Epidermal growth factor receptor

UniProt: P00533 | Entrez Gene: 1956
Basic Information

Protein Structure Visualization

Available PDB Structures:
Full Name:
Epidermal growth factor receptor (EC 2.7.10.1) (Proto-oncogene c-ErbB-1) (Receptor tyrosine-protein kinase erbB-1)
Entry Name:
EGFR_HUMAN
Gene Symbol:
EGFR
ERBB ERBB1 HER1
HUMAN PROTEIN ATLAS:
EGFR
Protein Family:
Protein kinase superfamily, Tyr protein kinase family, EGF receptor subfamily
Reviewed Status:
reviewed
Organism:
Homo sapiens (Human)
Protein Length:
1210 amino acids
Pharmacological Class:
Catalytic receptor
Function Main Class:
transmembrane signal receptor
Subcellular Location:
Cell membrane
Single-pass type I membrane protein
Endoplasmic reticulum membrane
Single-pass type I membrane protein
Golgi apparatus membrane
Single-pass type I membrane protein
Nucleus membrane
Single-pass type I membrane protein
Endosome
Endosome membrane
Nucleus
Activity Regulation:
Endocytosis and inhibition of the activated EGFR by phosphatases like PTPRJ and PTPRK constitute immediate regulatory mechanisms. Upon EGF-binding phosphorylates EPS15 that regulates EGFR endocytosis and activity. Moreover, inducible feedback inhibitors including LRIG1, SOCS4, SOCS5 and ERRFI1 constitute alternative regulatory mechanisms for the EGFR signaling. Up-regulated by NEU3-mediated desialylation of N-linked glycan at Asn-528.
Tissue Specificity:

Ubiquitously expressed. Isoform 2 is also expressed in ovarian cancers.

ECO:0000269 PubMed:17671655
Comprehensive Drug-Protein-ADE Network

Molecular Mechanism for Drug-ADE Associations

1083 Total Drugs
219 Unique Drugs
52 Unique ADEs
0 High Confidence
Loading DTA associations...
ADE Molecular Mechanism Mapping

Comprehensive Information for Personalized ADE

Comprehensive Information and Reliability for Drug-ADE Association

DTA Confidence Level
Layout Style
Show Labels
Total ADEs
53
9 High | 42 Medium | 1 Low Confidence
Total Drugs
329
2 Valid | 39 High | 178 Medium | 110 Low Confidence
ADE Confidence Profile
98%
Known/High-confidence interactions
Drug Confidence Profile
67%
Known/High-confidence interactions

This interactive network visualization shows the relationships between the 53 ADEs and 329 drugs associated with this target.

Adverse Drug Event (ADE)
Drug
Protein Target
53 ADEs 329 Drugs

ADE Type Distribution (Pie Chart)

ADE Type Distribution (Bar Chart)

Showing 1-5 of 0 ADEs

ADE 1 Adenocarcinoma

UMLS: C0001418 MeSH: D000230 Severity: Severe
Medical Classification
C04.557.470.200.025
Literature References
PMID: 20934974 PMID: 21541241 PMID: 22042947 PMID: 2523869 PMID: 27720938
Definition
A malignant epithelial tumor with a glandular organization.

ADE 2 Bladder Cancer

UMLS: C0005684 MeSH: D001749 Severity: Severe
Medical Classification
C04.588.945.947.960 C12.758.820.968 C12.777.829.813 C13.351.937.820.945 C13.351.968.829.707
Literature References
PMID: 11723127 PMID: 23523951

ADE 3 Bladder Neoplasm

UMLS: C0005695 MeSH: D001749 Severity: Moderate
Medical Classification
C04.588.945.947.960 C12.758.820.968 C12.777.829.813 C13.351.937.820.945 C13.351.968.829.707
Literature References
PMID: 11723127 PMID: 23523951
Definition
Tumors or cancer of the URINARY BLADDER.

ADE 4 Breast Cancer

UMLS: C0006142 MeSH: D001943 Severity: Severe
Medical Classification
C04.588.180 C17.800.090.500
Literature References
PMID: 16950593 PMID: 18768436 PMID: 19075277 PMID: 20135347 PMID: 20941507... and 1 more references

ADE 5 Carcinoma

UMLS: C0007097 MeSH: D002277 Severity: Critical
Medical Classification
C04.557.470.200
Literature References
PMID: 15302576
Definition
A malignant neoplasm made up of epithelial cells tending to infiltrate the surrounding tissues and give rise to metastases. It is a histological type of neoplasm and not a synonym for cancer.

ADE 6 Colon Cance

UMLS: C0007102 MeSH: D003110 Severity: Severe
Medical Classification
C04.588.274.476.411.307.180 C06.301.371.411.307.180 C06.405.249.411.307.180 C06.405.469.158.356.180 C06.405.469.491.307.180
Literature References
PMID: 14569062 PMID: 25200834

ADE 7 Rectal Cancer

UMLS: C0007113 MeSH: D012004 Severity: Severe
Medical Classification
C04.588.274.476.411.307.790 C06.301.371.411.307.790 C06.405.249.411.307.790 C06.405.469.491.307.790 C06.405.469.860.180.500
Literature References
PMID: 16839708

ADE 8 Lung Cancer Non Small Cell

UMLS: C0007131 MeSH: D002289 Severity: Critical
Medical Classification
C04.588.894.797.520.109.220.249 C08.381.540.140.500 C08.785.520.100.220.500
Literature References
PMID: 21336183 PMID: 21440325 PMID: 21478906 PMID: 21777763 PMID: 21782507... and 11 more references
Definition
A heterogeneous aggregate of at least three distinct histological types of lung cancer, including SQUAMOUS CELL CARCINOMA; ADENOCARCINOMA; and LARGE CELL CARCINOMA. They are dealt with collectively because of their shared treatment strategy.

ADE 9 Carcinoma Squamous

UMLS: C0007137 MeSH: D002294 Severity: Severe
Medical Classification
C04.557.470.200.400 C04.557.470.700.400
Literature References
PMID: 12942316 PMID: 22042947 PMID: 22948846
Definition
A carcinoma derived from stratified SQUAMOUS EPITHELIAL CELLS. It may also occur in sites where glandular or columnar epithelium is normally present. (From Stedman, 25th ed)

ADE 10 Cardiomyopathy Dilated

UMLS: C0007193 MeSH: D002311 Severity: Severe
Medical Classification
C14.280.195.160 C14.280.238.070
Literature References
PMID: 18599591
Definition
A form of CARDIAC MUSCLE disease that is characterized by ventricular dilation, VENTRICULAR DYSFUNCTION, and HEART FAILURE. Risk factors include SMOKING; ALCOHOL DRINKING; HYPERTENSION; INFECTION; PREGNANCY; and mutations in the LMNA gene encoding LAMIN TYPE A, a NUCLEAR LAMINA protein.

ADE 11 Cervix Neoplasm

UMLS: C0007873 MeSH: D002583 Severity: Severe
Medical Classification
C04.588.945.418.948.850 C13.351.500.852.593.131 C13.351.500.852.762.850 C13.351.937.418.875.850
Literature References
PMID: 18703609 PMID: 20859196 PMID: 21329967
Definition
Tumors or cancer of the UTERINE CERVIX.

ADE 12 Colon Nos Mass

UMLS: C0009375 MeSH: D003110 Severity: Moderate
Medical Classification
C04.588.274.476.411.307.180 C06.301.371.411.307.180 C06.405.249.411.307.180 C06.405.469.158.356.180 C06.405.469.491.307.180
Literature References
PMID: 14569062 PMID: 25200834
Definition
Tumors or cancer of the COLON.

ADE 13 Colon Rectal Cancer

UMLS: C0009402 MeSH: D015179 Severity: Critical
Medical Classification
C04.588.274.476.411.307 C06.301.371.411.307 C06.405.249.411.307 C06.405.469.158.356 C06.405.469.491.307 C06.405.469.860.180
Literature References
PMID: 17575224 PMID: 18998757

ADE 14 Colorectal Neoplasm

UMLS: C0009404 MeSH: D015179
Medical Classification
C04.588.274.476.411.307 C06.301.371.411.307 C06.405.249.411.307 C06.405.469.158.356 C06.405.469.491.307 C06.405.469.860.180
Literature References
PMID: 17575224 PMID: 18998757
Definition
Tumors or cancer of the COLON or the RECTUM or both. Risk factors for colorectal cancer include chronic ULCERATIVE COLITIS; FAMILIAL POLYPOSIS COLI; exposure to ASBESTOS; and irradiation of the CERVIX UTERI.

ADE 15 Dermatitis

UMLS: C0011603 MeSH: D003872 Severity: Moderate
Medical Classification
C17.800.174
Literature References
PMID: 27206134
Pharmacogenomic InformationPharmGKB
PharmGKB Reference:
PA443875
rs1829346
Effect: Increased Risk
rs36080650
Effect: Increased Risk
Increased Risk:2
Total Variants:2
Definition
Any inflammation of the skin.

ADE 16 Adult Onset Diabetes Mellitus

UMLS: C0011860 MeSH: D003924 Severity: Moderate
Medical Classification
C18.452.394.750.149 C19.246.300
Literature References
PMID: 22238402
Definition
A subclass of DIABETES MELLITUS that is not INSULIN-responsive or dependent (NIDDM). It is characterized initially by INSULIN RESISTANCE and HYPERINSULINEMIA; and eventually by GLUCOSE INTOLERANCE; HYPERGLYCEMIA; and overt diabetes. Type II diabetes mellitus is no longer considered a disease exclusively found in adults. Patients seldom develop KETOSIS but often exhibit OBESITY.

ADE 17 Endometriosis

UMLS: C0014175 MeSH: D004715 Severity: Moderate
Medical Classification
C13.351.500.163
Literature References
PMID: 21063030
Definition
A condition in which functional endometrial tissue is present outside the UTERUS. It is often confined to the PELVIS involving the OVARY, the ligaments, cul-de-sac, and the uterovesical peritoneum.

ADE 18 Esophageal Neoplasm

UMLS: C0014859 MeSH: D004938 Severity: Severe
Medical Classification
C04.588.274.476.205 C04.588.443.353 C06.301.371.205 C06.405.117.430 C06.405.249.205
Literature References
PMID: 21298351 PMID: 21468131 PMID: 22042947
Definition
Tumors or cancer of the ESOPHAGUS.

ADE 19 Fatigue

UMLS: C0015672 MeSH: D005221 Severity: Moderate
Medical Classification
C23.888.369
Literature References
PMID: 30053268
Pharmacogenomic InformationPharmGKB
PharmGKB Reference:
PA444153
UGT2B17 deficiency
Effect: Increased Risk
rs10499563
Effect: Increased Risk
rs10514231
Effect: Increased Risk
rs11212570
Effect: Decreased Risk
rs2069762
Effect: Decreased Risk
rs2228145
Effect: Decreased Risk
Increased Risk:4
Decreased Risk:6
Total Variants:10
Definition
The state of weariness following a period of exertion, mental or physical, characterized by a decreased capacity for work and reduced efficiency to respond to stimuli.

ADE 20 Gallbladder Neoplasm

UMLS: C0016978 MeSH: D005706 Severity: Severe
Medical Classification
C04.588.274.120.401 C06.130.320.401 C06.130.564.401 C06.301.120.401
Literature References
PMID: 24997986
Definition
Tumors or cancer of the gallbladder.

ADE 21 Glioblastoma

UMLS: C0017636 MeSH: D005909 Severity: Critical
Medical Classification
C04.557.465.625.600.380.080.335 C04.557.470.670.380.080.335 C04.557.580.625.600.380.080.335
Literature References
PMID: 19204207 PMID: 23917401 PMID: 26455392
Definition
A malignant form of astrocytoma histologically characterized by pleomorphism of cells, nuclear atypia, microhemorrhage, and necrosis. They may arise in any region of the central nervous system, with a predilection for the cerebral hemispheres, basal ganglia, and commissural pathways. Clinical presentation most frequently occurs in the fifth or sixth decade of life with focal neurologic signs or seizures.

ADE 22 Head And Neck Neoplasm

UMLS: C0018671 MeSH: D006258
Medical Classification
C04.588.443
Literature References
PMID: 12942316 PMID: 15342401 PMID: 23917044
Definition
Soft tissue tumors or cancer arising from the mucosal surfaces of the LIP; oral cavity; PHARYNX; LARYNX; and cervical esophagus. Other sites included are the NOSE and PARANASAL SINUSES; SALIVARY GLANDS; THYROID GLAND and PARATHYROID GLANDS; and MELANOMA and non-melanoma skin cancers of the head and neck. (from Holland et al., Cancer Medicine, 4th ed, p1651)

ADE 23 Body Fails To Respond To Insulin

UMLS: C0021655 MeSH: D007333 Severity: Moderate
Medical Classification
C18.452.394.968.500 G07.690.773.984.617
Literature References
PMID: 22238402
Pharmacogenomic InformationPharmGKB
PharmGKB Reference:
PA444626
rs1799978
Effect: Increased Risk
rs2245360
Effect: Increased Risk
Increased Risk:2
Total Variants:2
Definition
Diminished effectiveness of INSULIN in lowering blood sugar levels: requiring the use of 200 units or more of insulin per day to prevent HYPERGLYCEMIA or KETOSIS.

ADE 24 Fibroid

UMLS: C0023267 MeSH: D007889 Severity: Moderate
Medical Classification
C04.557.450.590.450
Literature References
PMID: 31468104
Pharmacogenomic InformationPharmGKB
PharmGKB Reference:
PA444737
CYP2D6 poor metabolizer
Effect: Increased Risk
CYP2D6*1, CYP2D6*10
Effect: Increased Risk
Increased Risk:2
Total Variants:2
Definition
A benign tumor derived from smooth muscle tissue, also known as a fibroid tumor. They rarely occur outside of the UTERUS and the GASTROINTESTINAL TRACT but can occur in the SKIN and SUBCUTANEOUS TISSUE, probably arising from the smooth muscle of small blood vessels in these tissues.

ADE 25 Lung Tumor

UMLS: C0024121 MeSH: D008175 Severity: Moderate
Medical Classification
C04.588.894.797.520 C08.381.540 C08.785.520
Literature References
PMID: 18927287 PMID: 19336973 PMID: 20934974 PMID: 21541241 PMID: 23523951... and 2 more references
Definition
Tumors or cancer of the LUNG.

ADE 26 Mammary Tumor

UMLS: C0024667 MeSH: D015674
Medical Classification
C04.588.531 C22.520
Literature References
PMID: 8603490
Definition
Tumors or cancer of the MAMMARY GLAND in animals (MAMMARY GLANDS, ANIMAL).

ADE 27 Mammary Neoplasms, Experimental

UMLS: C0024668 MeSH: D008325
Medical Classification
C04.588.531.500 C04.619.590 E05.598.500.496.843
Literature References
PMID: 2523869 PMID: 8603490
Definition
Experimentally induced mammary neoplasms in animals to provide a model for studying human BREAST NEOPLASMS.

ADE 28 Mesothelioma

UMLS: C0025500 MeSH: D008654 Severity: Critical
Medical Classification
C04.557.470.035.510 C04.557.470.660.510
Literature References
PMID: 21787763
Definition
A tumor derived from mesothelial tissue (peritoneum, pleura, pericardium). It appears as broad sheets of cells, with some regions containing spindle-shaped, sarcoma-like cells and other regions showing adenomatous patterns. Pleural mesotheliomas have been linked to exposure to asbestos. (Dorland, 27th ed)

ADE 29 Nasopharyngeal Neoplasm

UMLS: C0027439 MeSH: D009303
Medical Classification
C04.588.443.665.710.650 C07.550.350.650 C07.550.745.650 C09.647.710.650 C09.775.350.650 C09.775.549.650
Literature References
PMID: 21786012
Definition
Tumors or cancer of the NASOPHARYNX.

ADE 30 Neoplasm Invasiveness

UMLS: C0027626 MeSH: D009361
Medical Classification
C04.697.645 C23.550.727.645
Literature References
PMID: 18844224 PMID: 23867902
Definition
Ability of neoplasms to infiltrate and actively destroy surrounding tissue.

ADE 31 Metastasis

UMLS: C0027627 MeSH: D009362 Severity: Severe
Medical Classification
C04.697.650 C23.550.727.650
Literature References
PMID: 17369752 PMID: 17575224 PMID: 23867902
Definition
The transfer of a neoplasm from one organ or part of the body to another remote from the primary site.

ADE 32 Neoplasm Recurrence, Local

UMLS: C0027643 MeSH: D009364
Medical Classification
C04.697.655 C23.550.727.655
Literature References
PMID: 21786012 PMID: 22277784
Definition
The local recurrence of a neoplasm following treatment. It arises from microscopic cells of the original neoplasm that have escaped therapeutic intervention and later become clinically visible at the original site.

ADE 33 Bone Cancer, Osteogenic Sarcoma

UMLS: C0029463 MeSH: D012516 Severity: Critical
Medical Classification
C04.557.450.565.575.650 C04.557.450.795.620
Literature References
PMID: 22235915
Definition
A sarcoma originating in bone-forming cells, affecting the ends of long bones. It is the most common and most malignant of sarcomas of the bones, and occurs chiefly among 10- to 25-year-old youths. (From Stedman, 25th ed)

ADE 34 Neoplasia Of The Pancreas

UMLS: C0030297 MeSH: D010190 Severity: Severe
Medical Classification
C04.588.274.761 C04.588.322.475 C06.301.761 C06.689.667 C19.344.421
Literature References
PMID: 27720938
Definition
Tumors or cancer of the PANCREAS. Depending on the types of ISLET CELLS present in the tumors, various hormones can be secreted: GLUCAGON from PANCREATIC ALPHA CELLS; INSULIN from PANCREATIC BETA CELLS; and SOMATOSTATIN from the SOMATOSTATIN-SECRETING CELLS. Most are malignant except the insulin-producing tumors (INSULINOMA).

ADE 35 Papilloma

UMLS: C0030354 MeSH: D010212 Severity: Moderate
Medical Classification
C04.557.470.700.600
Literature References
PMID: 8603490
Definition
A circumscribed benign epithelial tumor projecting from the surrounding surface; more precisely, a benign epithelial neoplasm consisting of villous or arborescent outgrowths of fibrovascular stroma covered by neoplastic cells. (Stedman, 25th ed)

ADE 36 Adenomatous Polyposis Coli

UMLS: C0032580 MeSH: D011125 Severity: Severe
Medical Classification
C04.557.470.035.215.100 C04.588.274.476.411.307.089 C04.700.100 C06.301.371.411.307.090 C06.405.249.411.307.090 C06.405.469.158.356.090 C06.405.469.491.307.090 C06.405.469.578.249 C16.320.700.100
Literature References
PMID: 25200834
Definition
A polyposis syndrome due to an autosomal dominant mutation of the APC genes (GENES, APC) on CHROMOSOME 5. The syndrome is characterized by the development of hundreds of ADENOMATOUS POLYPS in the COLON and RECTUM of affected individuals by early adulthood.

ADE 37 Neoplasm Of Rectum

UMLS: C0034885 MeSH: D012004 Severity: Severe
Medical Classification
C04.588.274.476.411.307.790 C06.301.371.411.307.790 C06.405.249.411.307.790 C06.405.469.491.307.790 C06.405.469.860.180.500
Literature References
PMID: 16839708
Definition
Tumors or cancer of the RECTUM.

ADE 38 Abnormal Hepatic Function

UMLS: C0086565 Severity: Moderate
Literature References
PMID: 30053268

ADE 39 Adenocarcinoma Of Lung

UMLS: C0152013 MeSH: D000077192 Severity: Severe
Medical Classification
C04.557.470.200.025.022 C04.588.894.797.520.055
Literature References
PMID: 22071784 PMID: 22135231 PMID: 28144970
Definition
A carcinoma originating in the lung and the most common lung cancer type in never-smokers. Malignant cells exhibit distinct features such as glandular epithelial, or tubular morphology. Mutations in KRAS, EGFR, BRAF, and ERBB2 genes are associated with this cancer.

ADE 40 Cancer Of Nasopharynx

UMLS: C0153392 MeSH: D009303 Severity: Critical
Medical Classification
C04.588.443.665.710.650 C07.550.350.650 C07.550.745.650 C09.647.710.650 C09.775.350.650 C09.775.549.650
Literature References
PMID: 21786012

ADE 41 Gallbladder Cancer

UMLS: C0153452 MeSH: D005706 Severity: Critical
Medical Classification
C04.588.274.120.401 C06.130.320.401 C06.130.564.401 C06.301.120.401
Literature References
PMID: 24997986

ADE 42 Apoptosis

UMLS: C0162638 MeSH: D017209 Severity: Severe
Medical Classification
G04.146.160
Literature References
PMID: 30053268
Definition
A regulated cell death mechanism characterized by distinctive morphologic changes in the nucleus and cytoplasm, including the endonucleolytic cleavage of genomic DNA, at regularly spaced, internucleosomal sites, i.e., DNA FRAGMENTATION. It is genetically-programmed and serves as a balance to mitosis in regulating the size of animal tissues and in mediating pathologic processes associated with tumor growth.|Physiological forms of regulated cell death that occur during growth and development and tissue turnover.

ADE 43 Papillomatosis

UMLS: C0205875 MeSH: D010212
Medical Classification
C04.557.470.700.600
Literature References
PMID: 8603490

ADE 44 Adrenal Carcinoma

UMLS: C0206686 MeSH: D018268 Severity: Critical
Medical Classification
C04.557.470.200.025.152 C04.588.322.078.265.750 C19.053.098.265.750 C19.053.347.500.750 C19.344.078.265.750
Literature References
PMID: 23585556
Definition
A malignant neoplasm of the ADRENAL CORTEX. Adrenocortical carcinomas are unencapsulated anaplastic (ANAPLASIA) masses sometimes exceeding 20 cm or 200 g. They are more likely to be functional than nonfunctional, and produce ADRENAL CORTEX HORMONES that may result in hypercortisolism (CUSHING SYNDROME); HYPERALDOSTERONISM; and/or VIRILISM.

ADE 45 Course Of Illness

UMLS: C0242656 MeSH: D018450 Severity: Critical
Medical Classification
C23.550.291.656
Literature References
PMID: 20859196
Definition
The worsening of a disease over time. This concept is most often used for chronic and incurable diseases where the stage of the disease is an important determinant of therapy and prognosis.

ADE 46 Chloracne

UMLS: C0263454 MeSH: D054506 Severity: Moderate
Medical Classification
C17.800.030.575
Literature References
PMID: 21237254
Definition
ACNE-like skin eruptions caused by exposure to CHLORINE-containing compounds. Exposure can be by inhalation, ingestion, or through the skin. Chloracne is often seen in people who have occupational contact with chlorinated pesticides, wood preservatives, and sealants.

ADE 47 Chocolate Cyst

UMLS: C0269102 MeSH: D004715 Severity: Mild
Medical Classification
C13.351.500.163
Literature References
PMID: 21063030
Definition
An enlarged area of ENDOMETRIOSIS that resembles a tumor. It is usually found in the OVARY. When it is filled with old blood, it is known as a chocolate cyst.

ADE 48 Cancer Of Head And Neck

UMLS: C0278996 MeSH: D006258 Severity: Critical
Medical Classification
C04.588.443
Literature References
PMID: 12942316 PMID: 15342401 PMID: 23917044

ADE 49 Esophageal Cancer Squamous Cell

UMLS: C0279626 MeSH: D000077277 Severity: Critical
Medical Classification
C04.557.470.200.400.330 C04.557.470.700.400.565 C04.588.274.476.205.500 C04.588.443.353.500 C06.301.371.205.500 C06.405.117.430.500 C06.405.249.205.500
Literature References
PMID: 21947696
Definition
A carcinoma that originates usually from cells on the surface of the middle and lower third of the ESOPHAGUS. Tumor cells exhibit typical squamous morphology and form large polypoid lesions. Mutations in RNF6, LZTS1, TGFBR2, DEC1, and WWOX1 genes are associated with this cancer.

