Tyrosine-protein kinase JAK2

UniProt: O60674 | Entrez Gene: 3717
Basic Information

Protein Structure Visualization

Available PDB Structures:
Full Name:
Tyrosine-protein kinase JAK2 (EC 2.7.10.2) (Janus kinase 2) (JAK-2)
Entry Name:
JAK2_HUMAN
Gene Symbol:
JAK2
HUMAN PROTEIN ATLAS:
JAK2
Protein Family:
Protein kinase superfamily, Tyr protein kinase family, JAK subfamily
Reviewed Status:
reviewed
Organism:
Homo sapiens (Human)
Protein Length:
1132 amino acids
Pharmacological Class:
Enzyme
Function Main Class:
protein modifying enzyme
Subcellular Location:
Endomembrane system
Peripheral membrane protein
Cytoplasm
Nucleus
Activity Regulation:
Regulated by autophosphorylation, can both activate or decrease activity (By similarity). Heme regulates its activity by enhancing the phosphorylation on Tyr-1007 and Tyr-1008 (PubMed:21036157).
ECO:0000250 ECO:0000269 PubMed:21036157
Tissue Specificity:

Ubiquitously expressed throughout most tissues.

ECO:0000269 PubMed:16424865
Comprehensive Drug-Protein-ADE Network

Molecular Mechanism for Drug-ADE Associations

137 Total Drugs
44 Unique Drugs
24 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
30
3 High | 19 Medium | 6 Low Confidence
Total Drugs
101
1 Valid | 4 High | 39 Medium | 57 Low Confidence
ADE Confidence Profile
80%
Known/High-confidence interactions
Drug Confidence Profile
44%
Known/High-confidence interactions

This interactive network visualization shows the relationships between the 30 ADEs and 101 drugs associated with this target.

Adverse Drug Event (ADE)
Drug
Protein Target
30 ADEs 101 Drugs

ADE Type Distribution (Pie Chart)

ADE Type Distribution (Bar Chart)

Showing 1-5 of 0 ADEs

ADE 1 Abortion Spontaneous

UMLS: C0000786 MeSH: D000022 Severity: Severe
Medical Classification
C13.703.039 G08.686.784.769.496.125
Literature References
PMID: 17989398
Definition
Expulsion of the product of FERTILIZATION before completing the term of GESTATION and without deliberate interference.

ADE 2 Agnogenic Myeloid Metaplasia

UMLS: C0001815 MeSH: D055728 Severity: Critical
Medical Classification
C15.378.190.636.765
Literature References
PMID: 15781101 PMID: 15858187 PMID: 16951397 PMID: 19154659 PMID: 19287382... and 4 more references
Definition
A de novo myeloproliferation arising from an abnormal stem cell. It is characterized by the replacement of bone marrow by fibrous tissue, a process that is mediated by CYTOKINES arising from the abnormal clone.

ADE 3 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: 36115647

ADE 4 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: 36115647
Definition
Tumors or cancer of the URINARY BLADDER.

ADE 5 Calcinosis

UMLS: C0006663 MeSH: D002114 Severity: Moderate
Medical Classification
C18.452.174.130
Literature References
PMID: 21335463
Definition
Pathologic deposition of calcium salts in tissues.

ADE 6 Oncogenesis

UMLS: C0007621 MeSH: D002471
Medical Classification
C04.697.098.500 C23.550.727.098.500
Literature References
PMID: 35568132
Definition
Cell changes manifested by escape from control mechanisms, increased growth potential, alterations in the cell surface, karyotypic abnormalities, morphological and biochemical deviations from the norm, and other attributes conferring the ability to invade, metastasize, and kill.

ADE 7 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: 27470402
Definition
Tumors or cancer of the UTERINE CERVIX.

ADE 8 Colitis Ulcerative

UMLS: C0009324 MeSH: D003093 Severity: Moderate
Medical Classification
C06.405.205.265.231 C06.405.205.731.249 C06.405.469.158.188.231 C06.405.469.432.249
Literature References
PMID: 20228799 PMID: 21297633
Definition
Inflammation of the COLON that is predominantly confined to the MUCOSA. Its major symptoms include DIARRHEA, rectal BLEEDING, the passage of MUCUS, and ABDOMINAL PAIN.

ADE 9 Cardiac Valvular Disease

UMLS: C0018824 MeSH: D006349 Severity: Moderate
Medical Classification
C14.280.484
Literature References
PMID: 21335463
Definition
Pathological conditions involving any of the various HEART VALVES and the associated structures (PAPILLARY MUSCLES and CHORDAE TENDINEAE).

ADE 10 Blood Clot In Liver Vein

UMLS: C0019154 MeSH: D006502 Severity: Severe
Medical Classification
C06.552.347 C14.907.355.830.925.275
Literature References
PMID: 16762626 PMID: 19293426

ADE 11 Blood (Leukemia)

UMLS: C0023418 MeSH: D007938 Severity: Severe
Medical Classification
C04.557.337
Literature References
PMID: 19636672
Definition
A progressive, malignant disease of the blood-forming organs, characterized by distorted proliferation and development of leukocytes and their precursors in the blood and bone marrow. Leukemias were originally termed acute or chronic based on life expectancy but now are classified according to cellular maturity. Acute leukemias consist of predominately immature cells; chronic leukemias are composed of more mature cells. (From The Merck Manual, 2006)

ADE 12 Acute Myeloblastic Leukemia

UMLS: C0023467 MeSH: D015470 Severity: Critical
Medical Classification
C04.557.337.539.275
Literature References
PMID: 16247455
Definition
Clonal expansion of myeloid blasts in bone marrow, blood, and other tissue. Myeloid leukemias develop from changes in cells that normally produce NEUTROPHILS; BASOPHILS; EOSINOPHILS; and MONOCYTES.