ADE 50 Craniofacial Abnormalities

UMLS: C0376634 MeSH: D019465
Medical Classification
C05.660.207 C16.131.621.207
Literature References
PMID: 10319864
Definition
Congenital structural deformities, malformations, or other abnormalities of the cranium and facial bones.

ADE 51 Neoplasm Of Ovary

UMLS: C0919267 MeSH: D010051 Severity: Severe
Medical Classification
C04.588.322.455 C13.351.500.056.630.705 C13.351.937.418.685 C19.344.410 C19.391.630.705
Literature References
PMID: 16211241 PMID: 21909139
Definition
Tumors or cancer of the OVARY. These neoplasms can be benign or malignant. They are classified according to the tissue of origin, such as the surface EPITHELIUM, the stromal endocrine cells, and the totipotent GERM CELLS.

ADE 52 Breast Neoplasm

UMLS: C1458155 MeSH: D001943 Severity: Moderate
Medical Classification
C04.588.180 C17.800.090.500
Literature References
PMID: 16950593 PMID: 18768436 PMID: 19075277 PMID: 20135347 PMID: 20941507... and 1 more references
Definition
Tumors or cancer of the human BREAST.

ADE 53 Carcinoma Of Liver

UMLS: C2239176 MeSH: D006528 Severity: Critical
Medical Classification
C04.557.470.200.025.255 C04.588.274.623.160 C06.301.623.160 C06.552.697.160
Literature References
PMID: 9029167
Pharmacogenomic InformationPharmGKB
PharmGKB Reference:
PA444447
rs12979860
Effect: Increased Risk
Increased Risk:1
Total Variants:1
Definition
A primary malignant neoplasm of epithelial liver cells. It ranges from a well-differentiated tumor with EPITHELIAL CELLS indistinguishable from normal HEPATOCYTES to a poorly differentiated neoplasm. The cells may be uniform or markedly pleomorphic, or form GIANT CELLS. Several classification schemes have been suggested.

Drug Type Distribution (Pie Chart)

Drug Type Distribution (Bar Chart)

Showing 1-5 of 0 drugs

Drug 1 Erlotinib

InChIkey: AAKJLRGGTJKAMG-UHFFFAOYSA-N MF: C22H23N3O4 MW: 393.44 Approved
LogP
3.48
HBA
6
HBD
1
TPSA
74.73 Ų
ATC Classification
L01EB02

Top 10 Target Binding Affinities (sorted by binding strength)

#1
Very High
Affinity: Ki=0.1nM
Reference: PMID: 25383627
#2
Very High
Affinity: Ki=0.1nM
Reference: PMID: 26639762
#3
Very High
Affinity: Ki=0.1nM
Reference: PMID: 26819674
#4
Very High
Affinity: Ki=0.3nM
Reference: PMID: 25383627
#5
Very High
Affinity: Kd=0.35nM
Reference: PMID: 18183025
#6
Very High
Affinity: Kd=0.35nM
Reference: PMID: 22037378
#7
Very High
Affinity: Kd=0.47nM
Reference: PMID: 22037378
#8
Very High
Affinity: Kd=0.47nM
Reference: PMID: 18183025
#9
Very High
Affinity: Kd=0.48nM
Reference: PMID: 22037378
#10
Very High
Affinity: Kd=0.48nM
Reference: PMID: 18183025
Showing top 10 of 204 total binding affinities

Drug 2 pyrazolanthrone

InChIkey: ACPOUJIDANTYHO-UHFFFAOYSA-N MF: C14H8N2O MW: 220.23 Experimental
LogP
2.67
HBA
2
HBD
1
TPSA
45.75 Ų
Drug Effect Type
downregulates expression
15923621

Drug 3 Equol

InChIkey: ADFCQWZHKCXPAJ-GFCCVEGCSA-N MF: C15H14O3 MW: 242.27 Investigational
LogP
2.82
HBA
3
HBD
2
TPSA
49.69 Ų
Drug Effect Type
reduces reactionenhances activityreduces activityenhances phosphorylationenhances chemical synthesis
21300668

Drug 4 Ellagic acid

InChIkey: AFSDNFLWKVMVRB-UHFFFAOYSA-N MF: C14H6O8 MW: 302.19 Investigational
LogP
1.31
HBA
8
HBD
4
TPSA
141.34 Ų

Top 10 Target Binding Affinities (sorted by binding strength)

#1
Medium
Affinity: IC50=690nM
Reference: PMID: 22377675

Drug 5 Brigatinib

InChIkey: AILRADAXUVEEIR-UHFFFAOYSA-N MF: C29H39ClN7O2P MW: 584.09 Approved
LogP
5.18
HBA
7
HBD
2
TPSA
95.67 Ų
ATC Classification
L01ED04

Top 10 Target Binding Affinities (sorted by binding strength)

#1
Medium
Affinity: IC50=0.7nM
Reference: PMID: 35413415
#2
Medium
Affinity: IC50=0.82nM
Reference: PMID: 35810715
#3
Medium
Affinity: IC50=1.5nM
Reference: PMID: 32631532
#4
Medium
Affinity: IC50=10.5nM
Reference: PMID: 35413415
#5
Medium
Affinity: IC50=11nM
Reference: PMID: 35413415
#6
Medium
Affinity: IC50=12.5nM
Reference: PMID: 34464874
#7
Inhibitor
Medium
Affinity: IC50=129nM
Reference: PMID: 21502504
#8
Medium
Affinity: IC50=130nM
Reference: PMID: 31718182
#9
Medium
Affinity: IC50=139.7nM
Reference: PMID: 35446588
#10
Medium
Affinity: IC50=13nM
Reference: PMID: 34464874
Showing top 10 of 43 total binding affinities

Drug 6 Doxorubicin

InChIkey: AOJJSUZBOXZQNB-TZSSRYMLSA-N MF: C27H29NO11 MW: 543.52 Approved
LogP
0.70
HBA
12
HBD
6
TPSA
206.07 Ų
ATC Classification
L01DB01
Drug Effect Type
modulates cotreatmentmodulates response to substance
15981280
modulates localizationreduces activityreduces export
17938326
enhances phosphorylation
17974986
modulates reactionmodulates expression
35218280

Drug 7 Epirubicin

InChIkey: AOJJSUZBOXZQNB-VTZDEGQISA-N MF: C27H29NO11 MW: 543.52 Approved
LogP
0.70
HBA
12
HBD
6
TPSA
206.07 Ų
ATC Classification
L01DB03
Drug Effect Type
modulates cotreatmentmodulates response to substance
18768436

Drug 8 Ah 6809

InChIkey: AQFFXPQJLZFABJ-UHFFFAOYSA-N MF: C17H14O5 MW: 298.29
LogP
3.43
HBA
5
HBD
1
TPSA
76.74 Ų
Drug Effect Type
reduces reactionmodulates bindingmodulates cotreatmentdownregulates expressionreduces phosphorylation
19407222

Drug 9 Propranolol

InChIkey: AQHHHDLHHXJYJD-UHFFFAOYSA-N MF: C16H21NO2 MW: 259.34 Approved
LogP
2.97
HBA
3
HBD
2
TPSA
41.49 Ų
ATC Classification
C07AA05C07BA05C07FX01
Drug Effect Type
reduces reactionenhances reactionenhances phosphorylationenhances uptake
18787115

Drug 10 Cimetidine

InChIkey: AQIXAKUUQRKLND-UHFFFAOYSA-N MF: C10H16N6S MW: 252.34 Approved
LogP
1.38
HBA
6
HBD
3
TPSA
114.19 Ų
ATC Classification
A02BA01A02BA51
Drug Effect Type
reduces reactionenhances phosphorylation
17295779

Drug 11 Copper sulfate

InChIkey: ARUVKPQLZAKDPS-UHFFFAOYSA-L MF: CuO4S MW: 159.61 Approved
LogP
-0.26
HBA
4
TPSA
88.64 Ų
ATC Classification
V03AB20
Drug Effect Type
enhances phosphorylation
10564177

Drug 12 N-acetylcysteamine

InChIkey: AXFZADXWLMXITO-UHFFFAOYSA-N MF: C4H9NOS MW: 119.19
LogP
0.44
HBA
3
HBD
2
TPSA
67.90 Ų
Drug Effect Type
reduces phosphorylation
20058253

Drug 13 Butein

InChIkey: AYMYWHCQALZEGT-ORCRQEGFSA-N MF: C15H12O5 MW: 272.25
LogP
2.41
HBA
5
HBD
4
TPSA
97.99 Ų

Top 10 Target Binding Affinities (sorted by binding strength)

#1
Medium
Affinity: IC50=8000nM
Reference: PMID: 16441060

Drug 14 Tanespimycin

InChIkey: AYUNIORJHRXIBJ-TXHRRWQRSA-N MF: C31H43N3O8 MW: 585.69 Investigational
LogP
3.96
HBA
11
HBD
4
TPSA
166.28 Ų
Drug Effect Type
downregulates expressionenhances degradation
16061882
downregulates expression
17010675
downregulates expression
22810956
downregulates expression
31370342

Drug 15 P-benzoquinone

InChIkey: AZQWKYJCGOJGHM-UHFFFAOYSA-N MF: C6H4O2 MW: 108.09
LogP
0.25
HBA
2
TPSA
34.14 Ų
Drug Effect Type
enhances reactionenhances phosphorylation
33814511

Drug 16 Ivermectin b1a

InChIkey: AZSNMRSAGSSBNP-XPNPUAGNSA-N MF: C48H74O14 MW: 875.09
LogP
5.60
HBA
14
HBD
3
TPSA
170.06 Ų
Drug Effect Type
downregulates expression
32959892

Drug 17 Methylmercury chloride

InChIkey: BABMCXWQNSQAOC-UHFFFAOYSA-M MF: CH3ClHg MW: 251.08
LogP
1.27
Drug Effect Type
enhances phosphorylation
28958600

Drug 18 Lapatinib

InChIkey: BCFGMOOMADDAQU-UHFFFAOYSA-N MF: C29H26ClFN4O4S MW: 581.06 Approved
LogP
7.68
HBA
7
HBD
2
TPSA
114.73 Ų
ATC Classification
L01EH01

Top 10 Target Binding Affinities (sorted by binding strength)

#1
Very High
Affinity: Kd=0.92nM
Reference: PMID: 18183025
#2
Very High
Affinity: Kd=0.92nM
Reference: PMID: 22037378
#3
High
Affinity: Kd=1.2nM
Reference: PMID: 18183025
#4
High
Affinity: Kd=1.2nM
Reference: PMID: 22037378
#5
High
Affinity: Kd=2.1nM
Reference: PMID: 18183025
#6
High
Affinity: Kd=2.1nM
Reference: PMID: 22037378
#7
High
Affinity: Kd=2.2nM
Reference: PMID: 22037378
#8
High
Affinity: Kd=2.2nM
Reference: PMID: 18183025
#9
High
Affinity: Kd=2.4nM
Reference: PMID: 18183025
#10
High
Affinity: Kd=2.4nM
Reference: PMID: 22037378
Showing top 10 of 121 total binding affinities
Drug Effect Type
reduces activity
15665275
reduces activity
17192538
reduces activity
19509167
reduces activity
20549698
reduces reactionmodulates reactionmodulates bindingenhances reactionmodulates response to substance
28739874

Drug 19 Cadmium

InChIkey: BDOSMKKIYDKNTQ-UHFFFAOYSA-N MF: Cd MW: 112.41 Experimental
LogP
-0.00
Drug Effect Type
reduces reactionenhances activity
25343777
reduces reactionenhances phosphorylation
26514923
reduces reactionmodulates reactionmodulates bindingenhances reactionenhances phosphorylationupregulates abundance
31468104

Drug 20 Dabrafenib

InChIkey: BFSMGDJOXZAERB-UHFFFAOYSA-N MF: C23H20F3N5O2S2 MW: 519.56 Approved
LogP
7.10
HBA
8
HBD
2
TPSA
147.48 Ų
ATC Classification
L01EC02
Drug Effect Type
reduces reactionenhances phosphorylation
38641160

Drug 21 Flavopiridol

InChIkey: BIIVYFLTOXDAOV-YVEFUNNKSA-N MF: C21H20ClNO5 MW: 401.84 Investigational
LogP
3.24
HBA
6
HBD
3
TPSA
94.14 Ų

Top 10 Target Binding Affinities (sorted by binding strength)

#1
Medium
Affinity: Kd=23nM
Reference: PMID: 18183025
#2
Low
Affinity: Kd=520nM
Reference: PMID: 22037378
#3
Low
Affinity: Kd=750nM
Reference: PMID: 22037378
#4
Very Low
Affinity: Kd=1200nM
Reference: PMID: 22037378
#5
Very Low
Affinity: Kd=1400nM
Reference: PMID: 18183025
#6
Very Low
Affinity: Kd=1400nM
Reference: PMID: 22037378
#7
Very Low
Affinity: Kd=1600nM
Reference: PMID: 22037378
#8
Very Low
Affinity: Kd=1700nM
Reference: PMID: 22037378
#9
Very Low
Affinity: Kd=2200nM
Reference: PMID: 22037378
#10
Very Low
Affinity: Kd=2300nM
Reference: PMID: 22037378
Showing top 10 of 14 total binding affinities

Drug 22 Raloxifene hydrochloride

InChIkey: BKXVVCILCIUCLG-UHFFFAOYSA-N MF: C28H28ClNO4S MW: 510.04
LogP
6.82
HBA
6
HBD
3
TPSA
98.24 Ų
Drug Effect Type
modulates cotreatmentreduces phosphorylation
18371987
modulates localizationdownregulates expressionreduces phosphorylation
23842642

Drug 23 Midostaurin

InChIkey: BMGQWWVMWDBQGC-IIFHNQTCSA-N MF: C35H30N4O4 MW: 570.64 Approved
LogP
6.24
HBA
8
HBD
1
TPSA
77.73 Ų
ATC Classification
L01EX10

Top 10 Target Binding Affinities (sorted by binding strength)

#1
High
Affinity: Kd=7nM
Reference: PMID: 18183025
#2
High
Affinity: Kd=8.8nM
Reference: PMID: 22037378
#3
High
Affinity: Kd=9.8nM
Reference: PMID: 22037378
#4
Medium
Affinity: Kd=13nM
Reference: PMID: 18183025
#5
Medium
Affinity: Kd=15nM
Reference: PMID: 18183025
#6
Medium
Affinity: Kd=17nM
Reference: PMID: 18183025
#7
Medium
Affinity: Kd=18nM
Reference: PMID: 18183025
#8
Medium
Affinity: Kd=19nM
Reference: PMID: 18183025
#9
Medium
Affinity: Kd=28nM
Reference: PMID: 18183025
#10
Medium
Affinity: Kd=53nM
Reference: PMID: 18183025
Showing top 10 of 33 total binding affinities

Drug 24 Chembl5278637

InChIkey: BOOOLEGQBVUTKC-YZNRPKAOSA-N MF: C24H32O2 MW: 352.51
LogP
5.90
HBA
2
HBD
1
TPSA
37.30 Ų
Drug Effect Type
downregulates expression
15318936
reduces reactiondownregulates expression
21080969

Drug 25 Am251

InChIkey: BUZAJRPLUGXRAB-UHFFFAOYSA-N MF: C22H21Cl2IN4O MW: 555.24
LogP
6.22
HBA
5
HBD
1
TPSA
50.16 Ų
Drug Effect Type
reduces reactionupregulates expression
27423937

Drug 26 Ici-164384

InChIkey: BVVFOLSZMQVDKV-KXQIQQEYSA-N MF: C34H55NO3 MW: 525.81 Experimental
LogP
7.99
HBA
4
HBD
2
TPSA
60.77 Ų
Drug Effect Type
reduces reactionupregulates expressionmodulates cotreatment
18629630

Drug 27 Ozone

InChIkey: CBENFWSGALASAD-UHFFFAOYSA-N MF: O3 MW: 48.00 Investigational
LogP
0.10
HBA
3
TPSA
51.21 Ų
Drug Effect Type
modulates reactionenhances phosphorylation
19536146
reduces reactionenhances phosphorylation
25303742

Drug 28 SB 203580

InChIkey: CDMGBJANTYXAIV-UHFFFAOYSA-N MF: C21H16FN3OS MW: 377.43
LogP
5.55
HBA
3
HBD
1
TPSA
77.85 Ų

Top 10 Target Binding Affinities (sorted by binding strength)

#1
High
Affinity: Kd=2nM
Reference: PMID: 18183025
#2
Medium
Affinity: Kd=13nM
Reference: PMID: 18183025
#3
Medium
Affinity: Kd=15nM
Reference: PMID: 18183025
#4
Medium
Affinity: Kd=16nM
Reference: PMID: 18183025
#5
Medium
Affinity: Kd=17nM
Reference: PMID: 18183025
#6
Medium
Affinity: Kd=19nM
Reference: PMID: 18183025
#7
Medium
Affinity: Kd=32nM
Reference: PMID: 18183025
#8
Medium
Affinity: Kd=34nM
Reference: PMID: 18183025
#9
Medium
Affinity: Kd=71nM
Reference: PMID: 18183025
#10
Low
Affinity: Kd=340nM
Reference: PMID: 22037378
Showing top 10 of 38 total binding affinities

Drug 29 Omipalisib

InChIkey: CGBJSGAELGCMKE-UHFFFAOYSA-N MF: C25H17F2N5O3S MW: 505.50 Investigational
LogP
6.00
HBA
8
HBD
1
TPSA
115.34 Ų
Drug Effect Type
reduces reactionupregulates expression
36125241

Drug 30 Hexachlorobenzene

InChIkey: CKAPSXZOOQJIBF-UHFFFAOYSA-N MF: C6Cl6 MW: 284.78
LogP
5.61
Drug Effect Type
reduces reactionenhances activityreduces activityenhances phosphorylationreduces response to substance
21205633
upregulates expressionenhances phosphorylation
23462309

Drug 31 Cyclophosphamide

InChIkey: CMSMOCZEIVJLDB-UHFFFAOYSA-N MF: C7H15Cl2N2O2P MW: 261.09 Approved
LogP
2.21
HBA
4
HBD
1
TPSA
51.38 Ų
ATC Classification
L01AA01
Drug Effect Type
modulates cotreatmentmodulates response to substance
15981280

Drug 32 2-Methoxyestradiol

InChIkey: CQOQDQWUFQDJMK-SSTWWWIQSA-N MF: C19H26O3 MW: 302.41 Investigational
LogP
3.62
HBA
3
HBD
2
TPSA
49.69 Ų
Drug Effect Type
downregulates expression
30779072

Drug 33 Chlorothalonil

InChIkey: CRQQGFGUEAVUIL-UHFFFAOYSA-N MF: C8Cl4N2 MW: 265.91
LogP
4.04
HBA
2
TPSA
47.58 Ų
Drug Effect Type
reduces phosphorylation
28426875

Drug 34 BMS-690514

InChIkey: CSGQVNMSRKWUSH-IAGOWNOFSA-N MF: C19H24N6O2 MW: 368.43 Investigational
LogP
2.09
HBA
7
HBD
3
TPSA
100.94 Ų

Top 10 Target Binding Affinities (sorted by binding strength)

#1
Inhibitor
Medium
Affinity: IC50=5nM
Reference: PMID: 20166197
#2
Low
Affinity: Kd=220nM
Reference: PMID: 30973735
#3
Active
Low
Affinity: Kd=225nM
Reference: PMID: 29191878

Drug 35 Chrysotile

InChIkey: CWBIFDGMOSWLRQ-UHFFFAOYSA-N MF: H4Mg3O9Si2 MW: 277.11
LogP
-2.65
HBA
9
HBD
3
TPSA
188.05 Ų
Drug Effect Type
reduces phosphorylation
15626777

Drug 36 Foretinib

InChIkey: CXQHYVUVSFXTMY-UHFFFAOYSA-N MF: C34H34F2N4O6 MW: 632.65 Investigational
LogP
5.86
HBA
10
HBD
2
TPSA
111.25 Ų

Top 10 Target Binding Affinities (sorted by binding strength)

#1
Medium
Affinity: IC50=2990nM
Reference: PMID: 26169763
#2
Medium
Affinity: IC50=2990nM
Reference: PMID: 25173590
#3
Medium
Affinity: IC50=2990nM
Reference: PMID: 25282672
#4
Medium
Affinity: IC50=2990nM
Reference: PMID: 28716639
#5
Medium
Affinity: IC50=3010nM
Reference: PMID: 31079967
#6
Medium
Affinity: IC50=3020nM
Reference: PMID: 32200199
#7
Medium
Affinity: IC50=3180nM
Reference: PMID: 32505087

Drug 37 Platycodin d

InChIkey: CYBWUNOAQPMRBA-NDTOZIJESA-N MF: C57H92O28 MW: 1,225.32
LogP
-5.38
HBA
28
HBD
17
TPSA
453.28 Ų
Drug Effect Type
downregulates expression
23867902
reduces reactionupregulates expressiondownregulates expression
27897231
reduces reactionupregulates expressiondownregulates expression
28711525

Drug 38 Selumetinib

InChIkey: CYOHGALHFOKKQC-UHFFFAOYSA-N MF: C17H15BrClFN4O3 MW: 457.68 Approved
LogP
3.99
HBA
6
HBD
3
TPSA
88.41 Ų
ATC Classification
L01EE04

Top 10 Target Binding Affinities (sorted by binding strength)

#1
Very Low
Affinity: Kd=2200nM
Reference: PMID: 22037378
#2
Very Low
Affinity: Kd=3000nM
Reference: PMID: 22037378
#3
Very Low
Affinity: Kd=4200nM
Reference: PMID: 22037378
#4
Very Low
Affinity: Kd=5000nM
Reference: PMID: 22037378
#5
Very Low
Affinity: Kd=5200nM
Reference: PMID: 22037378
#6
Very Low
Affinity: Kd=5300nM
Reference: PMID: 22037378
#7
Very Low
Affinity: Kd=5500nM
Reference: PMID: 22037378
#8
Very Low
Affinity: Kd=5700nM
Reference: PMID: 22037378
#9
Very Low
Affinity: Kd=7000nM
Reference: PMID: 22037378
#10
Very Low
Affinity: Kd=8000nM
Reference: PMID: 22037378
Showing top 10 of 11 total binding affinities

Drug 39 LY294002

InChIkey: CZQHHVNHHHRRDU-UHFFFAOYSA-N MF: C19H17NO3 MW: 307.34 Experimental
LogP
3.36
HBA
4
TPSA
42.68 Ų
Drug Effect Type
reduces reactionenhances activityenhances phosphorylation
15177934

Drug 40 Phenobarbital

InChIkey: DDBREPKUVSBGFI-UHFFFAOYSA-N MF: C12H12N2O3 MW: 232.24 Approved
LogP
1.36
HBA
5
HBD
2
TPSA
75.27 Ų
ATC Classification
N03AA02N05CB01
Drug Effect Type
reduces reactionenhances phosphorylation
25625231
reduces reactionenhances phosphorylation
30364229

Drug 41 Rottlerin

InChIkey: DEZFNHCVIZBHBI-ZHACJKMWSA-N MF: C30H28O8 MW: 516.54
LogP
5.40
HBA
8
HBD
5
TPSA
144.52 Ų
Drug Effect Type
reduces reactionenhances activityenhances phosphorylation
15177934
reduces reactionenhances phosphorylation
15723263

Drug 42 Sapitinib

InChIkey: DFJSJLGUIXFDJP-UHFFFAOYSA-N MF: C23H25ClFN5O3 MW: 473.93 Investigational
LogP
4.17
HBA
7
HBD
2
TPSA
88.61 Ų

Top 10 Target Binding Affinities (sorted by binding strength)

#1
Active
Very High
Affinity: Kd=1nM
Reference: PMID: 29191878
#2
Medium
Affinity: IC50=12nM
Reference: PMID: 24900741
#3
Medium
Affinity: IC50=12nM
Reference: PMID: 27769671
#4
Medium
Affinity: IC50=4nM
Reference: PMID: 30973735
#5
Medium
Affinity: IC50=4nM
Reference: PMID: 30878832
#6
Inhibitor
Medium
Affinity: IC50=4nM
Reference: PMID: 24900741
#7
Medium
Affinity: IC50=4nM
Reference: PMID: 24900741

Drug 43 Naringin

InChIkey: DFPMSGMNTNDNHN-ZPHOTFPESA-N MF: C27H32O14 MW: 580.53 Investigational
LogP
-1.17
HBA
14
HBD
8
TPSA
225.06 Ų
Drug Effect Type
reduces reactionupregulates expressionenhances phosphorylation
22766066

Drug 44 Acetovanillone

InChIkey: DFYRUELUNQRZTB-UHFFFAOYSA-N MF: C9H10O3 MW: 166.17 Investigational
LogP
1.60
HBA
3
HBD
1
TPSA
46.53 Ų
Drug Effect Type
reduces reactionenhances phosphorylation
26514923

Drug 45 Arsenic acid

InChIkey: DJHGAFSJWGLOIV-UHFFFAOYSA-N MF: AsH3O4 MW: 141.94
LogP
-2.17
HBA
4
HBD
3
TPSA
77.76 Ų
Drug Effect Type
enhances activitymodulates reactionenhances phosphorylation
14674888

Drug 46 Gw9662

InChIkey: DNTSIBUQMRRYIU-UHFFFAOYSA-N MF: C13H9ClN2O3 MW: 276.68 Experimental
LogP
4.10
HBA
2
HBD
1
TPSA
74.92 Ų
Drug Effect Type
reduces reactionenhances phosphorylation
31075703

Drug 47 Dibutyl phthalate

InChIkey: DOIRQSBPFJWKBE-UHFFFAOYSA-N MF: C16H22O4 MW: 278.34 Experimental
LogP
3.60
HBA
4
TPSA
52.60 Ų
ATC Classification
P03BX03
Drug Effect Type
reduces reactionenhances phosphorylation
22552774

Drug 48 7,8-Dihydro-7,8-dihydroxybenzo(a)pyrene 9,10-oxide

InChIkey: DQEPMTIXHXSFOR-UHFFFAOYSA-N MF: C20H14O3 MW: 302.32
LogP
3.43
HBA
3
HBD
2
TPSA
52.99 Ų
Drug Effect Type
reduces reactionenhances activityenhances phosphorylation
22457794

Drug 49 Drmcatbeksvapl-bntlrkbrsa-n

InChIkey: DRMCATBEKSVAPL-BNTLRKBRSA-N MF: C8H14N2O4Pt MW: 397.29
LogP
1.56
HBA
4
HBD
4
TPSA
98.66 Ų
Drug Effect Type
modulates cotreatmentreduces phosphorylation
13680161
enhances phosphorylation
16243822

Drug 50 Osimertinib

InChIkey: DUYJMQONPNNFPI-UHFFFAOYSA-N MF: C28H33N7O2 MW: 499.61 Approved
LogP
4.66
HBA
8
HBD
2
TPSA
87.55 Ų
ATC Classification
L01EB04

Top 10 Target Binding Affinities (sorted by binding strength)

#1
High
Affinity: Ki=1.5nM
Reference: PMID: 28603991
#2
High
Affinity: Ki=1.5nM
Reference: PMID: 28225269
#3
High
Affinity: Ki=1.6nM
Reference: PMID: 28603991
#4
High
Affinity: Ki=1.6nM
Reference: PMID: 28225269
#5
High
Affinity: Ki=2.2nM
Reference: PMID: 26639762
#6
High
Affinity: Ki=3.2nM
Reference: PMID: 26639762
#7
High
Affinity: Ki=3.5nM
Reference: PMID: 26639762
#8
Medium
Affinity: Ki=14nM
Reference: PMID: 28603991
#9
Medium
Affinity: Ki=14nM
Reference: PMID: 28225269
#10
Medium
Affinity: EC50=1193nM
Reference: PMID: 34624491
Showing top 10 of 233 total binding affinities
Drug Effect Type
reduces activity
28237877
downregulates expressionreduces phosphorylation
30145802
modulates reactionenhances reactionenhances phosphorylation
30623574
reduces reactiondownregulates expressionreduces response to substancereduces phosphorylation
30993382
reduces phosphorylation
36807944

Drug 51 Sphingosine-1-phosphate

InChIkey: DUYSYHSSBDVJSM-KRWOKUGFSA-N MF: C18H38NO5P MW: 379.47
LogP
4.74
HBA
6
HBD
4
TPSA
122.82 Ų
Drug Effect Type
reduces reactionenhances phosphorylation
26518876

Drug 52 U0126

InChIkey: DVEXZJFMOKTQEZ-JYFOCSDGSA-N MF: C18H16N6S2 MW: 380.49 Investigational
LogP
5.69
HBA
8
HBD
4
TPSA
202.26 Ų
Drug Effect Type
reduces reactionenhances activityenhances phosphorylation
15177934
reduces reactionenhances reactionenhances phosphorylation
24758408
reduces reactionupregulates expression
26455392

Drug 53 Toluene 2,4-Diisocyanate

InChIkey: DVKJHBMWWAPEIU-UHFFFAOYSA-N MF: C9H6N2O2 MW: 174.16
LogP
1.93
HBA
4
TPSA
58.86 Ų
Drug Effect Type
modulates reactionmodulates bindingupregulates expression
16908450

Drug 54 Gw2974

InChIkey: DYYZXRCFCVDSKD-UHFFFAOYSA-N MF: C23H21N7 MW: 395.46
LogP
4.31
HBA
6
HBD
1
TPSA
71.76 Ų

Top 10 Target Binding Affinities (sorted by binding strength)

#1
Medium
Affinity: IC50=1nM
Reference: PMID: 11378364
#2
Medium
Affinity: IC50=210nM
Reference: PMID: 11378364
#3
Medium
Affinity: IC50=7nM
Reference: PMID: 25794791

Drug 55 Verbascoside

InChIkey: FBSKJMQYURKNSU-ZLSOWSIRSA-N MF: C29H36O15 MW: 624.59 Investigational
LogP
-1.02
HBA
15
HBD
9
TPSA
245.29 Ų
Drug Effect Type
reduces reactionmodulates cotreatmentenhances phosphorylationreduces phosphorylation
21756928
modulates localizationenhances reactionreduces phosphorylation
21967610

Drug 56 Olmutinib

InChIkey: FDMQDKQUTRLUBU-UHFFFAOYSA-N MF: C26H26N6O2S MW: 486.59 Investigational
LogP
5.25
HBA
8
HBD
2
TPSA
110.86 Ų
ATC Classification
L01EB06

Top 10 Target Binding Affinities (sorted by binding strength)

#1
Medium
Affinity: IC50=0.9nM
Reference: PMID: 32402937
#2
Medium
Affinity: IC50=10nM
Reference: PMID: 26968253
#3
Medium
Affinity: IC50=10nM
Reference: PMID: 33540357
#4
Medium
Affinity: IC50=12.7nM
Reference: PMID: 32912435
#5
Medium
Affinity: IC50=13nM
Reference: PMID: 32912435
#6
Medium
Affinity: IC50=18nM
Reference: PMID: 29631132
#7
Medium
Affinity: IC50=2000nM
Reference: PMID: 29631132
#8
Medium
Affinity: IC50=39nM
Reference: PMID: 32402937
#9
Medium
Affinity: IC50=48nM
Reference: PMID: 32912435
#10
Medium
Affinity: IC50=9.2nM
Reference: PMID: 33540357
Showing top 10 of 11 total binding affinities

Drug 57 L-methionine

InChIkey: FFEARJCKVFRZRR-BYPYZUCNSA-N MF: C5H11NO2S MW: 149.21 Approved
LogP
0.85
HBA
4
HBD
2
TPSA
88.62 Ų
ATC Classification
V03AB26
Drug Effect Type
modulates cotreatmentreduces phosphorylation
38521369

Drug 58 Delphinidin chloride

InChIkey: FFNDMZIBVDSQFI-UHFFFAOYSA-N MF: C15H11ClO7 MW: 338.70
LogP
-0.38
HBA
7
HBD
6
TPSA
134.52 Ų

Top 10 Target Binding Affinities (sorted by binding strength)

#1
Medium
Affinity: IC50=6.27nM
Reference: PMID: 27484508
Drug Effect Type
reduces phosphorylation
18618485

Drug 59 apigenin-6,8-di-C-glycopyranoside

InChIkey: FIAAVMJLAGNUKW-VQVVXJKKSA-N MF: C27H30O15 MW: 594.52
LogP
-2.39
HBA
15
HBD
11
TPSA
271.20 Ų
Drug Effect Type
reduces activityreduces phosphorylation
21803027

Drug 60 4-hydroxybenzoic acid

InChIkey: FJKROLUGYXJWQN-UHFFFAOYSA-N MF: C7H6O3 MW: 138.12 Experimental
LogP
1.09
HBA
3
HBD
2
TPSA
57.53 Ų

Top 10 Target Binding Affinities (sorted by binding strength)

#1
Medium
Affinity: IC50=10nM
Reference: PMID: 1479375

Drug 61 4-(N-methyl-N-nitrosamino)-1-(3-pyridyl)-1-butanone

InChIkey: FLAQQSHRLBFIEZ-UHFFFAOYSA-N MF: C10H13N3O2 MW: 207.23
LogP
1.66
HBA
5
TPSA
62.63 Ų
Drug Effect Type
reduces reactionenhances phosphorylation
16671086

Drug 62 Dehydroepiandrosterone

InChIkey: FMGSKLZLMKYGDP-USOAJAOKSA-N MF: C19H28O2 MW: 288.42 Approved
LogP
3.88
HBA
2
HBD
1
TPSA
37.30 Ų
ATC Classification
A14AA07G03EA03G03XX01
Drug Effect Type
upregulates expressionenhances reaction
25969534

Drug 63 Benzo[a]pyrene

InChIkey: FMMWHPNWAFZXNH-UHFFFAOYSA-N MF: C20H12 MW: 252.31
LogP
5.74
Drug Effect Type
enhances response to substance
8608954
enhances phosphorylation
19181443

Drug 64 1,4-naphthoquinone

InChIkey: FRASJONUBLZVQX-UHFFFAOYSA-N MF: C10H6O2 MW: 158.15
LogP
1.62
HBA
2
TPSA
34.14 Ų
Drug Effect Type
reduces reactionenhances reactionenhances phosphorylation
33814511

Drug 65 Benzo[b]fluoranthene

InChIkey: FTOVXSOBNPWTSH-UHFFFAOYSA-N MF: C20H12 MW: 252.31
LogP
5.64
Drug Effect Type
modulates localizationupregulates expression
21776270

Drug 66 Naringenin

InChIkey: FTVWIRXFELQLPI-ZDUSSCGKSA-N MF: C15H12O5 MW: 272.25 Experimental
LogP
2.51
HBA
5
HBD
3
TPSA
86.99 Ų
Drug Effect Type
reduces reactionupregulates expression
25866363

Drug 67 Betulin

InChIkey: FVWJYYTZTCVBKE-ROUWMTJPSA-N MF: C30H50O2 MW: 442.72 Investigational
LogP
7.00
HBA
2
HBD
2
TPSA
40.46 Ų
Drug Effect Type
modulates cotreatmentdownregulates expressionreduces phosphorylation
27447558

Drug 68 Baicalein

InChIkey: FXNFHKRTJBSTCS-UHFFFAOYSA-N MF: C15H10O5 MW: 270.24 Investigational
LogP
2.58
HBA
5
HBD
3
TPSA
90.90 Ų
Drug Effect Type
reduces reactionenhances phosphorylation
25625231
enhances reactionreduces phosphorylation
33838155
modulates binding
38230788

Drug 69 CI-1040

InChIkey: GFMMXOIFOQCCGU-UHFFFAOYSA-N MF: C17H14ClF2IN2O2 MW: 478.66 Investigational
LogP
5.50
HBA
3
HBD
2
TPSA
50.36 Ų
Drug Effect Type
reduces phosphorylation
16261397

Drug 70 Fluorouracil (5-FU)

InChIkey: GHASVSINZRGABV-UHFFFAOYSA-N MF: C4H3FN2O2 MW: 130.08 Approved
LogP
-0.80
HBA
2
HBD
2
TPSA
65.72 Ų
ATC Classification
L01BC02L01BC52

Top 10 Target Binding Affinities (sorted by binding strength)

#1
Medium
Affinity: IC50=320nM
Reference: PMID: 20583855
Drug Effect Type
modulates cotreatmentmodulates response to substance
15981280
modulates response to substance
16836928
modulates response to substance
17169374
enhances reactionreduces activitydownregulates expressionreduces phosphorylation
17918158
modulates reactiondownregulates expression
17982676
enhances phosphorylation
18794807

Drug 71 Tarceva

InChIkey: GTTBEUCJPZQMDZ-UHFFFAOYSA-N MF: C22H24ClN3O4 MW: 429.90
LogP
4.28
HBA
6
HBD
2
TPSA
74.73 Ų

Top 10 Target Binding Affinities (sorted by binding strength)

#1
High
Affinity: ki=1.4nM
Reference: Fabian MA, et al., 2005:http://www.ncbi.nlm.nih.gov/entrez/query.fcgi?cmd=Retrieve&db=pubmed&dopt=Abstract&list_uids=15711537&query_hl=2&itool=pubmed_docsum
#2
Medium
Affinity: IC50=420nM
Reference: PMID: 19815412
#3
Medium
Affinity: IC50=70nM
Reference: PMID: 30055463
Drug Effect Type
reduces activity
12907618
reduces response to substance
16407879
reduces phosphorylation
16891461
reduces reactionenhances phosphorylation
19168569
reduces activitymodulates response to substance
21080748
modulates bindingenhances reaction
21787763
enhances reactiondownregulates expressionreduces glycosylation
22223758
reduces activity
22751098
reduces phosphorylation
23099361
reduces activity
23440206
reduces reactionenhances activityreduces activitydownregulates expressionenhances phosphorylationreduces phosphorylation
23548265
reduces phosphorylation
23894143
reduces reactionenhances phosphorylation
25625231
reduces reactionupregulates expression
26455392
reduces reactionenhances phosphorylation
28101945
downregulates expression
30136359
reduces reactionenhances phosphorylation
30364229
reduces reactionenhances phosphorylation
30623574

Drug 72 Terfenadine

InChIkey: GUGOEEXESWIERI-UHFFFAOYSA-N MF: C32H41NO2 MW: 471.67 Approved
LogP
6.38
HBA
3
HBD
2
TPSA
43.70 Ų
ATC Classification
R06AX12
Drug Effect Type
reduces reactionreduces phosphorylation
19289568

Drug 73 Troglitazone

InChIkey: GXPHKUHSUJUWKP-UHFFFAOYSA-N MF: C24H27NO5S MW: 441.54 Approved
LogP
4.70
HBA
7
HBD
2
TPSA
110.16 Ų
ATC Classification
A10BG01
Drug Effect Type
modulates cotreatmentdownregulates expression
32822399

Drug 74 Gilteritinib

InChIkey: GYQYAJJFPNQOOW-UHFFFAOYSA-N MF: C29H44N8O3 MW: 552.71 Approved
LogP
3.48
HBA
10
HBD
3
TPSA
121.11 Ų
ATC Classification
L01EX13

Top 10 Target Binding Affinities (sorted by binding strength)

#1
Active
Very Low
Affinity: Kd=3502nM
Reference: PMID: 29191878

Drug 75 3-(4-t-butylphenyl)-N-(2,3-dihydrobenzo(b)(1,4)dioxin-6-yl)acrylamide

InChIkey: GZTFUVZVLYUPRG-IZZDOVSWSA-N MF: C21H23NO3 MW: 337.41
LogP
4.48
HBA
4
HBD
1
TPSA
47.56 Ų
Drug Effect Type
upregulates expression
21349818

Drug 76 Zinc

InChIkey: HCHKCACWOHOZIP-UHFFFAOYSA-N MF: Zn MW: 65.38 Approved
LogP
-0.00
ATC Classification
C05AX04
Drug Effect Type
reduces reactionenhances phosphorylation
12915106
reduces reactionmodulates reactionenhances phosphorylation
12972402
reduces reactionenhances phosphorylation
15980035
reduces reactionenhances activityenhances phosphorylation
16410015

Drug 77 Acrolein

InChIkey: HGINCPLSRVDWNT-UHFFFAOYSA-N MF: C3H4O MW: 56.06
LogP
0.37
HBA
1
TPSA
17.07 Ų
Drug Effect Type
enhances activityenhances phosphorylation
11329622
reduces reactionmodulates reactionupregulates expressionenhances phosphorylation
15531749

Drug 78 Polychlorinated Dibenzodioxins

InChIkey: HGUFODBRKLSHSI-UHFFFAOYSA-N MF: C12H4Cl4O2 MW: 321.97
LogP
6.20
HBA
2
TPSA
18.46 Ų
Drug Effect Type
reduces reactionmodulates binding
2033054
modulates response to substance
9163677
upregulates expression
9787404
enhances activityenhances reactionenhances phosphorylation
11309286
reduces reactionenhances activityenhances phosphorylation
17934341
enhances phosphorylation
20971882
enhances phosphorylation
26971374

Drug 79 Staurosporine

InChIkey: HKSZLNNOFSGOKW-FYTWVXJKSA-N MF: C28H26N4O3 MW: 466.53 Experimental
LogP
5.07
HBA
7
HBD
2
TPSA
69.45 Ų

Top 10 Target Binding Affinities (sorted by binding strength)

#1
Very High
Affinity: Kd=0.35nM
Reference: PMID: 22037378
#2
Very High
Affinity: Kd=0.77nM
Reference: PMID: 22037378
#3
High
Affinity: Kd=3nM
Reference: PMID: 18183025
#4
High
Affinity: Kd=6nM
Reference: PMID: 18183025
#5
Medium
Affinity: Kd=11nM
Reference: PMID: 18183025
#6
Medium
Affinity: Kd=12nM
Reference: PMID: 18183025
#7
Medium
Affinity: Kd=21nM
Reference: PMID: 18183025
#8
Medium
Affinity: Kd=27nM
Reference: PMID: 18183025
#9
Medium
Affinity: Kd=29nM
Reference: PMID: 18183025
#10
Medium
Affinity: Kd=37nM
Reference: PMID: 18183025
Showing top 10 of 72 total binding affinities
Drug Effect Type
reduces reactionenhances activityenhances phosphorylation
15177934

Drug 80 Everolimus

InChIkey: HKVAMNSJSFKALM-GKUWKFKPSA-N MF: C53H83NO14 MW: 958.22 Approved
LogP
6.14
HBA
15
HBD
3
TPSA
204.66 Ų
ATC Classification
L01EG02L04AA18
Drug Effect Type
reduces reactionupregulates expression
28711525

Drug 81 Acrylamide

InChIkey: HRPVXLWXLXDGHG-UHFFFAOYSA-N MF: C3H5NO MW: 71.08
LogP
0.36
HBA
2
HBD
1
TPSA
43.09 Ų
Drug Effect Type
reduces phosphorylation
10753475
modulates phosphorylation
11462982
reduces reactionupregulates expression
24508477

Drug 82 Methoxychlor

InChIkey: IAKOZHOLGAGEJT-UHFFFAOYSA-N MF: C16H15Cl3O2 MW: 345.65
LogP
5.21
HBA
2
TPSA
18.46 Ų
Drug Effect Type
enhances phosphorylation
28426875

Drug 83 Bisphenol a

InChIkey: IISBACLAFKSPIT-UHFFFAOYSA-N MF: C15H16O2 MW: 228.29 Experimental
LogP
3.42
HBA
2
HBD
2
TPSA
40.46 Ų
Drug Effect Type
reduces reactionenhances phosphorylation
28426875
reduces reactionmodulates bindingenhances reactionenhances phosphorylation
29383186
modulates reactionmodulates bindingmodulates localizationenhances reactionenhances phosphorylation
30615907
upregulates expression
31016847
reduces reactionenhances phosphorylation
31075703
downregulates expression
31675489
enhances phosphorylation
32466334
upregulates expression
34186270

Drug 84 Rutin

InChIkey: IKGXIBQEEMLURG-NVPNHPEKSA-N MF: C27H30O16 MW: 610.52 Approved
LogP
-1.69
HBA
16
HBD
10
TPSA
269.43 Ų
ATC Classification
C05CA01C05CA51
Drug Effect Type
reduces reactionmodulates localization
21967610

Drug 85 Baicalin

InChIkey: IKIIZLYTISPENI-ZFORQUDYSA-N MF: C21H18O11 MW: 446.36
LogP
0.14
HBA
11
HBD
6
TPSA
187.12 Ų
Drug Effect Type
reduces reactionenhances phosphorylation
25625231

Drug 86 Phytic acid

InChIkey: IMQLKJBTEOYOSI-UHFFFAOYSA-N MF: C6H18O24P6 MW: 660.04 Investigational
LogP
-3.13
HBA
24
HBD
12
TPSA
459.42 Ų
Drug Effect Type
reduces reactionreduces phosphorylation
15626777

Drug 87 Primaquine

InChIkey: INDBQLZJXZLFIT-UHFFFAOYSA-N MF: C15H21N3O MW: 259.35 Approved
LogP
3.56
HBA
4
HBD
2
TPSA
60.17 Ų
ATC Classification
P01BA03
Drug Effect Type
reduces reactionenhances degradationenhances uptake
23125191

Drug 88 Ah23848 (racemic)

InChIkey: IOFUFYLETVNNRF-OWOJBTEDSA-N MF: C29H35NO5 MW: 477.59
LogP
4.67
HBA
6
HBD
1
TPSA
76.07 Ų
Drug Effect Type
reduces reactionmodulates bindingmodulates cotreatmentdownregulates expressionreduces phosphorylation
19407222

Drug 89 Nazartinib

InChIkey: IOMMMLWIABWRKL-WUTDNEBXSA-N MF: C26H31ClN6O2 MW: 495.02 Investigational
LogP
4.33
HBA
8
HBD
1
TPSA
83.36 Ų

Top 10 Target Binding Affinities (sorted by binding strength)

#1
Medium
Affinity: IC50=161nM
Reference: PMID: 27433829
#2
Medium
Affinity: IC50=25nM
Reference: PMID: 26968253
#3
Medium
Affinity: IC50=31nM
Reference: PMID: 36561076
#4
Medium
Affinity: IC50=4.18nM
Reference: PMID: 27433829
#5
Medium
Affinity: IC50=6.11nM
Reference: PMID: 27433829
Showing top 10 of 15 total binding affinities

Drug 90 Palmitic acid

InChIkey: IPCSVZSSVZVIGE-UHFFFAOYSA-N MF: C16H32O2 MW: 256.42 Approved
LogP
5.55
HBA
2
HBD
1
TPSA
37.30 Ų
Drug Effect Type
reduces reactionmodulates cotreatmentenhances phosphorylation
37523837
reduces reactionupregulates expressionmodulates cotreatment
38103844

Drug 91 Luteolin

InChIkey: IQPNAANSBPBGFQ-UHFFFAOYSA-N MF: C15H10O6 MW: 286.24 Experimental
LogP
2.28
HBA
6
HBD
4
TPSA
111.13 Ų
Drug Effect Type
reduces reactionenhances phosphorylation
10556937
reduces reactionmodulates activitymodulates response to substancereduces phosphorylation
12168845
reduces reactionenhances activityenhances phosphorylationreduces phosphorylation
15135307
reduces reactionenhances phosphorylation
22926442

Drug 92 Benzyl butyl phthalate

InChIkey: IRIAEXORFWYRCZ-UHFFFAOYSA-N MF: C19H20O4 MW: 312.36
LogP
4.00
HBA
4
TPSA
52.60 Ų
Drug Effect Type
reduces reactionenhances phosphorylation
22552774

Drug 93 4-tert-octylphenol

InChIkey: ISAVYTVYFVQUDY-UHFFFAOYSA-N MF: C14H22O MW: 206.32
LogP
4.11
HBA
1
HBD
1
TPSA
20.23 Ų
Drug Effect Type
enhances phosphorylation
32466334