ADE 13 Liver Cirrhosis, Experimental

UMLS: C0023893 MeSH: D008106
Medical Classification
C06.552.630.467 E05.598.500.468
Literature References
PMID: 25380136
Definition
Experimentally induced chronic injuries to the parenchymal cells in the liver to achieve a model for LIVER CIRRHOSIS.

ADE 14 Liver Neoplasms, Experimental

UMLS: C0023904 MeSH: D008114
Medical Classification
C04.588.274.623.460 C04.619.540 C06.301.623.460 C06.552.697.580 E05.598.500.496.750
Literature References
PMID: 28100771
Definition
Experimentally induced tumors of the LIVER.

ADE 15 Mesenteric Vascular Occlusion

UMLS: C0025472 MeSH: D008641 Severity: Critical
Medical Classification
C06.405.469.675 C06.844.550 C14.907.137.534
Literature References
PMID: 20434300
Definition
Obstruction of the flow in the SPLANCHNIC CIRCULATION by ATHEROSCLEROSIS; EMBOLISM; THROMBOSIS; STENOSIS; TRAUMA; and compression or intrinsic pressure from adjacent tumors. Rare causes are drugs, intestinal parasites, and vascular immunoinflammatory diseases such as PERIARTERITIS NODOSA and THROMBOANGIITIS OBLITERANS. (From Juergens et al., Peripheral Vascular Diseases, 5th ed, pp295-6)

ADE 16 Disease;Myeloproliferative

UMLS: C0027022 MeSH: D009196 Severity: Severe
Medical Classification
C15.378.190.636
Literature References
PMID: 22087750 PMID: 29047144 PMID: 35568132
Definition
Conditions which cause proliferation of hemopoietically active tissue or of tissue which has embryonic hemopoietic potential. They all involve dysregulation of multipotent MYELOID PROGENITOR CELLS, most often caused by a mutation in the JAK2 PROTEIN TYROSINE KINASE.

ADE 17 Abnormally Shaped Erythrocytes

UMLS: C0032461 MeSH: D011086 Severity: Moderate
Medical Classification
C15.378.738
Literature References
PMID: 17267906
Definition
An increase in the total red cell mass of the blood. (Dorland, 27th ed)

ADE 18 Erythremia

UMLS: C0032463 MeSH: D011087 Severity: Severe
Medical Classification
C04.588.448.200.500 C15.378.190.250.500 C15.378.190.636.753 C15.378.400.200.500
Literature References
PMID: 15781101 PMID: 15793561 PMID: 15858187 PMID: 16484586 PMID: 17267906... and 6 more references
Definition
A myeloproliferative disorder of unknown etiology, characterized by abnormal proliferation of all hematopoietic bone marrow elements and an absolute increase in red cell mass and total blood volume, associated frequently with splenomegaly, leukocytosis, and thrombocythemia. Hematopoiesis is also reactive in extramedullary sites (liver and spleen). In time myelofibrosis occurs.

ADE 19 Complicated Pregnancy, Nos

UMLS: C0032962 MeSH: D011248 Severity: Moderate
Medical Classification
C13.703
Literature References
PMID: 19636672
Definition
Conditions or pathological processes associated with pregnancy. They can occur during or after pregnancy, and range from minor discomforts to serious diseases that require medical interventions. They include diseases in pregnant females, and pregnancies in females with diseases.

ADE 20 Neoplasm Of Prostate

UMLS: C0033578 MeSH: D011471 Severity: Severe
Medical Classification
C04.588.945.440.770 C12.294.260.750 C12.294.565.625 C12.758.409.750
Literature References
PMID: 17199135
Definition
Tumors or cancer of the PROSTATE.

ADE 21 Essential Thrombocythemia

UMLS: C0040028 MeSH: D013920 Severity: Severe
Medical Classification
C15.378.100.832 C15.378.140.860.800 C15.378.190.636.860.800 C15.378.463.825
Literature References
PMID: 15781101 PMID: 15858187 PMID: 16484586 PMID: 16896569 PMID: 19154659... and 3 more references
Definition
A clinical syndrome characterized by repeated spontaneous hemorrhages and a remarkable increase in the number of circulating platelets.

ADE 22 Blood Clot In Blood Vessel

UMLS: C0040038 MeSH: D013923
Medical Classification
C14.907.355.590
Literature References
PMID: 19636672
Pharmacogenomic InformationPharmGKB
PharmGKB Reference:
PA445848
rs1045642
Effect: Decreased Risk
Decreased Risk:1
Total Variants:1
Definition
Obstruction of a blood vessel (embolism) by a blood clot (THROMBUS) in the blood stream.

ADE 23 Phlebothrombosis

UMLS: C0042487 MeSH: D020246 Severity: Moderate
Medical Classification
C14.907.355.830.925
Literature References
PMID: 20434300
Pharmacogenomic InformationPharmGKB
PharmGKB Reference:
PA446969
rs1799853
Effect: Increased Risk
rs1799963
Effect: Increased Risk
rs2289252
Effect: Increased Risk
rs56392308
Effect: Decreased Risk
Increased Risk:8
Decreased Risk:1
Total Variants:9
Definition
The formation or presence of a blood clot (THROMBUS) within a vein.

ADE 24 Deep Venous Thrombosis

UMLS: C0149871 MeSH: D020246 Severity: Moderate
Medical Classification
C14.907.355.830.925
Literature References
PMID: 20434300

ADE 25 Genetic Predisposition To Disease

UMLS: C0314657 MeSH: D020022
Medical Classification
C23.550.291.687.500 G05.380.355
Literature References
PMID: 29047144

ADE 26 Cancer Of Prostate

UMLS: C0376358 MeSH: D011471 Severity: Critical
Medical Classification
C04.588.945.440.770 C12.294.260.750 C12.294.565.625 C12.758.409.750
Literature References
PMID: 17199135

ADE 27 Nonalcoholic Fatty Liver Disease

UMLS: C0400966 MeSH: D065626 Severity: Severe
Medical Classification
C06.552.241.519
Literature References
PMID: 28100771
Definition
Fatty liver finding without excessive ALCOHOL CONSUMPTION.

ADE 28 Elevated Platelet Count

UMLS: C0836924 MeSH: D013922 Severity: Moderate
Medical Classification
C15.378.140.860 C15.378.190.636.860
Literature References
PMID: 19287382 PMID: 19287384
Definition
Increased numbers of platelets in the peripheral blood. (Dorland, 27th ed)

ADE 29 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: 30053268
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 30 Erythrocytosis

UMLS: C1527405 MeSH: D011086
Medical Classification
C15.378.738
Literature References
PMID: 17267906

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
Medium
Affinity: IC50=4000nM
Reference: PMID: 17178722
#2
Very Low
Affinity: Kd=3700nM
Reference: PMID: 22037378

Drug 2 Valsartan

InChIkey: ACWBQPMHZXGDFX-QFIPXVFZSA-N MF: C24H29N5O3 MW: 435.52 Approved
LogP
4.16
HBA
7
HBD
2
TPSA
112.07 Ų
ATC Classification
C09CA03C09DA03C09DB01... (+6)
Drug Effect Type
reduces reactionenhances reactionenhances phosphorylation
15677497

Drug 3 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
reduces reactiondownregulates expression
34904774

Drug 4 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
Drug Effect Type
reduces reactionenhances phosphorylation
32890875

Drug 5 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

Top 10 Target Binding Affinities (sorted by binding strength)

#1
Active
Very Low
Affinity: Kd=3223nM
Reference: PMID: 29191878

Drug 6 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
Very Low
Affinity: Kd=5500nM
Reference: PMID: 22037378

Drug 7 Mk-1775

InChIkey: BKWJAKQVGHWELA-UHFFFAOYSA-N MF: C27H32N8O2 MW: 500.60 Investigational
LogP
2.96
HBA
9
HBD
2
TPSA
104.34 Ų

Top 10 Target Binding Affinities (sorted by binding strength)

#1
Low
Affinity: Kd=110nM
Reference: PMID: 28792760

Drug 8 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
enhances reactionenhances phosphorylation
17272397

Drug 9 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
Medium
Affinity: Kd=94nM
Reference: PMID: 19654408
#2
Medium
Affinity: Kd=94nM
Reference: PMID: 18183025
#3
Medium
Affinity: Kd=94nM
Reference: PMID: 22037378

Drug 10 Mf63

InChIkey: BVFLHOOKHPFDCT-UHFFFAOYSA-N MF: C23H11ClN4 MW: 378.81
LogP
5.93
HBA
3
HBD
1
TPSA
76.26 Ų

Top 10 Target Binding Affinities (sorted by binding strength)

#1
Medium
Affinity: IC50=100nM
Reference: PMID: 18029174

Drug 11 Tert-butyl hydroperoxide

InChIkey: CIHOLLKRGTVIJN-UHFFFAOYSA-N MF: C4H10O2 MW: 90.12
LogP
1.27
HBA
2
HBD
1
TPSA
29.46 Ų
Drug Effect Type
reduces reactionreduces phosphorylation
29128606

Drug 12 Pazopanib

InChIkey: CUIHSIWYWATEQL-UHFFFAOYSA-N MF: C21H23N7O2S MW: 437.52 Approved
LogP
4.99
HBA
7
HBD
2
TPSA
127.41 Ų
ATC Classification
L01EX03

Top 10 Target Binding Affinities (sorted by binding strength)

#1
Very Low
Affinity: Kd=1700nM
Reference: PMID: 22037378

Drug 13 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
reduces phosphorylation
25250884

Drug 14 Triptolide

InChIkey: DFBIRQPKNDILPW-CIVMWXNOSA-N MF: C20H24O6 MW: 360.40 Investigational
LogP
1.10
HBA
6
HBD
1
TPSA
84.12 Ų
Drug Effect Type
downregulates expressionreduces phosphorylation
38115356

Drug 15 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 reactionenhances phosphorylation
15677497

Drug 16 Coniferaldehyde

InChIkey: DKZBBWMURDFHNE-NSCUHMNNSA-N MF: C10H10O3 MW: 178.18
LogP
1.61
HBA
3
HBD
1
TPSA
46.53 Ų
Drug Effect Type
reduces reactionmodulates cotreatmentenhances phosphorylation
27378624

Drug 17 Peficitinib

InChIkey: DREIJXJRTLTGJC-JQCLMNFQSA-N MF: C18H22N4O2 MW: 326.39 Investigational
LogP
2.79
HBA
5
HBD
4
TPSA
104.03 Ų
ATC Classification
L04AA49

Top 10 Target Binding Affinities (sorted by binding strength)

#1
Inhibitor
Medium
Affinity: IC50=5nM
Reference: PMID: 28117214

Drug 18 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
enhances phosphorylation
32401414

Drug 19 Delphinidin chloride

InChIkey: FFNDMZIBVDSQFI-UHFFFAOYSA-N MF: C15H11ClO7 MW: 338.70
LogP
-0.38
HBA
7
HBD
6
TPSA
134.52 Ų
Drug Effect Type
reduces phosphorylation
33955636

Drug 20 Defactinib

InChIkey: FWLMVFUGMHIOAA-UHFFFAOYSA-N MF: C20H21F3N8O3S MW: 510.49 Investigational
LogP
4.01
HBA
10
HBD
3
TPSA
150.48 Ų

Top 10 Target Binding Affinities (sorted by binding strength)

#1
Medium
Affinity: IC50=28.21nM
Reference: PMID: 34091209
#2
Medium
Affinity: IC50=28nM
Reference: PMID: 34091209