Drug 94 Pirfenidone

InChIkey: ISWRGOKTTBVCFA-UHFFFAOYSA-N MF: C12H11NO MW: 185.22 Approved
LogP
2.15
HBA
2
TPSA
22.00 Ų
ATC Classification
L04AX05
Drug Effect Type
reduces reactionmodulates bindingenhances reactionenhances phosphorylationreduces phosphorylation
28739874

Drug 95 Hydroxychlor

InChIkey: IUGDILGOLSSKNE-UHFFFAOYSA-N MF: C14H11Cl3O2 MW: 317.59
LogP
4.60
HBA
2
HBD
2
TPSA
40.46 Ų
Drug Effect Type
enhances phosphorylation
28426875

Drug 96 Indole-3-carbinol

InChIkey: IVYPNXXAYMYVSP-UHFFFAOYSA-N MF: C9H9NO MW: 147.17 Investigational
LogP
1.66
HBA
1
HBD
2
TPSA
36.02 Ų
Drug Effect Type
downregulates expression
18025290

Drug 97 Ribavirin

InChIkey: IWUCXVSUMQZMFG-AFCXAGJDSA-N MF: C8H12N4O5 MW: 244.20 Approved
LogP
-2.31
HBA
9
HBD
4
TPSA
143.72 Ų
ATC Classification
J05AP01

Drug 98 Cucurbitacin b

InChIkey: IXQKXEUSCPEQRD-DKRGWESNSA-N MF: C32H46O8 MW: 558.70
LogP
3.50
HBA
8
HBD
3
TPSA
138.20 Ų
Drug Effect Type
modulates cotreatmentreduces phosphorylation
26183715

Drug 99 Amiodarone

InChIkey: IYIKLHRQXLHMJQ-UHFFFAOYSA-N MF: C25H29I2NO3 MW: 645.31 Approved
LogP
6.94
HBA
4
TPSA
42.68 Ų
ATC Classification
C01BD01
Drug Effect Type
reduces reactionenhances reactionenhances phosphorylationreduces phosphorylation
26515726

Drug 100 Neocuproine

InChIkey: IYRGXJIJGHOCFS-UHFFFAOYSA-N MF: C14H12N2 MW: 208.26
LogP
3.40
HBA
2
TPSA
25.78 Ų
Drug Effect Type
modulates bindingenhances phosphorylation
18346929

Drug 101 Kaempferol

InChIkey: IYRMWMYZSQPJKC-UHFFFAOYSA-N MF: C15H10O6 MW: 286.24 Experimental
LogP
2.28
HBA
6
HBD
4
TPSA
111.13 Ų

Top 10 Target Binding Affinities (sorted by binding strength)

#1
Medium
Affinity: IC50=3nM
Reference: PMID: 1479375

Drug 102 Didecyldimethylammonium

InChIkey: JGFDZZLUDWMUQH-UHFFFAOYSA-N MF: C22H48N+ MW: 326.62 Approved
LogP
7.34
ATC Classification
D08AJ06
Drug Effect Type
downregulates expression
32763356

Drug 103 Zinc;dichloride

InChIkey: JIAARYAFYJHUJI-UHFFFAOYSA-L MF: Cl2Zn MW: 136.29 Approved
LogP
1.38
ATC Classification
B05XA12C05AX04
Drug Effect Type
enhances phosphorylation
21540303

Drug 104 Veliparib

InChIkey: JNAHVYVRKWKWKQ-CYBMUJFWSA-N MF: C13H16N4O MW: 244.29 Investigational
LogP
2.29
HBA
4
HBD
3
TPSA
83.80 Ų
ATC Classification
L01XK05
Drug Effect Type
modulates localization
21719137
reduces response to substance
21912620

Drug 105 Fedratinib

InChIkey: JOOXLOJCABQBSG-UHFFFAOYSA-N MF: C27H36N6O3S MW: 524.68 Approved
LogP
6.38
HBA
7
HBD
3
TPSA
116.86 Ų
ATC Classification
L01EJ02

Top 10 Target Binding Affinities (sorted by binding strength)

#1
Low
Affinity: Kd=570nM
Reference: PMID: 22037378
#2
Low
Affinity: Kd=580nM
Reference: PMID: 22037378
#3
Very Low
Affinity: Kd=1500nM
Reference: PMID: 22037378
#4
Very Low
Affinity: Kd=3300nM
Reference: PMID: 22037378
#5
Very Low
Affinity: Kd=3400nM
Reference: PMID: 22037378
#6
Very Low
Affinity: Kd=3800nM
Reference: PMID: 22037378
#7
Very Low
Affinity: Kd=5600nM
Reference: PMID: 22037378
#8
Very Low
Affinity: Kd=5800nM
Reference: PMID: 22037378
#9
Very Low
Affinity: Kd=6200nM
Reference: PMID: 22037378

Drug 106 Dobutamine

InChIkey: JRWZLRBJNMZMFE-UHFFFAOYSA-N MF: C18H23NO3 MW: 301.38 Approved
LogP
3.35
HBA
4
HBD
4
TPSA
72.72 Ų
ATC Classification
C01CA07
Drug Effect Type
reduces reactionenhances reactionmodulates cotreatmentenhances phosphorylationenhances uptake
18787115

Drug 107 Neratinib

InChIkey: JWNPDZNEKVCWMY-VQHVLOKHSA-N MF: C30H29ClN6O3 MW: 557.04 Approved
LogP
6.08
HBA
8
HBD
2
TPSA
112.40 Ų
ATC Classification
L01EH02

Top 10 Target Binding Affinities (sorted by binding strength)

#1
Very High
Affinity: Kd=0.37nM
Reference: PMID: 22037378
#2
Very High
Affinity: Kd=0.61nM
Reference: PMID: 22037378
#3
Very High
Affinity: Kd=0.63nM
Reference: PMID: 22037378
#4
Very High
Affinity: Kd=0.67nM
Reference: PMID: 22037378
#5
Very High
Affinity: Kd=0.91nM
Reference: PMID: 22037378
#6
Very High
Affinity: Kd=0.93nM
Reference: PMID: 22037378
#7
Very High
Affinity: Kd=1nM
Reference: PMID: 22037378
#8
High
Affinity: Kd=1.1nM
Reference: PMID: 22037378
#9
High
Affinity: Kd=1.1nM
Reference: PMID: 30973735
#10
High
Affinity: Kd=1.5nM
Reference: PMID: 22037378
Showing top 10 of 37 total binding affinities
Drug Effect Type
reduces activity
21322567
reduces activity
22242139

Drug 108 Quinazoline

InChIkey: JWVCLYRUEFBMGU-UHFFFAOYSA-N MF: C8H6N2 MW: 130.15
LogP
1.63
HBA
2
TPSA
25.78 Ų

Top 10 Target Binding Affinities (sorted by binding strength)

#1
Medium
Affinity: IC50=27nM
Reference: PMID: 8627606
Drug Effect Type
reduces phosphorylation
10753475
reduces reactionenhances activity
21075094

Drug 109 Isoproterenol

InChIkey: JWZZKOKVBUJMES-UHFFFAOYSA-N MF: C11H17NO3 MW: 211.26 Approved
LogP
1.52
HBA
4
HBD
4
TPSA
72.72 Ų
ATC Classification
C01CA02R03AB02R03AK02... (+2)
Drug Effect Type
enhances reactionenhances uptake
18787115

Drug 110 1,2-naphthoquinone

InChIkey: KETQAJRQOHHATG-UHFFFAOYSA-N MF: C10H6O2 MW: 158.15
LogP
1.47
HBA
2
TPSA
34.14 Ų
Drug Effect Type
enhances activityenhances phosphorylation
24067727
reduces reactionenhances reactionenhances phosphorylation
33814511

Drug 111 Hyperforin

InChIkey: KGSZHKRKHXOAMG-HQKKAZOISA-N MF: C35H52O4 MW: 536.79 Nutraceutical
LogP
8.99
HBA
4
HBD
1
TPSA
71.44 Ų
Drug Effect Type
reduces phosphorylation
32485087

Drug 112 Ruthenium

InChIkey: KJTLSVCANCCWHF-UHFFFAOYSA-N MF: Ru MW: 101.07
LogP
0.00
Drug Effect Type
modulates bindingdownregulates expression
34896434

Drug 113 Dihydromyricetin

InChIkey: KJXSIXMJHKAJOD-LSDHHAIUSA-N MF: C15H12O8 MW: 320.25 Investigational
LogP
0.89
HBA
8
HBD
6
TPSA
147.68 Ų
Drug Effect Type
reduces reactiondownregulates expressionenhances phosphorylationreduces phosphorylation
36807944

Drug 114 Clofibrate

InChIkey: KNHUKKLJHYUCFP-UHFFFAOYSA-N MF: C12H15ClO3 MW: 242.70 Approved
LogP
3.06
HBA
3
TPSA
35.53 Ų
ATC Classification
C10AB01
Drug Effect Type
reduces reactiondownregulates expression
21080969

Drug 115 Celastrol

InChIkey: KQJSQWZMSAGSHN-JJWQIEBTSA-N MF: C29H38O4 MW: 450.61
LogP
6.70
HBA
4
HBD
2
TPSA
74.60 Ų
Drug Effect Type
downregulates expression
17010675
modulates cotreatmentdownregulates expressionmodulates expression
20007406

Drug 116 Prunetin

InChIkey: KQMVAGISDHMXJJ-UHFFFAOYSA-N MF: C16H12O5 MW: 284.26
LogP
2.88
HBA
5
HBD
2
TPSA
79.90 Ų

Top 10 Target Binding Affinities (sorted by binding strength)

#1
Medium
Affinity: IC50=4nM
Reference: PMID: 1479375

Drug 117 Crizotinib

InChIkey: KTEIFNKAUNYNJU-GFCCVEGCSA-N MF: C21H22Cl2FN5O MW: 450.34 Approved
LogP
5.95
HBA
6
HBD
2
TPSA
77.99 Ų
ATC Classification
L01ED01

Top 10 Target Binding Affinities (sorted by binding strength)

#1
Medium
Affinity: IC50=681nM
Reference: PMID: 30927566
#2
Very Low
Affinity: Kd=2700nM
Reference: PMID: 22037378
Drug Effect Type
reduces response to substance
21791641
reduces response to substance
22235099
enhances phosphorylationreduces response to substance
22277784
enhances reactionreduces response to substance
22553343

Drug 118 Imatinib

InChIkey: KTUFNOKKBVMGRW-UHFFFAOYSA-N MF: C29H31N7O MW: 493.60 Approved
LogP
4.61
HBA
7
HBD
2
TPSA
86.28 Ų
ATC Classification
L01EA01

Top 10 Target Binding Affinities (sorted by binding strength)

#1
Medium
Affinity: IC50=0.11nM
Reference: PMID: 35696863
#2
Medium
Affinity: Kd=76nM
Reference: PMID: 18183025
#3
Very Low
Affinity: Kd=7600nM
Reference: PMID: 22037378
#4
Very Low
Affinity: Kd=7600nM
Reference: PMID: 18183025

Drug 119 Lithium chloride

InChIkey: KWGKDLIKAYFUFQ-UHFFFAOYSA-M MF: ClLi MW: 42.39 Experimental
LogP
-3.00
Drug Effect Type
upregulates expressionreduces activityenhances phosphorylation
22493441

Drug 120 Spebrutinib

InChIkey: KXBDTLQSDKGAEB-UHFFFAOYSA-N MF: C22H22FN5O3 MW: 423.44 Investigational
LogP
4.47
HBA
6
HBD
3
TPSA
97.40 Ų

Top 10 Target Binding Affinities (sorted by binding strength)

#1
Medium
Affinity: IC50=442nM
Reference: PMID: 28315597

Drug 121 Benzamide

InChIkey: KXDAEFPNCMNJSK-UHFFFAOYSA-N MF: C7H7NO MW: 121.14
LogP
1.49
HBA
2
HBD
1
TPSA
43.09 Ų
Drug Effect Type
reduces activity
15186837

Drug 122 Deoxycholic acid

InChIkey: KXGVEGMKQFWNSR-LLQZFEROSA-N MF: C24H40O4 MW: 392.57 Approved
LogP
4.48
HBA
4
HBD
3
TPSA
77.76 Ų
ATC Classification
D11AX24
Drug Effect Type
reduces response to substance
12507930
reduces reactionenhances phosphorylation
14747693
enhances activity
16213893
enhances reactiondownregulates expressionreduces glycosylation
22223758

Drug 123 Apigenin

InChIkey: KZNIFHPLKGYRTM-UHFFFAOYSA-N MF: C15H10O5 MW: 270.24 Experimental
LogP
2.58
HBA
5
HBD
3
TPSA
90.90 Ų

Top 10 Target Binding Affinities (sorted by binding strength)

#1
Medium
Affinity: IC50=3nM
Reference: PMID: 1479375

Drug 124 Parathion

InChIkey: LCCNCVORNKJIRZ-UHFFFAOYSA-N MF: C10H14NO5PS MW: 291.26
LogP
4.44
HBA
4
TPSA
115.41 Ų
Drug Effect Type
reduces reactionupregulates expression
17390078
upregulates expressionmodulates cotreatment
17622325

Drug 125 Ethanol

InChIkey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N MF: C2H6O MW: 46.07 Approved
LogP
-0.00
HBA
1
HBD
1
TPSA
20.23 Ų
ATC Classification
D08AX08V03AB16V03AZ01
Drug Effect Type
modulates cotreatmentenhances phosphorylation
22222162

Drug 126 Sulindac sulfide

InChIkey: LFWHFZJPXXOYNR-MFOYZWKCSA-N MF: C20H17FO2S MW: 340.41
LogP
5.35
HBA
3
HBD
1
TPSA
62.60 Ų
Drug Effect Type
reduces reactiondownregulates expressionenhances phosphorylationreduces phosphorylationenhances ubiquitination
20332299

Drug 127 Deoxynivalenol

InChIkey: LINOMUASTDIRTM-QGRHZQQGSA-N MF: C15H20O6 MW: 296.32
LogP
-0.84
HBA
6
HBD
3
TPSA
99.52 Ų
Drug Effect Type
downregulates expression
33890134

Drug 128 Bicalutamide

InChIkey: LKJPYSCBVHEWIU-UHFFFAOYSA-N MF: C18H14F4N2O4S MW: 430.37 Approved
LogP
4.03
HBA
6
HBD
2
TPSA
115.64 Ų
ATC Classification
L02AE51L02BB03
Drug Effect Type
reduces reactionmodulates bindingenhances reactionenhances phosphorylation
29383186

Drug 129 Kn-93

InChIkey: LLLQTDSSHZREGW-AATRIKPKSA-N MF: C26H29ClN2O4S MW: 501.04
LogP
5.76
HBA
6
HBD
1
TPSA
78.46 Ų
Drug Effect Type
reduces reactionenhances phosphorylation
32535744

Drug 130 Gallic acid

InChIkey: LNTHITQWFMADLM-UHFFFAOYSA-N MF: C7H6O5 MW: 170.12
LogP
0.50
HBA
5
HBD
4
TPSA
97.99 Ų
Drug Effect Type
reduces reactionmodulates reactionenhances phosphorylation
27087131
reduces reactionmodulates bindingenhances phosphorylation
27634460

Drug 131 Ouabain

InChIkey: LPMXVESGRSUGHW-HBYQJFLCSA-N MF: C29H44O12 MW: 584.65 Approved
LogP
-1.52
HBA
12
HBD
8
TPSA
206.60 Ų
ATC Classification
C01AC01
Drug Effect Type
reduces phosphorylation
28795476

Drug 132 Sb-3ct

InChIkey: LSONWRHLFZYHIN-UHFFFAOYSA-N MF: C15H14O3S2 MW: 306.40
LogP
4.45
HBA
4
TPSA
77.05 Ų
Drug Effect Type
reduces reactionupregulates expression
31606474

Drug 133 4-((3-bromophenyl)amino)-6,7-dimethoxyquinazoline

InChIkey: LSPANGZZENHZNJ-UHFFFAOYSA-N MF: C16H14BrN3O2 MW: 360.21
LogP
4.23
HBA
4
HBD
1
TPSA
56.27 Ų

Top 10 Target Binding Affinities (sorted by binding strength)

#1
High
Affinity: Ki=6nM
Reference: PMID: 18077363
#2
Medium
Affinity: IC50<15nM
Reference: PMID: 30973735
#3
Medium
Affinity: IC50=0.025nM
Reference: PMID: 8568816
#4
Medium
Affinity: IC50=0.025nM
Reference: PMID: 18313807
#5
Medium
Affinity: IC50=0.025nM
Reference: PMID: 27234887
#6
Medium
Affinity: IC50=0.029nM
Reference: PMID: 26256032
#7
Medium
Affinity: IC50=0.029nM
Reference: PMID: 30878832
#8
Medium
Affinity: IC50=0.029nM
Reference: PMID: 8627606
#9
Medium
Affinity: IC50=0.095nM
Reference: PMID: 29547832
#10
Medium
Affinity: IC50=0.66nM
Reference: PMID: 16279804
Showing top 10 of 42 total binding affinities
Drug Effect Type
reduces activity
11822173
reduces reactionenhances phosphorylation
12915106
reduces reactionenhances phosphorylation
12972402
reduces reactionenhances activityenhances phosphorylation
15177934
reduces activity
15955695
reduces reactionenhances phosphorylation
15980035
reduces reactionenhances phosphorylation
16077934
reduces reactionenhances phosphorylation
16410015
reduces reactionenhances phosphorylation
16908449
reduces reactionmodulates bindingreduces activityenhances phosphorylationreduces phosphorylation
18346929
reduces reactionenhances phosphorylation
19133285
reduces activity
21649584
reduces activity
22242139
reduces reactionenhances phosphorylation
32493877
modulates cotreatmentdownregulates expression
32822399
reduces reactionenhances reactionenhances phosphorylation
33814511

Drug 134 U-73122

InChIkey: LUFAORPFSVMJIW-ZRJUGLEFSA-N MF: C29H40N2O3 MW: 464.64
LogP
5.32
HBA
5
HBD
1
TPSA
58.64 Ų
Drug Effect Type
reduces reactionenhances activityenhances phosphorylation
15177934

Drug 135 Resveratrol

InChIkey: LUKBXSAWLPMMSZ-OWOJBTEDSA-N MF: C14H12O3 MW: 228.24 Investigational
LogP
2.97
HBA
3
HBD
3
TPSA
60.69 Ų
Drug Effect Type
enhances activity
15802018
enhances reactionenhances phosphorylation
16343977
reduces reactionmodulates reactionmodulates bindingreduces phosphorylation
20729295
reduces reactionmodulates localization
21967610
reduces reactionenhances phosphorylation
23127547
reduces reactionmodulates localizationenhances phosphorylationenhances degradationreduces phosphorylation
23527233
downregulates expression
24514079
downregulates expressionreduces phosphorylation
25063218

Drug 136 Dacomitinib

InChIkey: LVXJQMNHJWSHET-AATRIKPKSA-N MF: C24H25ClFN5O2 MW: 469.94 Approved
LogP
5.24
HBA
6
HBD
2
TPSA
79.38 Ų
ATC Classification
L01EB07

Top 10 Target Binding Affinities (sorted by binding strength)

#1
Active
High
Affinity: Kd=5nM
Reference: PMID: 29191878
#2
Medium
Affinity: EC50=22nM
Reference: PMID: 35439421
#3
Medium
Affinity: EC50=40nM
Reference: PMID: 35439421
#4
Medium
Affinity: IC50=1.8nM
Reference: PMID: 26310890
#5
Medium
Affinity: IC50=11nM
Reference: PMID: 23930994
#6
Medium
Affinity: IC50=42nM
Reference: PMID: 23930994
#7
Medium
Affinity: IC50=440nM
Reference: PMID: 36561076
#8
Medium
Affinity: IC50=6nM
Reference: PMID: 30600149
#9
Medium
Affinity: IC50=6nM
Reference: PMID: 33540357
#10
Medium
Affinity: IC50=6nM
Reference: PMID: 30973735
Showing top 10 of 28 total binding affinities

Drug 137 Fauldiscipla

InChIkey: LXZZYRPGZAFOLE-UHFFFAOYSA-L MF: Cl2H6N2Pt MW: 300.05 Approved
LogP
2.02
HBA
2
HBD
2
TPSA
6.48 Ų
ATC Classification
L01XA01
Drug Effect Type
modulates bindingenhances reactionenhances phosphorylation
20726858
modulates cotreatmentdownregulates expression
21252285
enhances response to substance
21324906
reduces reactionmodulates localizationenhances phosphorylationmodulates response to substanceenhances uptake
21431282
enhances activityreduces response to substance
21478906

Drug 138 Oxyquinoline

InChIkey: MCJGNVYPOGVAJF-UHFFFAOYSA-N MF: C9H7NO MW: 145.16 Approved
LogP
1.94
HBA
2
HBD
1
TPSA
33.12 Ų
ATC Classification
A01AB07D08AH03G01AC30... (+1)
Drug Effect Type
modulates bindingenhances phosphorylation
18346929

Drug 139 Atenolol

InChIkey: METKIMKYRPQLGS-UHFFFAOYSA-N MF: C14H22N2O3 MW: 266.34 Approved
LogP
1.54
HBA
5
HBD
3
TPSA
84.58 Ų
ATC Classification
C07AB03C07BB03C07CB03... (+3)
Drug Effect Type
reduces reactionenhances phosphorylation
16671086

Drug 140 Pp242

InChIkey: MFAQYJIYDMLAIM-UHFFFAOYSA-N MF: C16H16N6O MW: 308.34
LogP
3.42
HBA
6
HBD
3
TPSA
105.64 Ų

Top 10 Target Binding Affinities (sorted by binding strength)

#1
Low
Affinity: Kd=220nM
Reference: PMID: 22037378
#2
Low
Affinity: Kd=660nM
Reference: PMID: 22037378
#3
Low
Affinity: Kd=770nM
Reference: PMID: 22037378
#4
Low
Affinity: Kd=970nM
Reference: PMID: 22037378
#5
Low
Affinity: Kd=1000nM
Reference: PMID: 22037378
#6
Very Low
Affinity: Kd=1400nM
Reference: PMID: 22037378
#7
Very Low
Affinity: Kd=2400nM
Reference: PMID: 22037378
#8
Very Low
Affinity: Kd=3000nM
Reference: PMID: 22037378
#9
Very Low
Affinity: Kd=3900nM
Reference: PMID: 22037378
#10
Very Low
Affinity: Kd=4600nM
Reference: PMID: 22037378

Drug 141 Hydrogen peroxide (30%)

InChIkey: MHAJPDPJQMAIIY-UHFFFAOYSA-N MF: H2O2 MW: 34.01 Approved
LogP
0.02
HBA
2
HBD
2
TPSA
40.46 Ų
ATC Classification
A01AB02D08AX01D11AX25... (+1)
Drug Effect Type
reduces reactionenhances activityenhances phosphorylation
10640773
modulates expression
21179406
reduces reactionenhances phosphorylationenhances oxidation
33412154

Drug 142 Lansoprazole

InChIkey: MJIHNNLFOKEZEW-UHFFFAOYSA-N MF: C16H14F3N3O2S MW: 369.36 Approved
LogP
4.38
HBA
4
HBD
1
TPSA
87.08 Ų
ATC Classification
A02BC03A02BC53A02BD02... (+4)
Drug Effect Type
upregulates expression
9881512

Drug 143 Sorafenib

InChIkey: MLDQJTXFUGDVEO-UHFFFAOYSA-N MF: C21H16ClF3N4O3 MW: 464.82 Approved
LogP
6.09
HBA
7
HBD
3
TPSA
92.35 Ų
ATC Classification
L01EX02

Top 10 Target Binding Affinities (sorted by binding strength)