Drug 21 Tozasertib

InChIkey: GCIKSSRWRFVXBI-UHFFFAOYSA-N MF: C23H28N8OS MW: 464.59
LogP
3.65
HBA
8
HBD
3
TPSA
127.37 Ų

Top 10 Target Binding Affinities (sorted by binding strength)

#1
Low
Affinity: Kd=190nM
Reference: PMID: 18183025
#2
Low
Affinity: Kd=190nM
Reference: PMID: 22037378
#3
Low
Affinity: Kd=190nM
Reference: PMID: 19320489

Drug 22 Tarceva

InChIkey: GTTBEUCJPZQMDZ-UHFFFAOYSA-N MF: C22H24ClN3O4 MW: 429.90
LogP
4.28
HBA
6
HBD
2
TPSA
74.73 Ų
Drug Effect Type
reduces phosphorylation
23894143

Drug 23 Naphtho[1,2-b]furan-4,5-dione

InChIkey: HAUHEECDQLXVSA-UHFFFAOYSA-N MF: C12H6O3 MW: 198.17
LogP
2.33
HBA
3
TPSA
47.28 Ų
Drug Effect Type
reduces phosphorylation
20197088

Drug 24 Entrectinib

InChIkey: HAYYBYPASCDWEQ-UHFFFAOYSA-N MF: C31H34F2N6O2 MW: 560.64 Approved
LogP
5.18
HBA
7
HBD
3
TPSA
85.52 Ų
ATC Classification
L01EX14

Top 10 Target Binding Affinities (sorted by binding strength)

#1
Medium
Affinity: IC50=40nM
Reference: PMID: 27003761

Drug 25 Ruxolitinib

InChIkey: HFNKQEVNSGCOJV-OAHLLOKOSA-N MF: C17H18N6 MW: 306.37 Approved
LogP
3.47
HBA
5
HBD
1
TPSA
83.18 Ų
ATC Classification
L01EJ01

Top 10 Target Binding Affinities (sorted by binding strength)

#1
Very High
Affinity: Kd=0.036nM
Reference: PMID: 22037378
#2
Very High
Affinity: Ki=0.1nM
Reference: PMID: 23668484
#3
Very High
Affinity: Ki=0.1nM
Reference: PMID: 22698084
#4
Very High
Affinity: Ki=0.24nM
Reference: PMID: 23061660
#5
Active
High
Affinity: Kd=5nM
Reference: PMID: 29191878
#6
Medium
Affinity: Kd=28nM
Reference: PMID: 30981578
#7
Medium
Affinity: Kd=28.2nM
Reference: PMID: 30981578
#8
Medium
Affinity: EC50=12nM
Reference: PMID: 22698084
#9
Medium
Affinity: EC50=12nM
Reference: PMID: 23668484
#10
Medium
Affinity: EC50=3800nM
Reference: PMID: 33570945
Showing top 10 of 53 total binding affinities
Drug Effect Type
reduces activity
24883332
reduces activity
26300391
modulates cotreatmentreduces phosphorylation
30012499

Drug 26 Nilotinib

InChIkey: HHZIURLSWUIHRB-UHFFFAOYSA-N MF: C28H22F3N7O MW: 529.52 Approved
LogP
6.50
HBA
7
HBD
2
TPSA
97.62 Ų
ATC Classification
L01EA03

Top 10 Target Binding Affinities (sorted by binding strength)

#1
Very Low
Affinity: Ki=8539nM
Reference: PMID: 16492761

Drug 27 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
High
Affinity: Kd=9.8nM
Reference: PMID: 22037378
#2
Medium
Affinity: Kd=11nM
Reference: PMID: 15711537
#3
Medium
Affinity: Kd=11nM
Reference: PMID: 18183025
#4
Medium
Affinity: IC50=0.115nM
Reference: PMID: 29523467
#5
Medium
Affinity: IC50=0.189nM
Reference: PMID: 30384048
#6
Medium
Affinity: IC50=0.31nM
Reference: PMID: 27089211
#7
Medium
Affinity: IC50=0.4nM
Reference: PMID: 27288183
#8
Medium
Affinity: IC50=1.2nM
Reference: PMID: 29523467
#9
Medium
Affinity: IC50=2.3nM
Reference: PMID: 25662701
#10
Medium
Affinity: IC50=2nM
Reference: PMID: 27137359
Showing top 10 of 14 total binding affinities

Drug 28 Pnu-282987

InChIkey: HSEQUIRZHDYOIX-ZOWNYOTGSA-N MF: C14H18Cl2N2O MW: 301.21
LogP
3.29
HBA
3
HBD
2
TPSA
32.34 Ų
Drug Effect Type
reduces reactionenhances activitymodulates reactionmodulates bindingmodulates activityenhances phosphorylationreduces response to substance
21715663

Drug 29 Amlodipine

InChIkey: HTIQEAQVCYTUBX-UHFFFAOYSA-N MF: C20H25ClN2O5 MW: 408.88 Approved
LogP
3.30
HBA
7
HBD
2
TPSA
99.88 Ų
ATC Classification
C07FB07C07FB12C07FB13... (+28)
Drug Effect Type
upregulates expression
18298949

Drug 30 Methylthiouracil

InChIkey: HWGBHCRJGXAGEU-UHFFFAOYSA-N MF: C5H6N2OS MW: 142.18 Experimental
LogP
0.74
HBA
2
HBD
2
TPSA
80.74 Ų
ATC Classification
H03BA01
Drug Effect Type
reduces reactionenhances phosphorylation
26298005

Drug 31 Pacritinib

InChIkey: HWXVIOGONBBTBY-ONEGZZNKSA-N MF: C28H32N4O3 MW: 472.58 Approved
LogP
5.04
HBA
6
HBD
1
TPSA
68.74 Ų
ATC Classification
L01EJ03

Top 10 Target Binding Affinities (sorted by binding strength)

#1
Medium
Affinity: IC50=1nM
Reference: PMID: 27541357
#2
Medium
Affinity: IC50=22nM
Reference: PMID: 31207462
#3
Inhibitor
Medium
Affinity: IC50=23nM
Reference: PMID: 21604762
#4
Medium
Affinity: IC50=23nM
Reference: PMID: 33539089

Drug 32 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 reactionmodulates cotreatmentreduces activitydownregulates expression
23850738

Drug 33 Hy-d0261

InChIkey: ISWQCIVKKSOKNN-UHFFFAOYSA-L MF: C6H4Na2O8S2 MW: 314.20
LogP
1.07
HBA
8
HBD
2
TPSA
171.62 Ų
Drug Effect Type
reduces reactionenhances reactionenhances phosphorylation
15677497

Drug 34 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
High
Affinity: Kd=1.1nM
Reference: PMID: 22037378
#2
Medium
Affinity: IC50=0.75nM
Reference: PMID: 33570945
#3
Medium
Affinity: IC50=3nM
Reference: PMID: 29870256
#4
Medium
Affinity: IC50=3nM
Reference: PMID: 33539089
#5
Inhibitor
Medium
Affinity: IC50=3nM
Reference: 21106455&18394554
#6
Medium
Affinity: IC50=3nM
Reference: PMID: 21106455
#7
Medium
Affinity: IC50=3nM
Reference: PMID: 28280261
#8
Medium
Affinity: IC50=3nM
Reference: PMID: 33356242
Showing top 10 of 22 total binding affinities
Drug Effect Type
reduces activity
26300391

Drug 35 Rotenone

InChIkey: JUVIOZPCNVVQFO-HBGVWJBISA-N MF: C23H22O6 MW: 394.42 Vet_approved
LogP
3.70
HBA
6
TPSA
63.22 Ų
Drug Effect Type
reduces reactionenhances reactionenhances phosphorylation
15677497
reduces reactionenhances activityenhances phosphorylation
15748169
reduces phosphorylation
19635391

Drug 36 Berzosertib

InChIkey: JZCWLJDSIRUGIN-UHFFFAOYSA-N MF: C24H25N5O3S MW: 463.55 Investigational
LogP
6.00
HBA
8
HBD
2
TPSA
132.38 Ų

Top 10 Target Binding Affinities (sorted by binding strength)

#1
Low
Affinity: Ki=150nM
Reference: PMID: 31074988

Drug 37 Thymoquinone

InChIkey: KEQHJBNSCLWCAE-UHFFFAOYSA-N MF: C10H12O2 MW: 164.20 Investigational
LogP
1.67
HBA
2
TPSA
34.14 Ų
Drug Effect Type
reduces reactionreduces phosphorylation
34627931

Drug 38 Potassium dichromate

InChIkey: KMUONIBRACKNSN-UHFFFAOYSA-N MF: Cr2K2O7 MW: 294.18
LogP
-0.78
HBA
7
TPSA
123.63 Ų
Drug Effect Type
downregulates expressionreduces phosphorylation
37146930

Drug 39 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 expressionreduces phosphorylation
39181414

Drug 40 Salinomycin

InChIkey: KQXDHUJYNAXLNZ-XQSDOZFQSA-N MF: C42H70O11 MW: 751.00 Vet_approved
LogP
6.19
HBA
11
HBD
4
TPSA
161.21 Ų
Drug Effect Type
reduces reactionenhances phosphorylation
32822738

Drug 41 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: Kd=10.99nM
Reference: PMID: 30981578
#2
Medium
Affinity: Kd=11nM
Reference: PMID: 30981578
#3
Medium
Affinity: IC50=27nM
Reference: PMID: 30981578
#4
Low
Affinity: Kd=290nM
Reference: PMID: 22037378

Drug 42 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=533.7nM
Reference: PMID: 31843459
#2
Medium
Affinity: IC50=534nM
Reference: PMID: 31843459

Drug 43 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
reduces phosphorylation
23372833
reduces phosphorylation
26911335
reduces phosphorylation
27064016
reduces reactionenhances phosphorylation
38437956

Drug 44 Mercuric chloride

InChIkey: LWJROJCJINYWOX-UHFFFAOYSA-L MF: Cl2Hg MW: 271.50 Experimental
LogP
1.38
ATC Classification
D08AK03
Drug Effect Type
reduces phosphorylation
16896058
reduces phosphorylation
19635391

Drug 45 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
Medium
Affinity: Kd=11nM
Reference: PMID: 22037378

Drug 46 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 phosphorylation
19635391

Drug 47 Glucosamine

InChIkey: MSWZFWKMSRAUBD-IVMDWMLBSA-N MF: C6H13NO5 MW: 179.17 Approved
LogP
-2.55
HBA
6
HBD
5
TPSA
116.17 Ų
ATC Classification
M01AX05
Drug Effect Type
modulates cotreatmentenhances phosphorylation
38437956

Drug 48 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 reactionenhances reactionenhances phosphorylation
29685624

Drug 49 Toosendanin

InChIkey: NAHTXVIXCMUDLF-RFNFAWMESA-N MF: C30H38O11 MW: 574.62
LogP
1.47
HBA
11
HBD
3
TPSA
165.26 Ų
Drug Effect Type
reduces reactionreduces phosphorylation
38460807

Drug 50 Cucurbitacin i

InChIkey: NISPVUDLMHQFRQ-MKIKIEMVSA-N MF: C30H42O7 MW: 514.65
LogP
3.62
HBA
7
HBD
4
TPSA
132.13 Ų
Drug Effect Type
reduces reactionenhances activityenhances phosphorylation
19153190

Drug 51 Beta-caryophyllene

InChIkey: NPNUFJAVOOONJE-GFUGXAQUSA-N MF: C15H24 MW: 204.35
LogP
4.73
Drug Effect Type
reduces reactionenhances phosphorylation
28624443