#1
Medium
Affinity: IC50=110nM
Reference: PMID: 35964425
#2
Medium
Affinity: IC50=1150nM
Reference: PMID: 34015505
#3
Medium
Affinity: IC50=2.96nM
Reference: PMID: 26753815
#4
Medium
Affinity: IC50=3nM
Reference: PMID: 26753815
#5
Medium
Affinity: IC50=43.5nM
Reference: PMID: 31668972
#6
Medium
Affinity: IC50=44nM
Reference: PMID: 31668972
#7
Medium
Affinity: IC50=57.8nM
Reference: PMID: 31252306
#8
Medium
Affinity: IC50=57nM
Reference: PMID: 30826508
#9
Medium
Affinity: IC50=58nM
Reference: PMID: 31252306
#10
Medium
Affinity: IC50=80nM
Reference: PMID: 26826581
Showing top 10 of 11 total binding affinities

Drug 144 Linifanib

InChIkey: MPVGZUGXCQEXTM-UHFFFAOYSA-N MF: C21H18FN5O MW: 375.40 Investigational
LogP
5.63
HBA
5
HBD
4
TPSA
95.83 Ų

Top 10 Target Binding Affinities (sorted by binding strength)

#1
Medium
Affinity: Kd=65nM
Reference: PMID: 18183025
#2
Very Low
Affinity: Kd=6500nM
Reference: PMID: 22037378
#3
Very Low
Affinity: Kd=6500nM
Reference: PMID: 18183025

Drug 145 2,2',4,6,6'-pentachlorobiphenyl

InChIkey: MTCPZNVSDFCBBE-UHFFFAOYSA-N MF: C12H5Cl5 MW: 326.43
LogP
6.62
Drug Effect Type
reduces reactionenhances phosphorylation
16778083

Drug 146 Doramapimod

InChIkey: MVCOAUNKQVWQHZ-UHFFFAOYSA-N MF: C31H37N5O3 MW: 527.66 Investigational
LogP
6.07
HBA
8
HBD
2
TPSA
80.65 Ų

Top 10 Target Binding Affinities (sorted by binding strength)

#1
High
Affinity: Kd=6nM
Reference: PMID: 18183025
#2
High
Affinity: Kd=7nM
Reference: PMID: 18183025
#3
Medium
Affinity: IC50=3800nM
Reference: PMID: 22014550
#4
Medium
Affinity: Kd=53nM
Reference: PMID: 18183025
#5
Medium
Affinity: Kd=68nM
Reference: PMID: 18183025
#6
Medium
Affinity: Kd=91nM
Reference: PMID: 18183025
#7
Very Low
Affinity: Kd=2400nM
Reference: PMID: 22037378
#8
Very Low
Affinity: Kd=5300nM
Reference: PMID: 18183025
#9
Very Low
Affinity: Kd=5300nM
Reference: PMID: 22037378
#10
Very Low
Affinity: Kd=6000nM
Reference: PMID: 22037378
Showing top 10 of 23 total binding affinities

Drug 147 Sulindac sulfone

InChIkey: MVGSNCBCUWPVDA-MFOYZWKCSA-N MF: C20H17FO4S MW: 372.41 Investigational
LogP
5.11
HBA
4
HBD
1
TPSA
79.82 Ų
Drug Effect Type
reduces reactiondownregulates expressionenhances phosphorylationreduces phosphorylationenhances ubiquitination
20332299

Drug 148 2,4,5,2',4',5'-hexachlorobiphenyl

InChIkey: MVWHGTYKUMDIHL-UHFFFAOYSA-N MF: C12H4Cl6 MW: 360.88
LogP
7.27
Drug Effect Type
modulates localizationenhances phosphorylation
19632255
reduces reactionmodulates bindingenhances phosphorylation
29329451
reduces reactionmodulates bindingmodulates cotreatmentenhances phosphorylation
38185387

Drug 149 Atrazine

InChIkey: MXWJVTOOROXGIU-UHFFFAOYSA-N MF: C8H14ClN5 MW: 215.68 Experimental
LogP
1.92
HBA
5
HBD
2
TPSA
62.73 Ų
Drug Effect Type
reduces reactionenhances phosphorylation
29329451
reduces reactionmodulates bindingmodulates cotreatmentenhances phosphorylation
38185387

Drug 150 Oxygen

InChIkey: MYMOFIZGZYHOMD-UHFFFAOYSA-N MF: O2 MW: 32.00 Approved
LogP
0.07
HBA
2
TPSA
34.14 Ų
ATC Classification
V03AN01
Drug Effect Type
reduces reactionreduces activityenhances chemical synthesis
21300668

Drug 151 Sulfasalazine

InChIkey: NCEXYHBECQHGNR-UHFFFAOYSA-N MF: C18H14N4O5S MW: 398.39 Approved
LogP
4.86
HBA
9
HBD
3
TPSA
149.69 Ų
ATC Classification
A07EC01G01AE10
Drug Effect Type
enhances reactionmodulates cotreatmentdownregulates expressionmodulates expression
20007406

Drug 152 Shikonin

InChIkey: NEZONWMXZKDMKF-SNVBAGLBSA-N MF: C16H16O5 MW: 288.30
LogP
2.12
HBA
5
HBD
3
TPSA
94.83 Ų

Top 10 Target Binding Affinities (sorted by binding strength)

#1
Medium
Affinity: IC50=139.2nM
Reference: PMID: 31648877

Drug 153 Baohuoside i

InChIkey: NGMYNFJANBHLKA-LVKFHIPRSA-N MF: C27H30O10 MW: 514.52
LogP
2.59
HBA
10
HBD
5
TPSA
159.05 Ų
Drug Effect Type
reduces reactionenhances phosphorylationreduces phosphorylation
25119583

Drug 154 Tamoxifen

InChIkey: NKANXQFJJICGDU-QPLCGJKRSA-N MF: C26H29NO MW: 371.51 Approved
LogP
6.00
HBA
2
TPSA
12.47 Ų
ATC Classification
L02BA01
Drug Effect Type
reduces response to substance
15665275
reduces response to substance
16000581
upregulates expressionmodulates cotreatmentdownregulates expression
19347870
upregulates expression
20005069
enhances activityreduces response to substance
24758408

Drug 155 Aica ribonucleotide

InChIkey: NOTGFIUVDGNKRI-UUOKFMHZSA-N MF: C9H15N4O8P MW: 338.21 Investigational
LogP
-1.43
HBA
12
HBD
6
TPSA
213.19 Ų
Drug Effect Type
reduces reactionenhances import
19625624

Drug 156 Histamine

InChIkey: NTYJJOPFIAHURM-UHFFFAOYSA-N MF: C5H9N3 MW: 111.15 Approved
LogP
0.61
HBA
2
HBD
2
TPSA
54.70 Ų
ATC Classification
L03AX14V04CG03
Drug Effect Type
modulates reactionenhances secretion
17656145

Drug 157 Zinc sulfate

InChIkey: NWONKYPBYAMBJT-UHFFFAOYSA-L MF: O4SZn MW: 161.44 Approved
LogP
-0.26
HBA
4
TPSA
88.64 Ų
ATC Classification
A12CB01B05XA18C05AX04
Drug Effect Type
enhances phosphorylation
10564177
enhances phosphorylation
11943669
reduces reactionenhances activityenhances phosphorylation
16410015

Drug 158 Sotorasib

InChIkey: NXQKSXLFSAEQCZ-SFHVURJKSA-N MF: C30H30F2N6O3 MW: 560.59 Approved
LogP
4.48
HBA
9
HBD
1
TPSA
104.45 Ų
ATC Classification
L01XX73
Drug Effect Type
enhances phosphorylation
31666701

Drug 159 Tectorigenin

InChIkey: OBBCRPUNCUPUOS-UHFFFAOYSA-N MF: C16H12O6 MW: 300.26
LogP
2.59
HBA
6
HBD
3
TPSA
100.13 Ų

Top 10 Target Binding Affinities (sorted by binding strength)

#1
Medium
Affinity: IC50=3300nM
Reference: PMID: 16441060

Drug 160 Carvedilol

InChIkey: OGHNVEJMJSYVRP-UHFFFAOYSA-N MF: C24H26N2O4 MW: 406.47 Approved
LogP
4.13
HBA
5
HBD
3
TPSA
75.74 Ų
ATC Classification
C07AG02C07FX06
Drug Effect Type
reduces reactionenhances reactionmodulates cotreatmentenhances phosphorylationenhances uptake
18787115

Drug 161 Romidepsin

InChIkey: OHRURASPPZQGQM-GCCNXGTGSA-N MF: C24H36N4O6S2 MW: 540.70 Approved
LogP
2.74
HBA
12
HBD
4
TPSA
193.30 Ų
ATC Classification
L01XH02
Drug Effect Type
downregulates expression
15014036

Drug 162 Propofol

InChIkey: OLBCVFGFOZPWHH-UHFFFAOYSA-N MF: C12H18O MW: 178.27 Approved
LogP
3.64
HBA
1
HBD
1
TPSA
20.23 Ų
ATC Classification
N01AX10
Drug Effect Type
enhances response to substancedownregulates expression
24784839

Drug 163 Canertinib

InChIkey: OMZCMEYTWSXEPZ-UHFFFAOYSA-N MF: C24H25ClFN5O3 MW: 485.94 Investigational
LogP
4.48
HBA
7
HBD
2
TPSA
88.61 Ų

Top 10 Target Binding Affinities (sorted by binding strength)

#1
Very High
Affinity: Kd=0.1nM
Reference: PMID: 22037378
#2
Very High
Affinity: Ki=0.11nM
Reference: PMID: 26756222
#3
Very High
Affinity: Kd=0.13nM
Reference: PMID: 22037378
#4
Very High
Affinity: Kd=0.13nM
Reference: PMID: 18183025
#5
Very High
Affinity: Kd=0.17nM
Reference: PMID: 18183025
#6
Very High
Affinity: Kd=0.17nM
Reference: PMID: 22037378
#7
Very High
Affinity: Kd=0.19nM
Reference: PMID: 30973735
#8
Very High
Affinity: Kd=0.19nM
Reference: PMID: 22037378
#9
Inhibitor
Very High
Affinity: Kd=0.19nM
Reference: PMID: 22037378
#10
Very High
Affinity: Kd=0.19nM
Reference: PMID: 18183025
Showing top 10 of 55 total binding affinities
Drug Effect Type
reduces phosphorylation
15956251
reduces reactionenhances phosphorylation
18927496
reduces activity
21322567

Drug 164 Cabozantinib

InChIkey: ONIQOQHATWINJY-UHFFFAOYSA-N MF: C28H24FN3O5 MW: 501.51 Approved
LogP
5.69
HBA
8
HBD
2
TPSA
98.78 Ų
ATC Classification
L01EX07

Top 10 Target Binding Affinities (sorted by binding strength)

#1
Medium
Affinity: IC50=19nM
Reference: PMID: 30940564
#2
Medium
Affinity: IC50=225nM
Reference: PMID: 28412159
#3
Medium
Affinity: IC50=3.1nM
Reference: PMID: 29407963
#4
Medium
Affinity: IC50=3110nM
Reference: PMID: 29407963

Drug 165 AEE788

InChIkey: OONFNUWBHFSNBT-HXUWFJFHSA-N MF: C27H32N6 MW: 440.58 Investigational
LogP
4.88
HBA
5
HBD
2
TPSA
60.08 Ų

Top 10 Target Binding Affinities (sorted by binding strength)

#1
High
Affinity: Kd=1.1nM
Reference: PMID: 18227510
#2
High
Affinity: Kd=1.7nM
Reference: PMID: 17349580
#3
High
Affinity: Kd=5.3nM
Reference: PMID: 18227510
#4
Medium
Affinity: Kd=10.9nM
Reference: PMID: 17349580
#5
Medium
Affinity: Kd=11.3nM
Reference: PMID: 17349580
#6
Medium
Affinity: Kd=18.6nM
Reference: PMID: 18227510
#7
Medium
Affinity: Kd=27.6nM
Reference: PMID: 18227510
#8
Medium
Affinity: IC50=2nM
Reference: PMID: 22018877
#9
Medium
Affinity: IC50=2nM
Reference: PMID: 35311289
#10
Inhibitor
Medium
Affinity: IC50=2nM
Reference: PMID: 15256466
Showing top 10 of 11 total binding affinities

Drug 166 Cedrelone

InChIkey: OQMUOVSEPOBWMK-BWLMZZBKSA-N MF: C26H30O5 MW: 422.51
LogP
4.89
HBA
5
HBD
1
TPSA
80.04 Ų
Drug Effect Type
downregulates expression
31857088

Drug 167 Deguelin

InChIkey: ORDAZKGHSNRHTD-UXHICEINSA-N MF: C23H22O6 MW: 394.42
LogP
4.01
HBA
6
TPSA
63.22 Ų
Drug Effect Type
downregulates expression
19139008

Drug 168 Sepantronium

InChIkey: OTSOOHRUMBRSHZ-UHFFFAOYSA-N MF: C20H19N4O3+ MW: 363.39 Investigational
LogP
1.34
HBA
6
TPSA
77.96 Ų
Drug Effect Type
reduces reactionreduces phosphorylation
28787001

Drug 169 Saracatinib

InChIkey: OUKYUETWWIPKQR-UHFFFAOYSA-N MF: C27H32ClN5O5 MW: 542.03 Investigational
LogP
3.89
HBA
9
HBD
1
TPSA
90.44 Ų

Top 10 Target Binding Affinities (sorted by binding strength)

#1
Medium
Affinity: IC50=2590nM
Reference: PMID: 17064066
#2
Medium
Affinity: IC50=2590nM
Reference: PMID: 18077425
#3
Medium
Affinity: IC50=2600nM
Reference: PMID: 19321350
#4
Medium
Affinity: IC50=66nM
Reference: PMID: 30973735

Drug 170 Isoquercetin

InChIkey: OVSQVDMCBVZWGM-QSOFNFLRSA-N MF: C21H20O12 MW: 464.38 Investigational
LogP
-0.54
HBA
12
HBD
8
TPSA
210.51 Ų
Drug Effect Type
reduces reactionenhances phosphorylation
26109002

Drug 171 Methylarsonous acid

InChIkey: OXBIRPQQKCQWGV-UHFFFAOYSA-N MF: CH5AsO2 MW: 123.97
LogP
-0.91
HBA
2
HBD
2
TPSA
40.46 Ų
Drug Effect Type
modulates reactionupregulates expression
17093206

Drug 172 Alprenolol

InChIkey: PAZJSJFMUHDSTF-UHFFFAOYSA-N MF: C15H23NO2 MW: 249.35 Experimental
LogP
2.54
HBA
3
HBD
2
TPSA
41.49 Ų
ATC Classification
C07AA01
Drug Effect Type
reduces reactionenhances reactionmodulates cotreatmentenhances phosphorylationenhances uptake
18787115

Drug 173 Src kinase inhibitor pp2

InChIkey: PBBRWFOVCUAONR-UHFFFAOYSA-N MF: C15H16ClN5 MW: 301.77
LogP
4.07
HBA
5
HBD
1
TPSA
69.62 Ų

Top 10 Target Binding Affinities (sorted by binding strength)

#1
Medium
Affinity: IC50=480nM
Reference: PMID: 18077363
#2
Very Low
Affinity: Ki<10000nM
Reference: PMID: 24900482
Drug Effect Type
reduces reactionenhances phosphorylation
12915106
reduces reactionenhances phosphorylation
14569062
reduces reactionenhances phosphorylation
15980035
reduces reactionenhances phosphorylation
17028263
reduces reactionenhances activitymodulates bindingenhances phosphorylation
18346929
reduces reactionenhances reactionmodulates cotreatmentenhances phosphorylation
18787115
reduces reactionenhances phosphorylation
19151764
reduces reactionenhances phosphorylation
20660715
reduces reactionreduces activityenhances phosphorylation
21205633
reduces reactionenhances phosphorylation
25303742
reduces reactionenhances phosphorylation
27087131
reduces phosphorylation
33148531

Drug 174 Gold

InChIkey: PCHJSUWPFVWCPO-UHFFFAOYSA-N MF: Au MW: 196.97 Experimental
LogP
-0.00
Drug Effect Type
reduces reactionmodulates bindingenhances phosphorylation
27634460

Drug 175 Lovastatin

InChIkey: PCZOHLXUXFIOCF-BXMDZJJMSA-N MF: C24H36O5 MW: 404.54 Approved
LogP
4.20
HBA
5
HBD
1
TPSA
72.83 Ų
ATC Classification
C10AA02C10BA01
Drug Effect Type
reduces reactionenhances reactionenhances phosphorylation
12942316
reduces reactionenhances phosphorylation
19760159

Drug 176 Phorbol 12-myristate 13-acetate

InChIkey: PHEDXBVPIONUQT-RGYGYFBISA-N MF: C36H56O8 MW: 616.83 Investigational
LogP
5.75
HBA
8
HBD
3
TPSA
130.36 Ų
Drug Effect Type
reduces reactionupregulates expression
19447859
reduces reactionupregulates expression
25866363

Drug 177 Ponatinib

InChIkey: PHXJVRSECIGDHY-UHFFFAOYSA-N MF: C29H27F3N6O MW: 532.56 Approved
LogP
4.40
HBA
7
HBD
1
TPSA
65.77 Ų
ATC Classification
L01EA05
Drug Effect Type
reduces activity
19878872

Drug 178 Dovitinib

InChIkey: PIQCTGMSNWUMAF-UHFFFAOYSA-N MF: C21H21FN6O MW: 392.43 Investigational
LogP
3.13
HBA
5
HBD
3
TPSA
94.04 Ų

Top 10 Target Binding Affinities (sorted by binding strength)

#1
Low
Affinity: Kd=940nM
Reference: PMID: 22037378
#2
Very Low
Affinity: Kd=1400nM
Reference: PMID: 22037378

Drug 179 Bisdemethoxycurcumin

InChIkey: PREBVFJICNPEKM-YDWXAUTNSA-N MF: C19H16O4 MW: 308.33
LogP
3.35
HBA
4
HBD
2
TPSA
74.60 Ų
Drug Effect Type
downregulates expression
35735092

Drug 180 Sodium arsenite

InChIkey: PTLRDCMBXHILCL-UHFFFAOYSA-M MF: AsNaO2 MW: 129.91
LogP
-0.62
HBA
2
TPSA
40.13 Ų
Drug Effect Type
enhances phosphorylation
10564177
enhances activityenhances phosphorylation
11723127
enhances phosphorylation
11943669
reduces reactionenhances activityenhances phosphorylation
15504454
enhances activityenhances phosphorylation
15734884
reduces reactionenhances activityenhances phosphorylation
19168569
enhances activity
19414066
enhances phosphorylation
20043101
upregulates expressionenhances phosphorylation
25907674
enhances reactionenhances phosphorylation
26104857
reduces reactionenhances phosphorylation
28974440
enhances phosphorylation
32201329
reduces reactionmodulates reactionenhances phosphorylation
32695675
reduces reactionenhances phosphorylation
35850069

Drug 181 Acetylcysteine

InChIkey: PWKSKIMOESPYIA-BYPYZUCNSA-N MF: C5H9NO3S MW: 163.19 Approved
LogP
-0.10
HBA
5
HBD
3
TPSA
105.20 Ų
ATC Classification
R05CB01S01XA08V03AB23
Drug Effect Type
reduces reactionenhances activityenhances phosphorylation
10640773
reduces reactionenhances phosphorylation
14660655
reduces reactionenhances phosphorylation
26514923

Drug 182 Protopanaxadiol

InChIkey: PYXFVCFISTUSOO-VUFVRDRTSA-N MF: C30H52O3 MW: 460.73
LogP
6.50
HBA
3
HBD
3
TPSA
60.69 Ų
Drug Effect Type
reduces activitydownregulates expressionenhances phosphorylation
31805304

Drug 183 Caffeic acid

InChIkey: QAIPRVGONGVQAS-DUXPYHPUSA-N MF: C9H8O4 MW: 180.16 Investigational
LogP
1.20
HBA
4
HBD
3
TPSA
77.76 Ų

Top 10 Target Binding Affinities (sorted by binding strength)

#1
Medium
Affinity: IC50=1nM
Reference: PMID: 1479375

Drug 184 Iodochlorhydroxyquin

InChIkey: QCDFBFJGMNKBDO-UHFFFAOYSA-N MF: C9H5ClINO MW: 305.50 Approved
LogP
3.20
HBA
2
HBD
1
TPSA
33.12 Ų
ATC Classification
D08AH30D09AA10G01AC02... (+3)
Drug Effect Type
reduces reactionenhances activitymodulates bindingupregulates expressionenhances reactionmodulates cotreatmentreduces activityenhances phosphorylationreduces phosphorylation
18346929

Drug 185 Wortmannin

InChIkey: QDLHCMPXEPAAMD-QAIWCSMKSA-N MF: C23H24O8 MW: 428.43 Experimental
LogP
2.54
HBA
8
TPSA
109.11 Ų
Drug Effect Type
reduces reactionenhances activityenhances phosphorylation
15177934
reduces reactionenhances phosphorylation
25856345

Drug 186 Sirolimus

InChIkey: QFJCIRLUMZQUOT-HPLJOQBZSA-N MF: C51H79NO13 MW: 914.17 Approved
LogP
6.12
HBA
14
HBD
3
TPSA
195.43 Ų
ATC Classification
L04AA10S01XA23
Drug Effect Type
reduces reactionenhances phosphorylation
19151764

Drug 187 PD-98059

InChIkey: QFWCYNPOPKQOKV-UHFFFAOYSA-N MF: C16H13NO3 MW: 267.28 Investigational
LogP
3.63
HBA
4
HBD
1
TPSA
65.46 Ų
Drug Effect Type
reduces reactionmodulates binding
19749156

Drug 188 Diphenyleneiodonium

InChIkey: QFXKXRXFBRLLPQ-UHFFFAOYSA-N MF: C12H8I+ MW: 279.10 Investigational
LogP
-0.20
Drug Effect Type
reduces reactionenhances phosphorylation
26514923

Drug 189 Betulinic acid

InChIkey: QGJZLNKBHJESQX-FZFNOLFKSA-N MF: C30H48O3 MW: 456.70 Approved
LogP
7.09
HBA
3
HBD
2
TPSA
57.53 Ų
Drug Effect Type
reduces reactionenhances phosphorylation
16077934
enhances reactiondownregulates expression
30136359

Drug 190 4-(4-fluorophenyl)-2-(4-hydroxyphenyl)-5-(4-pyridyl)imidazole

InChIkey: QHKYPYXTTXKZST-UHFFFAOYSA-N MF: C20H14FN3O MW: 331.34
LogP
4.65
HBA
3
HBD
2
TPSA
61.80 Ų

Top 10 Target Binding Affinities (sorted by binding strength)

#1
Medium
Affinity: Kd=11nM
Reference: PMID: 18183025
#2
Medium
Affinity: Kd=14nM
Reference: PMID: 18183025
#3
Medium
Affinity: Kd=17nM
Reference: PMID: 18183025
#4
Medium
Affinity: Kd=19nM
Reference: PMID: 18183025
#5
Medium
Affinity: Kd=21nM
Reference: PMID: 18183025
#6
Medium
Affinity: Kd=23nM
Reference: PMID: 18183025
#7
Medium
Affinity: Kd=26nM
Reference: PMID: 18183025
#8
Medium
Affinity: Kd=91nM
Reference: PMID: 18183025
#9
Low
Affinity: Kd=210nM
Reference: PMID: 18183025
#10
Low
Affinity: Kd=910nM
Reference: PMID: 18183025
Showing top 10 of 27 total binding affinities

Drug 191 Naquotinib

InChIkey: QKDCLUARMDUUKN-XMMPIXPASA-N MF: C30H42N8O3 MW: 562.71 Investigational
LogP
2.92
HBA
10
HBD
2
TPSA
120.16 Ų

Top 10 Target Binding Affinities (sorted by binding strength)

#1
Medium
Affinity: IC50=230nM
Reference: PMID: 26968253
#2
Medium
Affinity: IC50=8nM
Reference: PMID: 26968253

Drug 192 Bisindolylmaleimide i

InChIkey: QMGUOJYZJKLOLH-UHFFFAOYSA-N MF: C25H24N4O2 MW: 412.48 Experimental
LogP
3.97
HBA
5
HBD
2
TPSA
70.13 Ų
Drug Effect Type
reduces reactionenhances phosphorylation
15723263

Drug 193 Nickel-63(ii) chloride

InChIkey: QMMRZOWCJAIUJA-UHFFFAOYSA-L MF: Cl2Ni MW: 129.60
LogP
1.38
Drug Effect Type
reduces reactionupregulates expression
26026961

Drug 194 Icotinib

InChIkey: QQLKULDARVNMAL-UHFFFAOYSA-N MF: C22H21N3O4 MW: 391.42 Investigational
LogP
3.23
HBA
6
HBD
1
TPSA
74.73 Ų
ATC Classification
L01EB08

Top 10 Target Binding Affinities (sorted by binding strength)

#1
Medium
Affinity: IC50=2nM
Reference: PMID: 22959248
#2
Medium
Affinity: IC50=45nM
Reference: PMID: 22959248
#3
Inhibitor
Medium
Affinity: IC50=45nM
Reference: PMID: 22959248
#4
Medium
Affinity: IC50=5nM
Reference: PMID: 30878832

Drug 195 Albiflorin

InChIkey: QQUHMASGPODSIW-ICECTASOSA-N MF: C23H28O11 MW: 480.46
LogP
-1.51
HBA
11
HBD
5
TPSA
172.21 Ų
Drug Effect Type
reduces reactionmodulates cotreatmentenhances phosphorylation
37523837

Drug 196 NVP-TAE684

InChIkey: QQWUGDVOUVUTOY-UHFFFAOYSA-N MF: C30H40ClN7O3S MW: 614.20
LogP
6.19
HBA
8
HBD
2
TPSA
111.31 Ų

Top 10 Target Binding Affinities (sorted by binding strength)

#1
High
Affinity: Kd=3.4nM
Reference: PMID: 22037378
#2
High
Affinity: Kd=7.1nM
Reference: PMID: 22037378
#3
Medium
Affinity: Kd=46nM
Reference: PMID: 22037378
#4
Medium
Affinity: Kd=72nM
Reference: PMID: 22037378
#5
Medium
Affinity: Kd=79nM
Reference: PMID: 22037378
#6
Medium
Affinity: Kd=81nM
Reference: PMID: 22037378
#7
Medium
Affinity: Kd=98nM
Reference: PMID: 22037378
#8
Low
Affinity: Kd=110nM
Reference: PMID: 22037378
#9
Low
Affinity: Kd=180nM
Reference: PMID: 22037378
#10
Low
Affinity: Kd=400nM
Reference: PMID: 22037378
Showing top 10 of 12 total binding affinities
Drug Effect Type
reduces response to substance
21791641
enhances activityenhances phosphorylationreduces response to substance
22843788

Drug 197 2'-benzoyloxycinnamaldehyde

InChIkey: QRGLVSPIIXTSIE-UXBLZVDNSA-N MF: C16H12O3 MW: 252.26
LogP
3.12
HBA
3
TPSA
43.37 Ų
Drug Effect Type
reduces reactionenhances phosphorylation
14660655

Drug 198 Diacetyl

InChIkey: QSJXEFYPDANLFS-UHFFFAOYSA-N MF: C4H6O2 MW: 86.09
LogP
0.16
HBA
2
TPSA
34.14 Ų
Drug Effect Type
reduces reactionenhances phosphorylation
30851105

Drug 199 Arsenic trioxide

InChIkey: QTLQKAJBUDWPIB-UHFFFAOYSA-N MF: As2O3 MW: 197.84
LogP
-0.44
HBD
2
Drug Effect Type
enhances activityenhances phosphorylation
15961274
downregulates expression
20435036
reduces reactionenhances phosphorylation
22532027
downregulates expression
23029451
reduces reactionenhances activityenhances phosphorylation
23548265
modulates response to substance
29535630
reduces reactionmodulates reactionmodulates bindingenhances reactiondownregulates expressionmodulates response to substancereduces phosphorylation
30237564
enhances reactionmodulates cotreatmentenhances phosphorylation
32337366

Drug 200 Geldanamycin

InChIkey: QTQAWLPCGQOSGP-KSRBKZBZSA-N MF: C29H40N2O9 MW: 560.64 Investigational
LogP
3.44
HBA
11
HBD
3
TPSA
163.48 Ų
Drug Effect Type
enhances reactiondownregulates expression
20007406

Drug 201 Evobrutinib

InChIkey: QUIWHXQETADMGN-UHFFFAOYSA-N MF: C25H27N5O2 MW: 429.51 Investigational
LogP
4.95
HBA
7
HBD
2
TPSA
93.37 Ų

Top 10 Target Binding Affinities (sorted by binding strength)

#1
Medium
Affinity: IC50=5800nM
Reference: PMID: 31368705
#2
Very Low
Affinity: Kd=7100nM
Reference: PMID: 32083858

Drug 202 Hypochlorous acid

InChIkey: QWPPOHNGKGFGJK-UHFFFAOYSA-N MF: ClHO MW: 52.46 Experimental
LogP
0.51
HBA
1
HBD
1
TPSA
20.23 Ų
Drug Effect Type
enhances activityenhances phosphorylation
18156441

Drug 203 Motesanib

InChIkey: RAHBGWKEPAQNFF-UHFFFAOYSA-N MF: C22H23N5O MW: 373.45 Investigational
LogP
4.33
HBA
6
HBD
3
TPSA
78.94 Ų

Top 10 Target Binding Affinities (sorted by binding strength)

#1
Medium
Affinity: Kd=12nM
Reference: PMID: 18183025
#2
Medium
Affinity: Kd=15nM
Reference: PMID: 18183025
#3
Medium
Affinity: Kd=23nM
Reference: PMID: 18183025
#4
Medium
Affinity: Kd=26nM
Reference: PMID: 18183025
#5
Medium
Affinity: Kd=39nM
Reference: PMID: 18183025
#6
Medium
Affinity: Kd=45nM
Reference: PMID: 18183025
#7
Low
Affinity: Kd=960nM
Reference: PMID: 22037378
#8
Low
Affinity: Kd=1000nM
Reference: PMID: 22037378
#9
Very Low
Affinity: Kd=1200nM
Reference: PMID: 18183025
#10
Very Low
Affinity: Kd=1300nM
Reference: PMID: 22037378
Showing top 10 of 26 total binding affinities

Drug 204 Paclitaxel

InChIkey: RCINICONZNJXQF-MZXODVADSA-N MF: C47H51NO14 MW: 853.91 Approved
LogP
4.13
HBA
15
HBD
4
TPSA
221.29 Ų
ATC Classification
L01CD01
Drug Effect Type
enhances phosphorylation
16211241
modulates cotreatmentreduces phosphorylation
16413505
modulates bindingenhances reactionenhances phosphorylation
20726858

Drug 205 Carvacrol

InChIkey: RECUKUPTGUEGMW-UHFFFAOYSA-N MF: C10H14O MW: 150.22 Experimental
LogP
2.82
HBA
1
HBD
1
TPSA
20.23 Ų
Drug Effect Type
reduces reactionmodulates reactionenhances phosphorylation
32535744

Drug 206 Quercetin

InChIkey: REFJWTPEDVJJIY-UHFFFAOYSA-N MF: C15H10O7 MW: 302.24 Investigational
LogP
1.99
HBA
7
HBD
5
TPSA
131.36 Ų

Top 10 Target Binding Affinities (sorted by binding strength)

#1
Medium
Affinity: IC50=900nM
Reference: PMID: 19041163
Drug Effect Type
reduces reactionenhances phosphorylation
10556937
reduces reactionmodulates activitymodulates response to substancereduces phosphorylation
12168845
reduces reactionenhances activityenhances phosphorylationreduces phosphorylation
15135307
reduces phosphorylation
18618485
reduces phosphorylation
21308698
reduces reactionmodulates cotreatmentenhances phosphorylationreduces phosphorylation
21756928
reduces phosphorylation
21967610
reduces phosphorylation
23099361

Drug 207 3,4,5,3',4'-pentachlorobiphenyl

InChIkey: REHONNLQRWTIFF-UHFFFAOYSA-N MF: C12H5Cl5 MW: 326.43
LogP
6.62
Drug Effect Type
reduces reactionmodulates bindingenhances phosphorylation
29329451
reduces reactionmodulates bindingmodulates cotreatmentenhances phosphorylation
38185387

Drug 208 Axitinib

InChIkey: RITAVMQDGBJQJZ-FMIVXFBMSA-N MF: C22H18N4OS MW: 386.47 Approved
LogP
5.03
HBA
5
HBD
2
TPSA
95.97 Ų
ATC Classification
L01EK01

Top 10 Target Binding Affinities (sorted by binding strength)

#1
Very Low
Affinity: Kd=2300nM
Reference: PMID: 22037378
#2
Very Low
Affinity: Kd=6200nM
Reference: PMID: 22037378

Drug 209 Progesterone

InChIkey: RJKFOVLPORLFTN-LEKSSAKUSA-N MF: C21H30O2 MW: 314.46 Approved
LogP
4.72
HBA
2
TPSA
34.14 Ų
ATC Classification
G03DA04G03FA04
Drug Effect Type
upregulates expressionenhances reactionenhances phosphorylation
16175315
reduces reactionreduces activityenhances chemical synthesis
21520325

Drug 210 Niclosamide

InChIkey: RJMUSRYZPJIFPJ-UHFFFAOYSA-N MF: C13H8Cl2N2O4 MW: 327.12 Approved
LogP
4.46
HBA
3
HBD
2
TPSA
95.15 Ų
ATC Classification
P02DA01
Drug Effect Type
downregulates expression
28284560
reduces phosphorylation
28426875
downregulates expression
30779072
reduces reactionmodulates bindingmodulates cotreatmentenhances phosphorylation
38185387

Drug 211 Atropine

InChIkey: RKUNBYITZUJHSG-PJPHBNEVSA-N MF: C17H23NO3 MW: 289.37 Approved
LogP
1.87
HBA
4
HBD
1
TPSA
49.77 Ų
ATC Classification
A03BA01A03CB03S01FA01
Drug Effect Type
reduces reactionupregulates expression
17390078

Drug 212 Dinitrooxylead

InChIkey: RLJMLMKIBZAXJO-UHFFFAOYSA-N MF: N2O6Pb MW: 331.21
LogP
0.19
TPSA
137.76 Ų
Drug Effect Type
reduces reactionenhances phosphorylation
20850495

Drug 213 Zanubrutinib

InChIkey: RNOAOAWBMHREKO-QFIPXVFZSA-N MF: C27H29N5O3 MW: 471.55 Approved
LogP
5.00
HBA
8
HBD
2
TPSA
102.48 Ų
ATC Classification
L01EL03

Top 10 Target Binding Affinities (sorted by binding strength)

#1
Medium
Affinity: EC50=390nM
Reference: PMID: 35439421
#2
Medium
Affinity: IC50=2.4nM
Reference: PMID: 35439421
#3
Medium
Affinity: IC50=2.6nM
Reference: PMID: 31381333
#4
Medium
Affinity: IC50=21.2nM
Reference: PMID: 34672559
#5
Medium
Affinity: IC50=21nM
Reference: PMID: 34672559
#6
Medium
Affinity: IC50=38.3nM
Reference: PMID: 35099969
#7
Medium
Affinity: IC50=38nM
Reference: PMID: 35099969
#8
Medium
Affinity: IC50=606nM
Reference: PMID: 31381333
#9
Medium
Affinity: IC50=6nM
Reference: PMID: 34391034
#10
Very Low
Affinity: Kd=4400nM
Reference: PMID: 35041943
Showing top 10 of 12 total binding affinities

Drug 214 Jte 013

InChIkey: RNSLRQNDXRSASX-UHFFFAOYSA-N MF: C17H19Cl2N7O MW: 408.29
LogP
4.79
HBA
8
HBD
3
TPSA
96.76 Ų
Drug Effect Type
reduces reactionenhances phosphorylation
26518876

Drug 215 Sr 11302

InChIkey: RQANARBNMTXCDM-DKOHIBGUSA-N MF: C26H32O2 MW: 376.53
LogP
7.05
HBA
2
HBD
1
TPSA
37.30 Ų
Drug Effect Type
reduces reactionmodulates expression
29794138

Drug 216 Lazertinib

InChIkey: RRMJMHOQSALEJJ-UHFFFAOYSA-N MF: C30H34N8O3 MW: 554.64 Investigational
LogP
4.32
HBA
10
HBD
2
TPSA
109.67 Ų

Top 10 Target Binding Affinities (sorted by binding strength)

#1
Medium
Affinity: Ki=34nM
Reference: PMID: 36518696
#2
Medium
Affinity: IC50=2.7nM
Reference: PMID: 31869655
#3
Medium
Affinity: IC50=34.6nM
Reference: PMID: 31869655
#4
Medium
Affinity: IC50=35nM
Reference: PMID: 31869655
#5
Low
Affinity: Ki=271nM
Reference: PMID: 36518696

Drug 217 Chrysin

InChIkey: RTIXKCRFFJGDFG-UHFFFAOYSA-N MF: C15H10O4 MW: 254.24 Experimental
LogP
2.87
HBA
4
HBD
2
TPSA
70.67 Ų
Drug Effect Type
reduces reactionenhances phosphorylation
25625231

Drug 218 Ursodeoxycholic acid

InChIkey: RUDATBOHQWOJDD-UZVSRGJWSA-N MF: C24H40O4 MW: 392.57 Approved
LogP
4.48
HBA
4
HBD
3
TPSA
77.76 Ų
ATC Classification
A05AA02
Drug Effect Type
reduces reactionenhances phosphorylation
14747693

Drug 219 Ganetespib

InChIkey: RVAQIUULWULRNW-UHFFFAOYSA-N MF: C20H20N4O3 MW: 364.40 Investigational
LogP
3.25
HBA
6
HBD
3
TPSA
96.07 Ų
Drug Effect Type
enhances response to substancedownregulates expressionmodulates expressionmodulates response to substancereduces phosphorylation
24784839
downregulates expression
31370342

Drug 220 Glutathione

InChIkey: RWSXRVCMGQZWBV-WDSKDSINSA-N MF: C10H17N3O6S MW: 307.32 Approved
LogP
-0.72
HBA
10
HBD
6
TPSA
197.62 Ų
ATC Classification
V03AB32
Drug Effect Type
reduces reactionenhances phosphorylation
14660655

Drug 221 Ginsenoside rg3

InChIkey: RWXIFXNRCLMQCD-JBVRGBGGSA-N MF: C42H72O13 MW: 785.01
LogP
2.15
HBA
13
HBD
9
TPSA
218.99 Ų
Drug Effect Type
reduces reactionmodulates bindingmodulates localizationenhances reactiondownregulates expressionmodulates phosphorylation
25824408

Drug 222 Copper

InChIkey: RYGMFSIKBFXOCR-UHFFFAOYSA-N MF: Cu MW: 63.55 Approved
LogP
-0.00
Drug Effect Type
reduces reactionenhances activitymodulates bindingupregulates expressionenhances reactionmodulates cotreatmentreduces activityenhances phosphorylationreduces phosphorylation
18346929
modulates bindingenhances phosphorylation
20931265

Drug 223 Acetaminophen

InChIkey: RZVAJINKPMORJF-UHFFFAOYSA-N MF: C8H9NO2 MW: 151.16 Approved
LogP
1.42
HBA
3
HBD
2
TPSA
49.33 Ų
ATC Classification
N02AJ01N02AJ06N02AJ13... (+4)
Drug Effect Type
enhances activityenhances phosphorylation
28123000

Drug 224 Chlorpyrifos

InChIkey: SBPBAQFWLVIOKP-UHFFFAOYSA-N MF: C9H11Cl3NO3PS MW: 350.59
LogP
5.37
HBA
5
TPSA
82.48 Ų
Drug Effect Type
enhances phosphorylation
26514924

Drug 225 Cinobufagin

InChIkey: SCULJPGYOQQXTK-OLRINKBESA-N MF: C26H34O6 MW: 442.54
LogP
3.80
HBA
6
HBD
1
TPSA
89.27 Ų
Drug Effect Type
downregulates expression
34619160

Drug 226 Tucatinib

InChIkey: SDEAXTCZPQIFQM-UHFFFAOYSA-N MF: C26H24N8O2 MW: 480.52 Approved
LogP
4.68
HBA
9
HBD
2
TPSA
110.85 Ų
ATC Classification
L01EH03

Top 10 Target Binding Affinities (sorted by binding strength)

#1
Inhibitor
Medium
Affinity: IC50=449nM
Reference: PMID: 32241871
#2
Medium
Affinity: IC50=449nM
Reference: PMID: 34624192
#3
Medium
Affinity: IC50=449nM
Reference: PMID: 35319895
#4
Active
Very Low
Affinity: Kd=2534nM
Reference: PMID: 29191878

Drug 227 Oridonin

InChIkey: SDHTXBWLVGWJFT-XKCURVIJSA-N MF: C20H28O6 MW: 364.43
LogP
0.38
HBA
6
HBD
4
TPSA
107.22 Ų
Drug Effect Type
reduces reactionmodulates bindingenhances reactionenhances phosphorylation
31594861

Drug 228 Gemcitabine

InChIkey: SDUQYLNIPVEERB-QPPQHZFASA-N MF: C9H11F2N3O4 MW: 263.20 Approved
LogP
-0.71
HBA
7
HBD
3
TPSA
110.60 Ų
ATC Classification
L01BC05
Drug Effect Type
reduces reactiondownregulates expressionenhances phosphorylationenhances degradation
17146438
modulates bindingenhances reactionenhances phosphorylation
20726858

Drug 229 Cytochalasin d

InChIkey: SDZRWUKZFQQKKV-JHADDHBZSA-N MF: C30H37NO6 MW: 507.62
LogP
3.25
HBA
7
HBD
3
TPSA
112.93 Ų
Drug Effect Type
reduces reactionreduces phosphorylation
15626777

Drug 230 Tretinoin

InChIkey: SHGAZHPCJJPHSC-YCNIQYBTSA-N MF: C20H28O2 MW: 300.44 Approved
LogP
5.60
HBA
2
HBD
1
TPSA
37.30 Ų
ATC Classification
D10AD01D10AD51L01XF01
Drug Effect Type
downregulates expression
15970678
downregulates expression
16473924

Drug 231 Nicotine

InChIkey: SNICXCGAKADSCV-JTQLQIEISA-N MF: C10H14N2 MW: 162.23 Approved
LogP
1.79
HBA
2
TPSA
16.13 Ų
ATC Classification
N07BA01
Drug Effect Type
reduces reactionenhances phosphorylation
14569062

Drug 232 Tivozanib

InChIkey: SPMVMDHWKHCIDT-UHFFFAOYSA-N MF: C22H19ClN4O5 MW: 454.86 Approved
LogP
5.78
HBA
9
HBD
2
TPSA
107.74 Ų
ATC Classification
L01EK03

Top 10 Target Binding Affinities (sorted by binding strength)

#1
Medium
Affinity: IC50=123.64nM
Reference: PMID: 26032487

Drug 233 Sulforaphane

InChIkey: SUVMJBTUFCVSAD-UHFFFAOYSA-N MF: C6H11NOS2 MW: 177.29
LogP
2.11
HBA
3
TPSA
80.73 Ų

Top 10 Target Binding Affinities (sorted by binding strength)

#1
Medium
Affinity: IC50=9000nM
Reference: PMID: 27135370

Drug 234 cyclo(leucyl-prolyl)

InChIkey: SZJNCZMRZAUNQT-IUCAKERBSA-N MF: C11H18N2O2 MW: 210.27
LogP
0.79
HBA
4
HBD
1
TPSA
49.41 Ų
Drug Effect Type
reduces reactionmodulates binding
31669320

Drug 235 alpha-cyano-(3,4-dihydroxy)-N-benzylcinnamide

InChIkey: TUCIOBMMDDOEMM-RIYZIHGNSA-N MF: C17H14N2O3 MW: 294.30
LogP
2.71
HBA
5
HBD
3
TPSA
93.35 Ų

Top 10 Target Binding Affinities (sorted by binding strength)

#1
Medium
Affinity: IC50=100nM
Reference: PMID: 10464027
#2
Medium
Affinity: IC50=100nM
Reference: PMID: 18077363
#3
Medium
Affinity: IC50=2000nM
Reference: PMID: 1479375
#4
Medium
Affinity: IC50=2000nM
Reference: PMID: 1676428
#5
Medium
Affinity: IC50=3500nM
Reference: PMID: 1676428
#6
Inhibitor
Medium
Affinity: IC50=400nM
Reference: PMID: 1676428
#7
Medium
Affinity: IC50=501.19nM
Reference: PMID: 14561085
#8
Medium
Affinity: IC50=7000nM
Reference: PMID: 11462969
Drug Effect Type
reduces reactionupregulates expression
21127259

Drug 236 Evodiamine

InChIkey: TXDUTHBFYKGSAH-SFHVURJKSA-N MF: C19H17N3O MW: 303.36
LogP
3.32
HBA
3
HBD
1
TPSA
39.34 Ų
Drug Effect Type
downregulates expression
34824590

Drug 237 Afimoxifene

InChIkey: TXUZVZSFRXZGTL-QPLCGJKRSA-N MF: C26H29NO2 MW: 387.51 Investigational
LogP
5.70
HBA
3
HBD
1
TPSA
32.70 Ų
Drug Effect Type
reduces response to substance
18351453

Drug 238 Genistein

InChIkey: TZBJGXHYKVUXJN-UHFFFAOYSA-N MF: C15H10O5 MW: 270.24 Investigational
LogP
2.58
HBA
5
HBD
3
TPSA
90.90 Ų

Top 10 Target Binding Affinities (sorted by binding strength)

#1
Medium
Affinity: IC50=0.2nM
Reference: PMID: 16441060
#2
Medium
Affinity: IC50=1000nM
Reference: PMID: 10090785
#3
Medium
Affinity: IC50=1000nM
Reference: PMID: 8151612
#4
Medium
Affinity: IC50=1000nM
Reference: PMID: 7608909
#5
Medium
Affinity: IC50=1e+3nM
Reference: PMID: 2176210
#6
Medium
Affinity: IC50=2600nM
Reference: PMID: 18077363
#7
Medium
Affinity: IC50=600nM
Reference: PMID: 33970631
#8
Medium
Affinity: IC50=740nM
Reference: PMID: 2614420
#9
Medium
Affinity: IC50=7nM
Reference: PMID: 1479375
Drug Effect Type
modulates cotreatmentdownregulates expression
19347870

Drug 239 Mg-132

InChIkey: TZYWCYJVHRLUCT-VABKMULXSA-N MF: C26H41N3O5 MW: 475.62
LogP
4.76
HBA
8
HBD
3
TPSA
113.60 Ų
Drug Effect Type
reduces reactionenhances phosphorylationenhances degradation
17146438
reduces reactiondownregulates expression
20332299
reduces reactionmodulates expression
22457794
reduces reactiondownregulates expression
28711525

Drug 240 Diallyl trisulfide

InChIkey: UBAXRAHSPKWNCX-UHFFFAOYSA-N MF: C6H10S3 MW: 178.34
LogP
3.39
HBA
3
TPSA
75.90 Ų
Drug Effect Type
downregulates expression
23754639

Drug 241 Diallyl sulfide

InChIkey: UBJVUCKUDDKUJF-UHFFFAOYSA-N MF: C6H10S MW: 114.21
LogP
2.09
HBA
1
TPSA
25.30 Ų
Drug Effect Type
downregulates expression
34724321

Drug 242 Bosutinib

InChIkey: UBPYILGKFZZVDX-UHFFFAOYSA-N MF: C26H29Cl2N5O3 MW: 530.45 Approved
LogP
5.14
HBA
7
HBD
1
TPSA
82.88 Ų
ATC Classification
L01EA04

Top 10 Target Binding Affinities (sorted by binding strength)