Drug 52 Leptin (150-167) (human)

InChIkey: NRYBAZVQPHGZNS-ZSOCWYAHSA-N MF: C87H138N22O28S2 MW: 2,004.29
LogP
10.31
HBA
51
HBD
30
TPSA
932.26 Ų

Drug 53 Mitomycin c

InChIkey: NWIBSHFKIJFRCO-WUDYKRTCSA-N MF: C15H18N4O5 MW: 334.33 Approved
LogP
0.02
HBA
9
HBD
3
TPSA
146.89 Ų
ATC Classification
L01DC03
Drug Effect Type
reduces phosphorylation
38642817

Drug 54 Folic acid

InChIkey: OVBPIULPVIDEAO-LBPRGKRZSA-N MF: C19H19N7O6 MW: 441.40 Approved
LogP
1.00
HBA
12
HBD
6
TPSA
213.28 Ų
ATC Classification
B03AE01B03AE02B03BB01... (+2)
Drug Effect Type
reduces reactionenhances reactionenhances phosphorylation
29685624

Drug 55 Gold

InChIkey: PCHJSUWPFVWCPO-UHFFFAOYSA-N MF: Au MW: 196.97 Experimental
LogP
-0.00
Drug Effect Type
modulates cotreatmentreduces phosphorylation
27470402

Drug 56 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

Top 10 Target Binding Affinities (sorted by binding strength)

#1
Medium
Affinity: IC50=169nM
Reference: PMID: 29937980
Drug Effect Type
reduces activity
19878872

Drug 57 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=130nM
Reference: PMID: 22037378
#2
Very Low
Affinity: Kd=7000nM
Reference: PMID: 18183025

Drug 58 Sodium arsenite

InChIkey: PTLRDCMBXHILCL-UHFFFAOYSA-M MF: AsNaO2 MW: 129.91
LogP
-0.62
HBA
2
TPSA
40.13 Ų
Drug Effect Type
reduces reactionenhances activity
15116095
upregulates expressionenhances phosphorylation
28444938
reduces reactionenhances phosphorylation
32890875

Drug 59 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 phosphorylation
29894800
reduces reactionreduces phosphorylation
34627931

Drug 60 Infigratinib

InChIkey: QADPYRIHXKWUSV-UHFFFAOYSA-N MF: C26H31Cl2N7O3 MW: 560.48 Approved
LogP
5.50
HBA
9
HBD
2
TPSA
95.09 Ų
ATC Classification
L01EN03

Top 10 Target Binding Affinities (sorted by binding strength)

#1
Medium
Affinity: IC50=2882nM
Reference: PMID: 21936542

Drug 61 Okadaic acid

InChIkey: QNDVLZJODHBUFM-WFXQOWMNSA-N MF: C44H68O13 MW: 805.00 Experimental
LogP
5.21
HBA
13
HBD
5
TPSA
182.83 Ų
Drug Effect Type
enhances activitymodulates reactionmodulates bindingreduces response to substance
21715663

Drug 62 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
Medium
Affinity: Kd=16nM
Reference: PMID: 22037378
#2
Medium
Affinity: IC50=1505nM
Reference: PMID: 17185414

Drug 63 Arsenic trioxide

InChIkey: QTLQKAJBUDWPIB-UHFFFAOYSA-N MF: As2O3 MW: 197.84
LogP
-0.44
HBD
2
Drug Effect Type
downregulates expression
11721366
reduces reactionenhances phosphorylation
12492118
reduces reactionmodulates reactionreduces phosphorylation
29409467
modulates cotreatmentreduces phosphorylation
30012499
enhances reactiondownregulates expression
36352148

Drug 64 Quercetin

InChIkey: REFJWTPEDVJJIY-UHFFFAOYSA-N MF: C15H10O7 MW: 302.24 Investigational
LogP
1.99
HBA
7
HBD
5
TPSA
131.36 Ų
Drug Effect Type
reduces phosphorylation
24275163
modulates cotreatmentreduces phosphorylation
27470402

Drug 65 Cep-33779

InChIkey: RFZKSQIFOZZIAQ-UHFFFAOYSA-N MF: C24H26N6O2S MW: 462.57
LogP
4.45
HBA
7
HBD
1
TPSA
91.22 Ų

Top 10 Target Binding Affinities (sorted by binding strength)

#1
Inhibitor
Medium
Affinity: IC50=1.8nM
Reference: PMID: 22594690
#2
Medium
Affinity: IC50=1.8nM
Reference: PMID: 22594690
#3
Medium
Affinity: IC50=61nM
Reference: PMID: 22594690
Drug Effect Type
reduces activity
21510883
reduces activity
22594690

Drug 66 Emodin

InChIkey: RHMXXJGYXNZAPX-UHFFFAOYSA-N MF: C15H10O5 MW: 270.24 Investigational
LogP
1.89
HBA
5
HBD
3
TPSA
94.83 Ų
Drug Effect Type
reduces reactionenhances phosphorylationreduces phosphorylation
23848338

Drug 67 Filgotinib

InChIkey: RIJLVEAXPNLDTC-UHFFFAOYSA-N MF: C21H23N5O3S MW: 425.50 Approved
LogP
3.07
HBA
8
HBD
1
TPSA
105.05 Ų
ATC Classification
L04AA45

Top 10 Target Binding Affinities (sorted by binding strength)

#1
Medium
Affinity: IC50=122nM
Reference: PMID: 36512734
#2
Medium
Affinity: IC50=171nM
Reference: PMID: 33428419
#3
Medium
Affinity: IC50=2400nM
Reference: PMID: 33609659
#4
Medium
Affinity: IC50=2400nM
Reference: PMID: 24417533
#5
Inhibitor
Medium
Affinity: IC50=2400nM
Reference: PMID: 24417533
#6
Medium
Affinity: IC50=25nM
Reference: PMID: 26351728
#7
Inhibitor
Medium
Affinity: IC50=28nM
Reference: PMID: 24006460
#8
Medium
Affinity: IC50=28nM
Reference: PMID: 33539089
#9
Medium
Affinity: IC50=3524nM
Reference: PMID: 25369270
Showing top 10 of 32 total binding affinities

Drug 68 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=3300nM
Reference: PMID: 22037378

Drug 69 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

Top 10 Target Binding Affinities (sorted by binding strength)

#1
Medium
Affinity: IC50=10000nM
Reference: PMID: 24900231

Drug 70 Crocin

InChIkey: SEBIKDIMAPSUBY-RTJKDTQDSA-N MF: C44H64O24 MW: 976.96 Investigational
LogP
-5.23
HBA
24
HBD
14
TPSA
391.20 Ų
Drug Effect Type
modulates expressionmodulates phosphorylation
32886819

Drug 71 Atiprimod

InChIkey: SERHTTSLBVGRBY-UHFFFAOYSA-N MF: C22H44N2 MW: 336.60 Investigational
LogP
5.51
HBA
2
TPSA
6.48 Ų
Drug Effect Type
reduces reactionenhances phosphorylation
15705788

Drug 72 Fucoxanthin

InChIkey: SJWWTRQNNRNTPU-ABBNZJFMSA-N MF: C42H58O6 MW: 658.91
LogP
8.69
HBA
6
HBD
2
TPSA
96.36 Ų
Drug Effect Type
reduces phosphorylation
38444163

Drug 73 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
Drug Effect Type
reduces activityreduces response to substance
18606683
reduces reactionenhances activityenhances phosphorylation
19153190
reduces phosphorylation
20197088
reduces reactionmodulates cotreatmentreduces activitydownregulates expression
23850738
reduces reactionenhances activity
24696148
reduces reactionenhances reactionenhances phosphorylation
29685624
reduces reactionenhances phosphorylationreduces phosphorylation
29894800
reduces reactionenhances reactionenhances phosphorylation
37209277

Drug 74 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
enhances reactionenhances phosphorylation
17272397

Drug 75 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
Very Low
Affinity: Kd=1100nM
Reference: PMID: 22037378

Drug 76 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=3.7nM
Reference: PMID: 19654408
#2
High
Affinity: Kd=3.7nM
Reference: PMID: 22037378
#3
Medium
Affinity: IC50=0.9nM
Reference: PMID: 33539089

Drug 77 Tofacitinib

InChIkey: UJLAWZDWDVHWOW-YPMHNXCESA-N MF: C16H20N6O MW: 312.37 Approved
LogP
1.48
HBA
6
HBD
1
TPSA
88.91 Ų
ATC Classification
L04AA29

Top 10 Target Binding Affinities (sorted by binding strength)

#1
Very High
Affinity: Kd=0.58nM
Reference: PMID: 22037378
#2
Very High
Affinity: Ki=0.7nM
Reference: PMID: 22591402
#3
Very High
Affinity: Ki=0.7nM
Reference: PMID: 23668484
#4
Very High
Affinity: Ki=0.7nM
Reference: PMID: 23659214
#5
Very High
Affinity: Ki=0.99nM
Reference: PMID: 22591402
#6
Very High
Affinity: Ki=1nM
Reference: PMID: 33481605
#7
High
Affinity: Kd=1.8nM
Reference: PMID: 19053756
#8
High
Affinity: Kd=5nM
Reference: PMID: 21106455
#9
High
Affinity: Kd=5nM
Reference: PMID: 18183025
#10
Medium
Affinity: EC50=184nM
Reference: PMID: 25262541
Showing top 10 of 94 total binding affinities
Drug Effect Type
reduces reactionenhances phosphorylation
21548952
reduces reactionenhances phosphorylation
21844139
reduces reactionenhances activityenhances phosphorylation
23968543
reduces activity
26300391

Drug 78 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
reduces phosphorylation
22027265

Drug 79 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: IC50=2160nM
Reference: PMID: 23742252
#2
Medium
Affinity: IC50=610nM
Reference: PMID: 23742252

Drug 80 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
downregulates expression
16959222
reduces reactionenhances phosphorylation
34233590
enhances reactiondownregulates expression
36352148

Drug 81 Wp1066

InChIkey: VFUAJMPDXIRPKO-LQELWAHVSA-N MF: C17H14BrN3O MW: 356.22 Investigational
LogP
4.02
HBA
4
HBD
1
TPSA
65.78 Ų
Drug Effect Type
enhances degradationreduces phosphorylation
18056455
reduces phosphorylation
18245540

Drug 82 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 phosphorylation
23313376

Drug 83 Kainic acid

InChIkey: VLSMHEGGTFMBBZ-OOZYFLPDSA-N MF: C10H15NO4 MW: 213.23
LogP
0.65
HBA
5
HBD
3
TPSA
86.63 Ų
Drug Effect Type
reduces reactionenhances reactiondownregulates expression
18711747

Drug 84 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
reduces reactionenhances phosphorylation
17272397
reduces reactionmodulates cotreatmentreduces activitydownregulates expression
23850738

Drug 85 Silicon dioxide

InChIkey: VYPSYNLAJGMNEJ-UHFFFAOYSA-N MF: O2Si MW: 60.08 Approved
LogP
-0.62
HBA
2
TPSA
34.14 Ų
Drug Effect Type
reduces reactionenhances phosphorylation
29894800

Drug 86 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
Low
Affinity: Kd=410nM
Reference: PMID: 19654408
#2
Low
Affinity: Kd=410nM
Reference: PMID: 22037378
#3
Low
Affinity: Kd=410nM
Reference: PMID: 18183025
#4
Low
Affinity: Kd=940nM
Reference: PMID: 15711537

Drug 87 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 reactionenhances reactionenhances phosphorylation
15677497