#1
Medium
Affinity: Kd=18nM
Reference: PMID: 22037378
#2
Medium
Affinity: Kd=23nM
Reference: PMID: 22037378
#3
Medium
Affinity: Kd=26nM
Reference: PMID: 22037378
#4
Medium
Affinity: Kd=29nM
Reference: PMID: 22037378
#5
Medium
Affinity: Kd=30nM
Reference: PMID: 22037378
#6
Medium
Affinity: Kd=35nM
Reference: PMID: 22037378
#7
Medium
Affinity: Kd=35nM
Reference: PMID: 30973735
#8
Medium
Affinity: Kd=38nM
Reference: PMID: 22037378
#9
Medium
Affinity: IC50=53nM
Reference: PMID: 19039322
#10
Medium
Affinity: Kd=71nM
Reference: PMID: 22037378
Showing top 10 of 14 total binding affinities

Drug 243 Deferoxamine

InChIkey: UBQYURCVBFRUQT-UHFFFAOYSA-N MF: C25H48N6O8 MW: 560.68 Approved
LogP
2.40
HBA
14
HBD
6
TPSA
205.84 Ų
ATC Classification
V03AC01
Drug Effect Type
reduces reactionreduces activityreduces phosphorylation
15626777

Drug 244 Topotecan

InChIkey: UCFGDBYHRUNTLO-QHCPKHFHSA-N MF: C23H23N3O5 MW: 421.45 Approved
LogP
1.85
HBA
8
HBD
2
TPSA
104.89 Ų
ATC Classification
L01CE01
Drug Effect Type
reduces activitydownregulates expressionreduces response to substancereduces phosphorylation
15923621

Drug 245 Vandetanib

InChIkey: UHTHHESEBZOYNR-UHFFFAOYSA-N MF: C22H24BrFN4O2 MW: 475.35 Approved
LogP
5.02
HBA
5
HBD
1
TPSA
59.51 Ų
ATC Classification
L01EX04

Top 10 Target Binding Affinities (sorted by binding strength)

#1
High
Affinity: Kd=4.8nM
Reference: PMID: 22037378
#2
High
Affinity: Kd=4.8nM
Reference: PMID: 18183025
#3
High
Affinity: Kd=5.9nM
Reference: PMID: 22037378
#4
High
Affinity: Kd=5.9nM
Reference: PMID: 18183025
#5
High
Affinity: Kd=7.9nM
Reference: PMID: 22037378
#6
High
Affinity: Kd=7.9nM
Reference: PMID: 18183025
#7
High
Affinity: Kd=8.7nM
Reference: PMID: 22037378
#8
High
Affinity: Kd=8.7nM
Reference: PMID: 18183025
#9
High
Affinity: Kd=8.9nM
Reference: PMID: 18183025
#10
High
Affinity: Kd=8.9nM
Reference: PMID: 22037378
Showing top 10 of 58 total binding affinities
Drug Effect Type
reduces activity
15596048
reduces phosphorylation
21350000

Drug 246 Lestaurtinib

InChIkey: UIARLYUEJFELEN-LROUJFHJSA-N MF: C26H21N3O4 MW: 439.46 Investigational
LogP
3.80
HBA
7
HBD
3
TPSA
88.65 Ų

Top 10 Target Binding Affinities (sorted by binding strength)

#1
High
Affinity: Kd=7.8nM
Reference: PMID: 22037378
#2
Medium
Affinity: Kd=16nM
Reference: PMID: 22037378
#3
Low
Affinity: Kd=320nM
Reference: PMID: 22037378
#4
Low
Affinity: Kd=400nM
Reference: PMID: 22037378
#5
Low
Affinity: Kd=560nM
Reference: PMID: 22037378
#6
Low
Affinity: Kd=800nM
Reference: PMID: 22037378
#7
Low
Affinity: Kd=860nM
Reference: PMID: 22037378
#8
Very Low
Affinity: Kd=1100nM
Reference: PMID: 19654408
#9
Very Low
Affinity: Kd=1100nM
Reference: PMID: 22037378
#10
Very Low
Affinity: Kd=1200nM
Reference: PMID: 22037378
Showing top 10 of 11 total binding affinities

Drug 247 Tg100-115

InChIkey: UJIAQDJKSXQLIT-UHFFFAOYSA-N MF: C18H14N6O2 MW: 346.34 Investigational
LogP
3.49
HBA
8
HBD
4
TPSA
144.06 Ų

Top 10 Target Binding Affinities (sorted by binding strength)

#1
Low
Affinity: Kd=800nM
Reference: PMID: 22037378
#2
Very Low
Affinity: Kd=1300nM
Reference: PMID: 22037378
#3
Very Low
Affinity: Kd=1400nM
Reference: PMID: 22037378
#4
Very Low
Affinity: Kd=1500nM
Reference: PMID: 22037378
#5
Very Low
Affinity: Kd=1900nM
Reference: PMID: 22037378
#6
Very Low
Affinity: Kd=2200nM
Reference: PMID: 22037378
#7
Very Low
Affinity: Kd=2500nM
Reference: PMID: 22037378
#8
Very Low
Affinity: Kd=4100nM
Reference: PMID: 22037378
#9
Very Low
Affinity: Kd=5100nM
Reference: PMID: 22037378
#10
Very Low
Affinity: Kd=6900nM
Reference: PMID: 22037378
Showing top 10 of 11 total binding affinities

Drug 248 Mk-2206

InChIkey: ULDXWLCXEDXJGE-UHFFFAOYSA-N MF: C25H21N5O MW: 407.47 Investigational
LogP
4.94
HBA
5
HBD
2
TPSA
89.07 Ų
Drug Effect Type
reduces reactionupregulates expression
27897231

Drug 249 Crocidolite

InChIkey: ULEFFCDROVNTRO-UHFFFAOYSA-N MF: Fe2H16Mg3Na2O24Si8++++++++++++++ MW: 855.38
LogP
-12.91
HBA
24
HBD
16
TPSA
460.24 Ų
Drug Effect Type
reduces reactionreduces activityreduces phosphorylation
15626777
reduces reactionmodulates reactionenhances phosphorylation
16908449
upregulates expression
21570478
enhances activity
21762757
modulates binding
23672436
enhances phosphorylation
32006662

Drug 250 Afatinib

InChIkey: ULXXDDBFHOBEHA-CWDCEQMOSA-N MF: C24H25ClFN5O3 MW: 485.94 Approved
LogP
4.54
HBA
7
HBD
2
TPSA
88.61 Ų
ATC Classification
L01EB03

Top 10 Target Binding Affinities (sorted by binding strength)

#1
Very High
Affinity: Kd=0.1nM
Reference: PMID: 22037378
#2
Very High
Affinity: Kd=0.11nM
Reference: PMID: 22037378
#3
Very High
Affinity: Kd=0.12nM
Reference: PMID: 22037378
#4
Very High
Affinity: Kd=0.14nM
Reference: PMID: 22037378
#5
Very High
Affinity: Kd=0.19nM
Reference: PMID: 22037378
#6
Very High
Affinity: Kd=0.2nM
Reference: PMID: 22037378
#7
Very High
Affinity: Kd=0.23nM
Reference: PMID: 22037378
#8
Very High
Affinity: Kd=0.25nM
Reference: PMID: 22037378
#9
Inhibitor
Very High
Affinity: Kd=0.25nM
Reference: PMID: 22037378
#10
Very High
Affinity: Kd=0.25nM
Reference: PMID: 30973735
Showing top 10 of 92 total binding affinities
Drug Effect Type
reduces activity
21322567
reduces activity
22242139
reduces phosphorylation
28787001

Drug 251 Dexamethasone

InChIkey: UREBDLICKHMUKA-CXSFZGCWSA-N MF: C22H29FO5 MW: 392.46 Approved
LogP
1.90
HBA
5
HBD
3
TPSA
94.83 Ų
ATC Classification
A01AC02C05AA09D07AB19... (+13)
Drug Effect Type
reduces reactionmodulates bindingenhances reaction
10807665

Drug 252 Teriflunomide

InChIkey: UTNUDOFZCWSZMS-YFHOEESVSA-N MF: C12H9F3N2O2 MW: 270.21 Approved
LogP
3.07
HBA
4
HBD
2
TPSA
73.12 Ų
ATC Classification
L04AA31
Drug Effect Type
reduces reactionenhances phosphorylation
30364229

Drug 253 Vanadyl sulfate

InChIkey: UUUGYDOQQLOJQA-UHFFFAOYSA-L MF: O5SV MW: 163.00
LogP
-0.38
HBA
5
TPSA
105.71 Ų
Drug Effect Type
enhances phosphorylation
10564177
enhances phosphorylation
11943669

Drug 254 Irinotecan

InChIkey: UWKQSNNFCGGAFS-XIFFEERXSA-N MF: C33H38N4O6 MW: 586.68 Approved
LogP
3.97
HBA
10
HBD
1
TPSA
114.20 Ų
ATC Classification
L01CE02
Drug Effect Type
reduces reactionenhances activityenhances phosphorylation
15723263

Drug 255 Galangin

InChIkey: VCCRNZQBSJXYJD-UHFFFAOYSA-N MF: C15H10O5 MW: 270.24
LogP
2.58
HBA
5
HBD
3
TPSA
90.90 Ų
Drug Effect Type
reduces reactionenhances phosphorylation
25625231

Drug 256 Melittin

InChIkey: VDXZNPDIRNWWCW-UHFFFAOYSA-N MF: C131H229N39O31 MW: 2,846.46
LogP
7.52
HBA
69
HBD
41
TPSA
1,152.34 Ų
Drug Effect Type
enhances activity
22613720

Drug 257 Tetrabromobisphenol a

InChIkey: VEORPZCZECFIRK-UHFFFAOYSA-N MF: C15H12Br4O2 MW: 543.87
LogP
6.47
HBA
2
HBD
2
TPSA
40.46 Ų
Drug Effect Type
enhances phosphorylation
26718265

Drug 258 Ceritinib

InChIkey: VERWOWGGCGHDQE-UHFFFAOYSA-N MF: C28H36ClN5O3S MW: 558.14 Approved
LogP
7.92
HBA
6
HBD
3
TPSA
113.62 Ų
ATC Classification
L01ED02

Top 10 Target Binding Affinities (sorted by binding strength)

#1
Medium
Affinity: EC50=2500nM
Reference: PMID: 28528303
#2
Medium
Affinity: EC50=2660nM
Reference: PMID: 28528303
#3
Medium
Affinity: EC50=3000nM
Reference: PMID: 28528303
#4
Medium
Affinity: IC50=19nM
Reference: PMID: 28528303
#5
Medium
Affinity: IC50=2156nM
Reference: PMID: 28528303
#6
Medium
Affinity: IC50=28nM
Reference: PMID: 28528303
#7
Medium
Affinity: IC50=900nM
Reference: PMID: 23742252

Drug 259 Curcumin

InChIkey: VFLDPWHFBUODDF-FCXRPNKRSA-N MF: C21H20O6 MW: 368.38 Approved
LogP
3.37
HBA
6
HBD
2
TPSA
93.06 Ų
Drug Effect Type
reduces reactionreduces activitydownregulates expressionenhances phosphorylation
10851300
reduces reactionenhances phosphorylation
15129424
reduces phosphorylation
15486348
enhances reactionreduces activitydownregulates expressionreduces phosphorylation
17918158
reduces reactionenhances phosphorylation
18214481
downregulates expression
18719366
reduces reactionupregulates expression
24508477
reduces phosphorylation
34994998

Drug 260 Alpha-naphthoflavone

InChIkey: VFMMPHCGEFXGIP-UHFFFAOYSA-N MF: C19H12O2 MW: 272.30 Experimental
LogP
4.61
HBA
2
TPSA
30.21 Ų
Drug Effect Type
reduces reactionenhances activityenhances phosphorylation
17934341

Drug 261 Phloretin

InChIkey: VGEREEWJJVICBM-UHFFFAOYSA-N MF: C15H14O5 MW: 274.27 Experimental
LogP
2.32
HBA
5
HBD
4
TPSA
97.99 Ų
Drug Effect Type
modulates bindingdownregulates expression
34896434

Drug 262 Leflunomide

InChIkey: VHOGYURTWQBHIL-UHFFFAOYSA-N MF: C12H9F3N2O2 MW: 270.21 Approved
LogP
3.33
HBA
4
HBD
1
TPSA
55.13 Ų
ATC Classification
L04AA13
Drug Effect Type
reduces reactionenhances phosphorylation
30364229

Drug 263 1-(4-(6-bromobenzo(1,3)dioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta(c)quinolin-8-yl)ethanone

InChIkey: VHSVKVWHYFBIFJ-HKZYLEAXSA-N MF: C21H18BrNO3 MW: 412.28
LogP
5.34
HBA
4
HBD
1
TPSA
47.56 Ų
Drug Effect Type
upregulates expressionenhances reaction
25969534
reduces reactionmodulates bindingenhances reactionenhances phosphorylation
31468104

Drug 264 Etoposide

InChIkey: VJJPUSNTGOMMGY-MRVIYFEKSA-N MF: C29H32O13 MW: 588.56 Approved
LogP
1.34
HBA
13
HBD
3
TPSA
160.83 Ų
ATC Classification
L01CB01
Drug Effect Type
downregulates expression
15228094

Drug 265 Mifepristone

InChIkey: VKHAHZOOUSRJNA-GCNJZUOMSA-N MF: C29H35NO2 MW: 429.59 Approved
LogP
5.41
HBA
3
HBD
1
TPSA
40.54 Ų
ATC Classification
G03XB01G03XB51
Drug Effect Type
reduces reactionmodulates bindingenhances reaction
10807665

Drug 266 Pterostilbene

InChIkey: VLEUZFDZJKSGMX-ONEGZZNKSA-N MF: C16H16O3 MW: 256.30
LogP
3.58
HBA
3
HBD
1
TPSA
38.69 Ų
Drug Effect Type
reduces reactionupregulates expression
19447859

Drug 267 Estradiol

InChIkey: VOXZDWNPVJITMN-ZBRFXRBCSA-N MF: C18H24O2 MW: 272.38 Approved
LogP
3.61
HBA
2
HBD
2
TPSA
40.46 Ų
ATC Classification
G02BB01G03AA14G03AA17... (+37)
Drug Effect Type
enhances activity
15802018
upregulates expressionmodulates cotreatment
17622325
reduces reactionupregulates expressionmodulates cotreatment
18629630
modulates cotreatmentdownregulates expression
19347870
enhances reactiondownregulates expressionenhances phosphorylation
20005069
reduces reactionenhances reactionmodulates cotreatmentenhances phosphorylation
21185374
reduces reactionmodulates reactionmodulates bindingenhances reactionenhances phosphorylation
31468104

Drug 268 bis(4-hydroxyphenyl)sulfone

InChIkey: VPWNQTHUCYMVMZ-UHFFFAOYSA-N MF: C12H10O4S MW: 250.27
LogP
3.01
HBA
4
HBD
2
TPSA
82.98 Ų
Drug Effect Type
upregulates expression
31945527
reduces reactionmodulates bindingenhances phosphorylation
33605785
upregulates expression
34186270
reduces reactionmodulates bindingmodulates cotreatmentenhances phosphorylation
38185387

Drug 269 Deoxyglucose

InChIkey: VRYALKFFQXWPIH-PBXRRBTRSA-N MF: C6H12O5 MW: 164.16 Investigational
LogP
-2.35
HBA
5
HBD
4
TPSA
97.99 Ų
Drug Effect Type
reduces reactionenhances import
19625624

Drug 270 Pyrrolidine-1-carbodithioic acid

InChIkey: VSWDORGPIHIGNW-UHFFFAOYSA-N MF: C5H9NS2 MW: 147.26
LogP
1.23
HBA
3
HBD
1
TPSA
74.13 Ų
Drug Effect Type
modulates bindingenhances phosphorylation
18346929

Drug 271 Tetrathiomolybdate

InChIkey: VVRHUOPINLMZBL-UHFFFAOYSA-L MF: H2MoS4-- MW: 226.24 Investigational
LogP
0.76
HBA
4
HBD
2
TPSA
141.78 Ų
Drug Effect Type
reduces reactionenhances phosphorylation
18480265
downregulates expression
37290678

Drug 272 Fulvestrant

InChIkey: VWUXBMIQPBEWFH-WCCTWKNTSA-N MF: C32H47F5O3S MW: 606.77 Approved
LogP
9.55
HBA
3
HBD
2
TPSA
76.74 Ų
ATC Classification
L02BA03
Drug Effect Type
reduces reactionenhances phosphorylation
22552774
reduces reactionmodulates bindingenhances reactionenhances phosphorylation
29383186

Drug 273 G? 6976

InChIkey: VWVYILCFSYNJHF-UHFFFAOYSA-N MF: C24H18N4O MW: 378.43 Investigational
LogP
4.93
HBA
5
HBD
1
TPSA
62.75 Ų
Drug Effect Type
reduces reactionenhances phosphorylation
15723263

Drug 274 Silicon dioxide

InChIkey: VYPSYNLAJGMNEJ-UHFFFAOYSA-N MF: O2Si MW: 60.08 Approved
LogP
-0.62
HBA
2
TPSA
34.14 Ų
Drug Effect Type
enhances phosphorylation
24844442

Drug 275 Dinitrochlorobenzene

InChIkey: VYZAHLCBVHPDDF-UHFFFAOYSA-N MF: C6H3ClN2O4 MW: 202.55 Investigational
LogP
3.20
TPSA
91.64 Ų
Drug Effect Type
modulates binding
32991956

Drug 276 Methylnitronitrosoguanidine

InChIkey: VZUNGTLZRAYYDE-UHFFFAOYSA-N MF: C2H5N5O3 MW: 147.09
LogP
0.33
HBA
5
HBD
2
TPSA
114.37 Ų
Drug Effect Type
reduces reactionmodulates localizationenhances phosphorylation
15708576

Drug 277 Vorinostat

InChIkey: WAEXFXRVDQXREF-UHFFFAOYSA-N MF: C14H20N2O3 MW: 264.32 Approved
LogP
2.94
HBA
5
HBD
3
TPSA
78.43 Ų
ATC Classification
L01XH01

Top 10 Target Binding Affinities (sorted by binding strength)

#1
Medium
Affinity: IC50=12nM
Reference: PMID: 33077264
#2
Medium
Affinity: IC50=900nM
Reference: PMID: 32320239
Drug Effect Type
reduces phosphorylation
20531243

Drug 278 Taurocholic acid

InChIkey: WBWWGRHZICKQGZ-HZAMXZRMSA-N MF: C26H45NO7S MW: 515.70 Approved
LogP
3.84
HBA
8
HBD
5
TPSA
152.54 Ų
Drug Effect Type
reduces reactionenhances reactionenhances phosphorylation
26518876

Drug 279 Brivanib

InChIkey: WCWUXEGQKLTGDX-LLVKDONJSA-N MF: C19H19FN4O3 MW: 370.38 Investigational
LogP
3.52
HBA
6
HBD
2
TPSA
84.67 Ų

Top 10 Target Binding Affinities (sorted by binding strength)

#1
Very Low
Affinity: Kd=2600nM
Reference: PMID: 22037378
#2
Very Low
Affinity: Kd=3000nM
Reference: PMID: 22037378
#3
Very Low
Affinity: Kd=5100nM
Reference: PMID: 22037378
#4
Very Low
Affinity: Kd=5300nM
Reference: PMID: 22037378

Drug 280 Acalabrutinib

InChIkey: WDENQIQQYWYTPO-IBGZPJMESA-N MF: C26H23N7O2 MW: 465.51 Approved
LogP
3.90
HBA
9
HBD
2
TPSA
118.51 Ų
ATC Classification
L01EL02

Top 10 Target Binding Affinities (sorted by binding strength)

#1
Medium
Affinity: EC50=4700nM
Reference: PMID: 35439421
#2
Medium
Affinity: IC50=3513nM
Reference: PMID: 34672559
#3
Low
Affinity: Kd=170nM
Reference: PMID: 35041943
#4
Very Low
Affinity: Kd=5600nM
Reference: PMID: 32083858

Drug 281 RTKI cpd

InChIkey: WDJDYIUSDDVWKB-UHFFFAOYSA-N MF: C16H15Cl2N3O2 MW: 352.22
LogP
4.92
HBA
4
HBD
2
TPSA
56.27 Ų

Top 10 Target Binding Affinities (sorted by binding strength)

#1
Medium
Affinity: IC50=0.8nM
Reference: PMID: 16279804
#2
Medium
Affinity: IC50=1.26nM
Reference: PMID: 16279804
#3
Medium
Affinity: IC50=173nM
Reference: PMID: 16279804
Drug Effect Type
reduces reactionenhances activityenhances phosphorylation
15177934
reduces reactionenhances activityenhances phosphorylation
15504454
reduces reactionenhances phosphorylation
15531749
reduces activityreduces response to substancereduces phosphorylation
15923621
reduces reactionenhances phosphorylation
16472761
reduces phosphorylation
18618485
reduces phosphorylation
18633435
reduces reactionenhances reactionmodulates cotreatmentenhances phosphorylation
18787115
reduces reactionenhances phosphorylation
19133285
reduces reactionmodulates binding
19749156
reduces activityreduces response to substance
20433816
reduces reactionenhances phosphorylation
20619260
reduces reactionenhances phosphorylation
20660715
reduces reactionenhances phosphorylation
20850495
reduces reactionenhances reactionmodulates cotreatmentenhances phosphorylation
21185374
reduces reactionenhances activityreduces activityenhances phosphorylationreduces response to substance
21205633
reduces reactionenhances activityreduces activityenhances phosphorylationenhances chemical synthesis
21300668
reduces reactionreduces activityreduces response to substanceenhances chemical synthesis
21520325
reduces phosphorylation
23538097
reduces reactionreduces activityenhances phosphorylation
23673518
reduces reactionenhances activity
25343777
reduces reactionenhances phosphorylation
25856345
reduces reactionenhances phosphorylation
25969534
reduces reactionenhances phosphorylation
26385184
reduces reactionenhances phosphorylation
26514923
reduces reactionenhances reactionenhances phosphorylation
26515726
reduces activity
27071941
reduces reactionenhances phosphorylation
28974440
downregulates expression
29974605
reduces phosphorylation
33148531
reduces reactionenhances phosphorylationreduces phosphorylation
35850069
upregulates expressionreduces response to substance
39179137

Drug 282 Decabromodiphenyl ether

InChIkey: WHHGLZMJPXIBIX-UHFFFAOYSA-N MF: C12Br10O MW: 959.17
LogP
11.10
HBA
1
TPSA
9.23 Ų
Drug Effect Type
reduces reactionenhances phosphorylation
38641160

Drug 283 Chloroquine

InChIkey: WHTVZRBIWZFKQO-UHFFFAOYSA-N MF: C18H26ClN3 MW: 319.87 Approved
LogP
4.88
HBA
3
HBD
1
TPSA
28.16 Ų
ATC Classification
P01BA01P01BB52
Drug Effect Type
reduces reactionenhances degradation
20056314
reduces reactiondownregulates expression
20332299
reduces reactionmodulates expression
22457794

Drug 284 Gw 583340 dihydrochloride

InChIkey: WIMITXDBYLKRKB-UHFFFAOYSA-N MF: C28H27Cl3FN5O3S2 MW: 671.03
LogP
9.15
HBA
8
HBD
4
TPSA
142.72 Ų
Drug Effect Type
reduces reactionenhances phosphorylationreduces phosphorylation
28426875

Drug 285 Sunitinib

InChIkey: WINHZLLDWRZWRT-ATVHPVEESA-N MF: C22H27FN4O2 MW: 398.47 Approved
LogP
3.86
HBA
5
HBD
3
TPSA
77.23 Ų
ATC Classification
L01EX01

Top 10 Target Binding Affinities (sorted by binding strength)

#1
Medium
Affinity: IC50=140nM
Reference: PMID: 30633509
#2
Medium
Affinity: IC50=172.1nM
Reference: PMID: 25882519
#3
Medium
Affinity: IC50=172.1nM
Reference: PMID: 30098869
#4
Medium
Affinity: IC50=172.1nM
Reference: PMID: 33647840
#5
Medium
Affinity: IC50=172.1nM
Reference: PMID: 24890652
#6
Medium
Affinity: IC50=172nM
Reference: PMID: 33647840
#7
Medium
Affinity: IC50=172nM
Reference: PMID: 24890652
#8
Medium
Affinity: IC50=172nM
Reference: PMID: 25882519
#9
Medium
Affinity: IC50=172nM
Reference: PMID: 30098869
#10
Medium
Affinity: IC50=31.8nM
Reference: PMID: 31252306
Showing top 10 of 18 total binding affinities

Drug 286 Masitinib

InChIkey: WJEOLQLKVOPQFV-UHFFFAOYSA-N MF: C28H30N6OS MW: 498.64 Vet_approved
LogP
5.28
HBA
7
HBD
2
TPSA
101.63 Ų
ATC Classification
L01EX06

Top 10 Target Binding Affinities (sorted by binding strength)

#1
Low
Affinity: Kd=800nM
Reference: PMID: 22037378
#2
Very Low
Affinity: Kd=1300nM
Reference: PMID: 22037378
#3
Very Low
Affinity: Kd=4700nM
Reference: PMID: 22037378

Drug 287 EGCG

InChIkey: WMBWREPUVVBILR-WIYYLYMNSA-N MF: C22H18O11 MW: 458.37 Investigational
LogP
2.23
HBA
11
HBD
8
TPSA
197.37 Ų
Drug Effect Type
reduces reactionmodulates bindingenhances reactionenhances phosphorylation
17616711
modulates cotreatmentreduces phosphorylation
18371987
reduces reactionupregulates expression
24508477
modulates reactionmodulates expression
35218280

Drug 288 D-glucopyranose

InChIkey: WQZGKKKJIJFFOK-GASJEMHNSA-N MF: C6H12O6 MW: 180.16
LogP
-3.22
HBA
6
HBD
5
TPSA
110.38 Ų
Drug Effect Type
reduces reactionmodulates cotreatmentenhances phosphorylation
37523837

Drug 289 Lysophosphatidic acid

InChIkey: WRGQSWVCFNIUNZ-KTKRTIGZSA-N MF: C21H41O7P MW: 436.52
LogP
5.04
HBA
7
HBD
3
TPSA
123.10 Ų
Drug Effect Type
reduces reactionenhances phosphorylation
23127547

Drug 290 Pamidronic acid

InChIkey: WRUUGTRCQOWXEG-UHFFFAOYSA-N MF: C3H11NO7P2 MW: 235.07 Approved
LogP
-0.96
HBA
8
HBD
6
TPSA
180.93 Ų
ATC Classification
M05BA03
Drug Effect Type
enhances reactionmodulates cotreatmentenhances phosphorylation
32337366

Drug 291 Biochanin A

InChIkey: WUADCCWRTIWANL-UHFFFAOYSA-N MF: C16H12O5 MW: 284.26 Investigational
LogP
2.88
HBA
5
HBD
2
TPSA
79.90 Ų

Top 10 Target Binding Affinities (sorted by binding strength)

#1
Medium
Affinity: IC50=3nM
Reference: PMID: 1479375

Drug 292 Tetrandrine

InChIkey: WVTKBKWTSCPRNU-KYJUHHDHSA-N MF: C38H42N2O6 MW: 622.75 Experimental
LogP
7.04
HBA
8
TPSA
61.86 Ų
Drug Effect Type
reduces phosphorylation
30549224

Drug 293 Pelitinib

InChIkey: WVUNYSQLFKLYNI-AATRIKPKSA-N MF: C24H23ClFN5O2 MW: 467.92 Investigational
LogP
5.24
HBA
6
HBD
2
TPSA
90.28 Ų

Top 10 Target Binding Affinities (sorted by binding strength)

#1
Very High
Affinity: Kd=0.23nM
Reference: PMID: 18183025
#2
Very High
Affinity: Kd=0.24nM
Reference: PMID: 18183025
#3
Very High
Affinity: Kd=0.27nM
Reference: PMID: 18183025
#4
Very High
Affinity: Kd=0.33nM
Reference: PMID: 18183025
#5
Very High
Affinity: Kd=0.38nM
Reference: PMID: 18183025
#6
Very High
Affinity: Kd=0.41nM
Reference: PMID: 18183025
#7
Very High
Affinity: Kd=0.42nM
Reference: PMID: 18183025
#8
Very High
Affinity: Kd=0.44nM
Reference: PMID: 18183025
#9
Very High
Affinity: Kd=1nM
Reference: PMID: 15711537
#10
Active
Medium
Affinity: Kd=12nM
Reference: PMID: 29191878
Showing top 10 of 41 total binding affinities
Drug Effect Type
reduces activity
21322567
reduces activity
22242139

Drug 294 Trigonelline

InChIkey: WWNNZCOKKKDOPX-UHFFFAOYSA-N MF: C7H7NO2 MW: 137.14
LogP
-1.13
HBA
2
TPSA
44.01 Ų
Drug Effect Type
reduces reactionenhances phosphorylationreduces phosphorylation
33148531

Drug 295 Bafilomycin a1

InChIkey: XDHNQDDQEHDUTM-JQWOJBOSSA-N MF: C35H58O9 MW: 622.83 Experimental
LogP
4.69
HBA
9
HBD
4
TPSA
134.91 Ų
Drug Effect Type
reduces reactiondownregulates expression
30237564

Drug 296 Prostaglandin e2

InChIkey: XEYBRNLFEZDVAW-ARSRFYASSA-N MF: C20H32O5 MW: 352.47 Approved
LogP
3.25
HBA
5
HBD
3
TPSA
94.83 Ų
ATC Classification
G02AD02
Drug Effect Type
enhances secretion
16213893
enhances phosphorylation
17805209
reduces reactionupregulates expression
30208247

Drug 297 Gefitinib

InChIkey: XGALLCVXEZPNRQ-UHFFFAOYSA-N MF: C22H24ClFN4O3 MW: 446.90 Approved
LogP
4.29
HBA
6
HBD
1
TPSA
68.74 Ų
ATC Classification
L01EB01

Top 10 Target Binding Affinities (sorted by binding strength)

#1
Very High
Affinity: Ki=0.4nM
Reference: PMID: 15975507
#2
Very High
Affinity: Kd=0.52nM
Reference: PMID: 18183025
#3
Very High
Affinity: Kd=0.52nM
Reference: PMID: 22037378
#4
Very High
Affinity: Kd=0.54nM
Reference: PMID: 22037378
#5
Very High
Affinity: Kd=0.54nM
Reference: PMID: 18183025
#6
Very High
Affinity: Kd=0.57nM
Reference: PMID: 18183025
#7
Very High
Affinity: Kd=0.57nM
Reference: PMID: 22037378
#8
Very High
Affinity: Kd=0.94nM
Reference: PMID: 22037378
#9
Very High
Affinity: Kd=0.94nM
Reference: PMID: 18183025
#10
Very High
Affinity: Kd=0.98nM
Reference: PMID: 18183025
Showing top 10 of 264 total binding affinities
Drug Effect Type
modulates cotreatmentreduces phosphorylation
13680161
reduces phosphorylation
14679152
reduces reactionenhances activityenhances phosphorylation
15723263
modulates response to substance
15976335
reduces reactionenhances phosphorylationmodulates response to substance
16243822
enhances response to substance
16824645
reduces phosphorylation
17145836
reduces reactionenhances phosphorylationenhances degradation
17146438
reduces phosphorylation
17236550
enhances response to substance
17270025
reduces response to substance
17290066
modulates bindingenhances reactionreduces phosphorylation
17473213
reduces reactionenhances activitymodulates bindingreduces activityenhances phosphorylation
17898861
modulates localizationreduces activityreduces export
17938326
modulates response to substance
18771084
reduces reactionenhances phosphorylation
18927496
downregulates expression
19288272
reduces reactionenhances phosphorylation
19318490
reduces activity
20549698
modulates response to substance
20846305
reduces activity
21258428
enhances activityreduces response to substance
21478906
reduces reactionenhances phosphorylation
21544845
reduces reactionenhances activitymodulates bindingenhances reactionreduces activityenhances phosphorylation
21787763
reduces reactionreduces response to substance
24888374
modulates cotreatmentreduces phosphorylation
26183715
reduces reactionenhances phosphorylation
27087131
modulates cotreatmentdownregulates expressionreduces phosphorylation
27447558
modulates reactionmodulates response to substance
28739874
reduces phosphorylation
28942004
reduces reactionmodulates bindingenhances reactionenhances phosphorylationreduces phosphorylation
29383186
enhances reactiondownregulates expression
30136359
downregulates expressionmodulates response to substancereduces phosphorylation
30237564
reduces phosphorylation
30549224
reduces reactiondownregulates expressionreduces response to substancereduces phosphorylation
30993382
reduces phosphorylation
35317323
reduces activity
36190352
reduces phosphorylation
36807944
modulates cotreatmentreduces phosphorylation
38521369

Drug 298 Fisetin

InChIkey: XHEFDIBZLJXQHF-UHFFFAOYSA-N MF: C15H10O6 MW: 286.24 Experimental
LogP
2.28
HBA
6
HBD
4
TPSA
111.13 Ų
Drug Effect Type
reduces reactionupregulates expression
31606474

Drug 299 Ketoconazole

InChIkey: XMAYWYJOQHXEEK-ZEQKJWHPSA-N MF: C26H28Cl2N4O4 MW: 531.43 Approved
LogP
4.21
HBA
8
TPSA
69.06 Ų
Drug Effect Type
reduces reactionenhances degradationenhances uptake
23125191

Drug 300 Potassium chromate

InChIkey: XMXNVYPJWBTAHN-UHFFFAOYSA-N MF: CrK2O4 MW: 194.19
LogP
-0.48
HBA
4
TPSA
80.26 Ų
Drug Effect Type
enhances phosphorylationupregulates abundance
32006662

Drug 301 Tyverb

InChIkey: XNRVGTHNYCNCFF-UHFFFAOYSA-N MF: C43H44ClFN4O11S3 MW: 943.48
LogP
12.26
HBA
14
HBD
5
TPSA
249.46 Ų

Top 10 Target Binding Affinities (sorted by binding strength)

#1
Medium
Affinity: IC50=10nM
Reference: PMID: 22101132
#2
Medium
Affinity: IC50=140nM
Reference: PMID: 19815412
#3
Medium
Affinity: IC50=16.3nM
Reference: PMID: 24121234

Drug 302 BI 2536

InChIkey: XQVVPGYIWAGRNI-JOCHJYFZSA-N MF: C28H39N7O3 MW: 521.65 Investigational
LogP
4.09
HBA
9
HBD
2
TPSA
102.93 Ų

Top 10 Target Binding Affinities (sorted by binding strength)

#1
Low
Affinity: Kd=240nM
Reference: PMID: 22037378
#2
Low
Affinity: Kd=360nM
Reference: PMID: 22037378
#3
Low
Affinity: Kd=630nM
Reference: PMID: 22037378
#4
Very Low
Affinity: Kd=1100nM
Reference: PMID: 22037378
#5
Very Low
Affinity: Kd=1300nM
Reference: PMID: 22037378
#6
Very Low
Affinity: Kd=1900nM
Reference: PMID: 22037378
#7
Very Low
Affinity: Kd=2200nM
Reference: PMID: 22037378
#8
Very Low
Affinity: Kd=2700nM
Reference: PMID: 22037378
#9
Very Low
Affinity: Kd=4800nM
Reference: PMID: 22037378
#10
Very Low
Affinity: Kd=5300nM
Reference: PMID: 22037378
Showing top 10 of 11 total binding affinities

Drug 303 Pki-166

InChIkey: XRYJULCDUUATMC-CYBMUJFWSA-N MF: C20H18N4O MW: 330.38
LogP
4.58
HBA
4
HBD
3
TPSA
73.83 Ų

Top 10 Target Binding Affinities (sorted by binding strength)

#1
Medium
Affinity: IC50=3.7nM
Reference: PMID: 22018877
#2
Inhibitor
Medium
Affinity: IC50=3.7nM
Reference: PMID: 22018877
Drug Effect Type
reduces activityreduces phosphorylation
12912971

Drug 304 Cediranib

InChIkey: XXJWYDDUDKYVKI-UHFFFAOYSA-N MF: C25H27FN4O3 MW: 450.51 Investigational
LogP
5.16
HBA
6
HBD
1
TPSA
72.50 Ų
ATC Classification
L01EK02

Top 10 Target Binding Affinities (sorted by binding strength)

#1
Medium
Affinity: Kd=84nM
Reference: PMID: 22037378
#2
Low
Affinity: Kd=120nM
Reference: PMID: 22037378
#3
Low
Affinity: Kd=140nM
Reference: PMID: 22037378
#4
Low
Affinity: Kd=150nM
Reference: PMID: 22037378
#5
Low
Affinity: Kd=230nM
Reference: PMID: 22037378
#6
Low
Affinity: Kd=440nM
Reference: PMID: 22037378
#7
Low
Affinity: Kd=700nM
Reference: PMID: 22037378
#8
Low
Affinity: Kd=840nM
Reference: PMID: 22037378
#9
Low
Affinity: Kd=860nM
Reference: PMID: 22037378
#10
Very Low
Affinity: Kd=1300nM
Reference: PMID: 22037378
Showing top 10 of 13 total binding affinities

Drug 305 2,2',4,4'-tetrabromodiphenyl ether

InChIkey: XYBSIYMGXVUVGY-UHFFFAOYSA-N MF: C12H6Br4O MW: 485.79
LogP
6.53
HBA
1
TPSA
9.23 Ų
Drug Effect Type
downregulates expression
31675489
reduces reactionmodulates bindingenhances phosphorylation
39668266

Drug 306 Amosite

InChIkey: XYCWOLUUHSNDRX-UHFFFAOYSA-L MF: Fe7H2O24Si8 MW: 1,001.60
LogP
-5.68
HBA
24
HBD
2
TPSA
438.66 Ų
Drug Effect Type
reduces phosphorylation
15626777

Drug 307 Ibrutinib

InChIkey: XYFPWWZEPKGCCK-GOSISDBHSA-N MF: C25H24N6O2 MW: 440.50 Approved
LogP
4.74
HBA
8
HBD
1
TPSA
99.16 Ų
ATC Classification
L01EL01

Top 10 Target Binding Affinities (sorted by binding strength)

#1
High
Affinity: Kd=3.9nM
Reference: PMID: 35041943
#2
High
Affinity: Kd=6.9nM
Reference: PMID: 32083858
#3
Active
Medium
Affinity: Kd=43nM
Reference: PMID: 29191878
#4
Medium
Affinity: EC50=49nM
Reference: PMID: 32527559
#5
Medium
Affinity: EC50=70nM
Reference: PMID: 35439421
#6
Medium
Affinity: IC50<1nM
Reference: PMID: 30768270
#7
Medium
Affinity: IC50=0.75nM
Reference: PMID: 31381333
#8
Medium
Affinity: IC50=0.9nM
Reference: PMID: 35099969
#9
Medium
Affinity: IC50=1.2nM
Reference: PMID: 29715023
#10
Medium
Affinity: IC50=1.7nM
Reference: PMID: 34672559
Showing top 10 of 39 total binding affinities

Drug 308 Rosiglitazone

InChIkey: YASAKCUCGLMORW-UHFFFAOYSA-N MF: C18H19N3O3S MW: 357.43 Approved
LogP
2.82
HBA
7
HBD
1
TPSA
96.83 Ų
ATC Classification
A10BD03A10BD04A10BG02
Drug Effect Type
enhances phosphorylation
18507034

Drug 309 Berberine

InChIkey: YBHILYKTIRIUTE-UHFFFAOYSA-N MF: C20H18NO4+ MW: 336.36 Approved
LogP
3.10
HBA
4
TPSA
40.80 Ų
Drug Effect Type
downregulates expression
33325633

Drug 310 Vatalanib

InChIkey: YCOYDOIWSSHVCK-UHFFFAOYSA-N MF: C20H15ClN4 MW: 346.81 Investigational
LogP
5.09
HBA
3
HBD
1
TPSA
50.70 Ų

Top 10 Target Binding Affinities (sorted by binding strength)

#1
Medium
Affinity: IC50=457.7nM
Reference: PMID: 17416531

Drug 311 Gedunin

InChIkey: YJXDGWUNRYLINJ-BHAPSIHVSA-N MF: C28H34O7 MW: 482.57
LogP
4.56
HBA
7
TPSA
95.34 Ų
Drug Effect Type
downregulates expression
17010675

Drug 312 Capsaicin

InChIkey: YKPUWZUDDOIDPM-SOFGYWHQSA-N MF: C18H27NO3 MW: 305.41 Approved
LogP
4.18
HBA
4
HBD
2
TPSA
58.56 Ų
ATC Classification
M02AB01N01BX04
Drug Effect Type
downregulates expression
19855437
reduces reactionenhances phosphorylation
20619260
reduces reactionenhances phosphorylation
20660715
reduces reactionenhances phosphorylation
21462327

Drug 313 Cadmium chloride, dihydrate

InChIkey: YKYOUMDCQGMQQO-UHFFFAOYSA-L MF: CdCl2 MW: 183.32
LogP
1.38
Drug Effect Type
reduces reactionreduces activityenhances phosphorylation
23673518
reduces reactionenhances phosphorylation
25118938
reduces reactionenhances reactionenhances phosphorylation
26385184
reduces reactionmodulates reactionmodulates bindingenhances reactionenhances phosphorylationupregulates abundance
31468104

Drug 314 Pyocyanin

InChIkey: YNCMLFHHXWETLD-UHFFFAOYSA-N MF: C13H10N2O MW: 210.23
LogP
2.09
HBA
3
TPSA
34.89 Ų
Drug Effect Type
enhances phosphorylation
24015256

Drug 315 Cycloheximide

InChIkey: YPHMISFOHDHNIV-FSZOTQKASA-N MF: C15H23NO4 MW: 281.35
LogP
1.37
HBA
5
HBD
2
TPSA
83.47 Ų
Drug Effect Type
enhances reactiondownregulates expression
30237564

Drug 316 Folfox protocol

InChIkey: YXTKHLHCVFUPPT-YYFJYKOTSA-N MF: C34H42FN9O13Pt MW: 998.83
LogP
1.97
HBA
19
HBD
11
TPSA
360.16 Ų
Drug Effect Type
enhances reactionreduces activitydownregulates expressionreduces phosphorylation
17918158

Drug 317 9,10-phenanthrenequinone

InChIkey: YYVYAPXYZVYDHN-UHFFFAOYSA-N MF: C14H8O2 MW: 208.21
LogP
2.73
HBA
2
TPSA
34.14 Ų
Drug Effect Type
reduces reactionenhances phosphorylation
32493877

Drug 318 Ciglitazone

InChIkey: YZFWTZACSRHJQD-UHFFFAOYSA-N MF: C18H23NO3S MW: 333.45 Experimental
LogP
4.26
HBA
5
HBD
1
TPSA
80.70 Ų
Drug Effect Type
reduces reactiondownregulates expression
21080969

Drug 319 Dasatinib

InChIkey: ZBNZXTGUTAYRHI-UHFFFAOYSA-N MF: C22H26ClN7O2S MW: 488.01 Approved
LogP
3.46
HBA
9
HBD
3
TPSA
134.75 Ų
ATC Classification
L01EA02

Top 10 Target Binding Affinities (sorted by binding strength)

#1
Medium
Affinity: Kd=11nM
Reference: PMID: 18183025
#2
Medium
Affinity: Kd=12nM
Reference: PMID: 18183025
#3
Medium
Affinity: Kd=13nM
Reference: PMID: 18183025
#4
Medium
Affinity: Kd=16nM
Reference: PMID: 18183025
#5
Medium
Affinity: Kd=17nM
Reference: PMID: 18183025
#6
Medium
Affinity: Kd=32nM
Reference: PMID: 18183025
#7
Medium
Affinity: Kd=33nM
Reference: PMID: 18183025
#8
Medium
Affinity: IC50=180nM
Reference: PMID: 15615512
#9
Medium
Affinity: IC50=180nM
Reference: PMID: 17154512
#10
Medium
Affinity: IC50=2870nM
Reference: PMID: 19321350
Showing top 10 of 38 total binding affinities
Drug Effect Type
reduces phosphorylation
19398150
reduces reactionenhances phosphorylation
20664932

Drug 320 Ruboxistaurin

InChIkey: ZCBUQCWBWNUWSU-SFHVURJKSA-N MF: C28H28N4O3 MW: 468.55 Investigational
LogP
3.84
HBA
7
HBD
1
TPSA
68.50 Ų

Top 10 Target Binding Affinities (sorted by binding strength)

#1
Very Low
Affinity: Kd=5100nM
Reference: PMID: 22037378
#2
Very Low
Affinity: Kd=7400nM
Reference: PMID: 22037378

Drug 321 Chromate

InChIkey: ZCDOYSPFYFSLEW-UHFFFAOYSA-N MF: CrO4-- MW: 115.99
LogP
-0.48
HBA
4
TPSA
80.26 Ų
Drug Effect Type
enhances phosphorylationupregulates abundance
32006662

Drug 322 Protoporphyrin ix

InChIkey: ZCFFYALKHPIRKJ-UHFFFAOYSA-N MF: C34H34N4O4 MW: 562.66 Experimental
LogP
4.24
HBA
6
HBD
4
TPSA
130.90 Ų
Drug Effect Type
downregulates expression
23624237

Drug 323 Docetaxel

InChIkey: ZDZOTLJHXYCWBA-VCVYQWHSSA-N MF: C43H53NO14 MW: 807.88 Approved
LogP
3.65
HBA
15
HBD
5
TPSA
224.45 Ų
ATC Classification
L01CD02

Top 10 Target Binding Affinities (sorted by binding strength)

#1
Very High
Affinity: Kd=0.82nM
Reference: PMID: 17261802
Drug Effect Type
reduces reactionmodulates reactionreduces response to substance
24888374

Drug 324 Adenosine triphosphate

InChIkey: ZKHQWZAMYRWXGA-KQYNXXCUSA-N MF: C10H16N5O13P3 MW: 507.18 Investigational
LogP
-1.05
HBA
18
HBD
7
TPSA
308.56 Ų
Drug Effect Type
enhances reactionenhances phosphorylation
26104857

Drug 325 Phosphoramidon

InChIkey: ZPHBZEQOLSRPAK-XLCYBJAPSA-N MF: C23H34N3O10P MW: 543.50 Experimental
LogP
1.01
HBA
12
HBD
8
TPSA
220.48 Ų
Drug Effect Type
reduces reactionenhances activityenhances phosphorylation
15177934

Drug 326 Oleic acid

InChIkey: ZQPPMHVWECSIRJ-KTKRTIGZSA-N MF: C18H34O2 MW: 282.46
LogP
6.11
HBA
2
HBD
1
TPSA
37.30 Ų
Drug Effect Type
enhances phosphorylation
27447558
reduces reactionupregulates expressionmodulates cotreatment
38103844

Drug 327 Daidzein

InChIkey: ZQSIJRDFPHDXIC-UHFFFAOYSA-N MF: C15H10O4 MW: 254.24 Experimental
LogP
2.87
HBA
4
HBD
2
TPSA
70.67 Ų
Drug Effect Type
modulates cotreatmentdownregulates expression
19347870

Drug 328 Coumarin

InChIkey: ZYGHJZDHTFUPRJ-UHFFFAOYSA-N MF: C9H6O2 MW: 146.14 Experimental
LogP
1.79
HBA
2
TPSA
30.21 Ų
Drug Effect Type
modulates phosphorylation
35688186

Drug 329 Tak-285

InChIkey: ZYQXEVJIFYIBHZ-UHFFFAOYSA-N MF: C26H25ClF3N5O3 MW: 547.96
LogP
6.38
HBA
7
HBD
3
TPSA
101.30 Ų

Top 10 Target Binding Affinities (sorted by binding strength)

#1
Medium
Affinity: IC50=1nM
Reference: PMID: 26475520
#2
Medium
Affinity: IC50=23nM
Reference: PMID: 23490150
#3
Medium
Affinity: IC50=4nM
Reference: PMID: 24900643
#4
Medium
Affinity: IC50=8400nM
Reference: PMID: 24900643
#5
Active
Low
Affinity: Kd=677nM
Reference: PMID: 29191878
Drug Effect Type
reduces activity
22003817