Drug 88 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 Low
Affinity: Kd=2000nM
Reference: PMID: 15711537

Drug 89 Upadacitinib

InChIkey: WYQFJHHDOKWSHR-MNOVXSKESA-N MF: C17H19F3N6O MW: 380.37 Approved
LogP
3.24
HBA
6
HBD
2
TPSA
78.32 Ų
ATC Classification
L04AA44

Top 10 Target Binding Affinities (sorted by binding strength)

#1
Medium
Affinity: IC50=120nM
Reference: PMID: 29870256
#2
Medium
Affinity: IC50=120nM
Reference: PMID: 34774741
#3
Medium
Affinity: IC50=120nM
Reference: PMID: 31318208
#4
Medium
Affinity: IC50=600nM
Reference: PMID: 30926315
#5
Medium
Affinity: IC50=608nM
Reference: PMID: 29870256
#6
Medium
Affinity: IC50=8nM
Reference: PMID: 29870256

Drug 90 Decitabine

InChIkey: XAUDJQYHKZQPEU-KVQBGUIXSA-N MF: C8H12N4O4 MW: 228.21 Approved
LogP
-1.56
HBA
8
HBD
3
TPSA
123.49 Ų
ATC Classification
L01BC08
Drug Effect Type
downregulates expression
19379557

Drug 91 Lycorine

InChIkey: XGVJWXAYKUHDOO-DANNLKNASA-N MF: C16H17NO4 MW: 287.31
LogP
0.69
HBA
5
HBD
2
TPSA
62.16 Ų
Drug Effect Type
reduces phosphorylation
38925513

Drug 92 Danusertib

InChIkey: XKFTZKGMDDZMJI-HSZRJFAPSA-N MF: C26H30N6O3 MW: 474.55 Investigational
LogP
2.66
HBA
8
HBD
2
TPSA
93.80 Ų

Top 10 Target Binding Affinities (sorted by binding strength)

#1
Active
Low
Affinity: Kd=153nM
Reference: PMID: 29191878

Drug 93 Trichloroethylene

InChIkey: XSTXAVWGXDQKEL-UHFFFAOYSA-N MF: C2HCl3 MW: 131.39 Approved
LogP
2.50
ATC Classification
N01AB05
Drug Effect Type
reduces reactionenhances phosphorylation
34233590

Drug 94 Baricitinib

InChIkey: XUZMWHLSFXCVMG-UHFFFAOYSA-N MF: C16H17N7O2S MW: 371.42 Approved
LogP
2.11
HBA
8
HBD
1
TPSA
128.94 Ų
ATC Classification
L04AA37

Top 10 Target Binding Affinities (sorted by binding strength)

#1
Medium
Affinity: IC50=0.29nM
Reference: PMID: 33570945
#2
Medium
Affinity: IC50=0.8nM
Reference: PMID: 26701356
#3
Medium
Affinity: IC50=290nM
Reference: PMID: 26701356
#4
Medium
Affinity: IC50=470nM
Reference: PMID: 33813153
#5
Medium
Affinity: IC50=5.7nM
Reference: PMID: 33481605
#6
Medium
Affinity: IC50=5.7nM
Reference: PMID: 30926315
#7
Inhibitor
Medium
Affinity: IC50=5.7nM
Reference: PMID: 20363976
#8
Medium
Affinity: IC50=5.7nM
Reference: PMID: 35171586
#9
Medium
Affinity: IC50=5.7nM
Reference: PMID: 33539089
#10
Medium
Affinity: IC50=5.7nM
Reference: PMID: 34270254
Showing top 10 of 22 total binding affinities
Drug Effect Type
reduces reactionenhances activityenhances phosphorylation
23968543
reduces activity
29687421

Drug 95 4-acetylantroquinonol B

InChIkey: XXAVUEUAHANHQA-ZXOJLNOSSA-N MF: C26H38O7 MW: 462.58
LogP
4.66
HBA
7
TPSA
88.13 Ų
Drug Effect Type
downregulates expression
26235807

Drug 96 Cadmium chloride, dihydrate

InChIkey: YKYOUMDCQGMQQO-UHFFFAOYSA-L MF: CdCl2 MW: 183.32
LogP
1.38
Drug Effect Type
reduces phosphorylation
19635391

Drug 97 Nitazoxanide

InChIkey: YQNQNVDNTFHQSW-UHFFFAOYSA-N MF: C12H9N3O5S MW: 307.28 Approved
LogP
2.83
HBA
6
HBD
1
TPSA
142.35 Ų
ATC Classification
P01AX11
Drug Effect Type
reduces phosphorylation
38663798

Drug 98 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
Low
Affinity: Kd=1000nM
Reference: PMID: 22037378
#2
Low
Affinity: Kd=1000nM
Reference: PMID: 18183025

Drug 99 Adenosine triphosphate

InChIkey: ZKHQWZAMYRWXGA-KQYNXXCUSA-N MF: C10H16N5O13P3 MW: 507.18 Investigational
LogP
-1.05
HBA
18
HBD
7
TPSA
308.56 Ų

Top 10 Target Binding Affinities (sorted by binding strength)

#1
Very Low
Affinity: Kd=1300nM
Reference: PMID: 32329617

Drug 100 Microcystin-lr

InChIkey: ZYZCGGRZINLQBL-GWRQVWKTSA-N MF: C49H74N10O12 MW: 995.17
LogP
3.93
HBA
22
HBD
10
TPSA
343.14 Ų
Drug Effect Type
upregulates expressionenhances phosphorylation
36115647

Drug 101 Tubocapsenolide a

InChIkey: ZZCMFFGGLCGPHY-RODDKVAYSA-N MF: C28H36O6 MW: 468.58
LogP
3.42
HBA
6
HBD
2
TPSA
96.36 Ų
Drug Effect Type
reduces reactiondownregulates expressionreduces phosphorylation
35024182