Found 41 hits Enz. Inhib. hit(s) with all data for entry = 50007061 Target/Host
(Institution) | Ligand | Target/Host
Links | Ligand
Links | Trg + Lig
Links | Ki
nM | ΔG°
kJ/mole | IC50
nM | Kd
nM | EC50/IC50
nM | koff
s-1 | kon
M-1s-1 | pH | Temp
°C |
|---|
Tyrosine-protein kinase JAK2
(Homo sapiens (Human)) | BDBM50505817
(CHEMBL4447631)Show SMILES CC(C)n1cc(cn1)-c1nc(Nc2ccc(N3CCC(CC3)N(C)CCO)c(F)c2)ncc1C Show InChI InChI=1S/C25H34FN7O/c1-17(2)33-16-19(15-28-33)24-18(3)14-27-25(30-24)29-20-5-6-23(22(26)13-20)32-9-7-21(8-10-32)31(4)11-12-34/h5-6,13-17,21,34H,7-12H2,1-4H3,(H,27,29,30) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| Purchase
MCE
PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| n/a | n/a | 0.700 | n/a | n/a | n/a | n/a | n/a | n/a |
West China Hospital of Sichuan University
Curated by ChEMBL
| Assay Description
Inhibition of human JAK2 (808 to end residues) using KTFCGTPEYLAP as substrate after 40 mins in presence of [gamma33P]-ATP by scintillation counting ... |
J Med Chem 62: 10305-10320 (2019)
Article DOI: 10.1021/acs.jmedchem.9b01348
BindingDB Entry DOI: 10.7270/Q25X2D7B |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Tyrosine-protein kinase JAK2
(Homo sapiens (Human)) | BDBM50505819
(CHEMBL4560698)Show SMILES CC(C)n1cc(cn1)-c1nc(Nc2ccc(N3CCC(CC3)N(C)CCCO)c(F)c2)ncc1C Show InChI InChI=1S/C26H36FN7O/c1-18(2)34-17-20(16-29-34)25-19(3)15-28-26(31-25)30-21-6-7-24(23(27)14-21)33-11-8-22(9-12-33)32(4)10-5-13-35/h6-7,14-18,22,35H,5,8-13H2,1-4H3,(H,28,30,31) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | n/a |
West China Hospital of Sichuan University
Curated by ChEMBL
| Assay Description
Inhibition of human JAK2 (808 to end residues) using KTFCGTPEYLAP as substrate after 40 mins in presence of [gamma33P]-ATP by scintillation counting ... |
J Med Chem 62: 10305-10320 (2019)
Article DOI: 10.1021/acs.jmedchem.9b01348
BindingDB Entry DOI: 10.7270/Q25X2D7B |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase JAK2
(Homo sapiens (Human)) | BDBM50505820
(CHEMBL4436572)Show SMILES CCCCN(C)C1CCN(CC1)c1ccc(Nc2ncc(C)c(n2)-c2cnn(c2)C(C)C)cc1F Show InChI InChI=1S/C27H38FN7/c1-6-7-12-33(5)23-10-13-34(14-11-23)25-9-8-22(15-24(25)28)31-27-29-16-20(4)26(32-27)21-17-30-35(18-21)19(2)3/h8-9,15-19,23H,6-7,10-14H2,1-5H3,(H,29,31,32) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
West China Hospital of Sichuan University
Curated by ChEMBL
| Assay Description
Inhibition of human JAK2 (808 to end residues) using KTFCGTPEYLAP as substrate after 40 mins in presence of [gamma33P]-ATP by scintillation counting ... |
J Med Chem 62: 10305-10320 (2019)
Article DOI: 10.1021/acs.jmedchem.9b01348
BindingDB Entry DOI: 10.7270/Q25X2D7B |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase JAK2
(Homo sapiens (Human)) | BDBM50505818
(CHEMBL4461809)Show SMILES CC(C)n1cc(cn1)-c1nc(Nc2ccc(N3CCC(CC3)N(C)CCN3CCN(C)CC3)c(F)c2)ncc1C Show InChI InChI=1S/C30H44FN9/c1-22(2)40-21-24(20-33-40)29-23(3)19-32-30(35-29)34-25-6-7-28(27(31)18-25)39-10-8-26(9-11-39)37(5)14-17-38-15-12-36(4)13-16-38/h6-7,18-22,26H,8-17H2,1-5H3,(H,32,34,35) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 3 | n/a | n/a | n/a | n/a | n/a | n/a |
West China Hospital of Sichuan University
Curated by ChEMBL
| Assay Description
Inhibition of human JAK2 (808 to end residues) using KTFCGTPEYLAP as substrate after 40 mins in presence of [gamma33P]-ATP by scintillation counting ... |
J Med Chem 62: 10305-10320 (2019)
Article DOI: 10.1021/acs.jmedchem.9b01348
BindingDB Entry DOI: 10.7270/Q25X2D7B |
More data for this
Ligand-Target Pair | |
Receptor-type tyrosine-protein kinase FLT3
(Homo sapiens (Human)) | BDBM50505817
(CHEMBL4447631)Show SMILES CC(C)n1cc(cn1)-c1nc(Nc2ccc(N3CCC(CC3)N(C)CCO)c(F)c2)ncc1C Show InChI InChI=1S/C25H34FN7O/c1-17(2)33-16-19(15-28-33)24-18(3)14-27-25(30-24)29-20-5-6-23(22(26)13-20)32-9-7-21(8-10-32)31(4)11-12-34/h5-6,13-17,21,34H,7-12H2,1-4H3,(H,27,29,30) | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
PDB
UniChem
| Article
PubMed
| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
West China Hospital of Sichuan University
Curated by ChEMBL
| Assay Description
Inhibition of human FLT3 (564 to end residues) using EAIYAAPFAKKK as substrate after 40 mins in presence of [gamma33P]-ATP by scintillation counting ... |
J Med Chem 62: 10305-10320 (2019)
Article DOI: 10.1021/acs.jmedchem.9b01348
BindingDB Entry DOI: 10.7270/Q25X2D7B |
More data for this
Ligand-Target Pair | |
Receptor-type tyrosine-protein kinase FLT3
(Homo sapiens (Human)) | BDBM50505817
(CHEMBL4447631)Show SMILES CC(C)n1cc(cn1)-c1nc(Nc2ccc(N3CCC(CC3)N(C)CCO)c(F)c2)ncc1C Show InChI InChI=1S/C25H34FN7O/c1-17(2)33-16-19(15-28-33)24-18(3)14-27-25(30-24)29-20-5-6-23(22(26)13-20)32-9-7-21(8-10-32)31(4)11-12-34/h5-6,13-17,21,34H,7-12H2,1-4H3,(H,27,29,30) | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
PDB
UniChem
| Article
PubMed
| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
West China Hospital of Sichuan University
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human FLT3 D835Y mutant (564 to end residues) using EAIYAAPFAKKK as substrate incubated for 40 mins in presence of [gamma33... |
J Med Chem 62: 10305-10320 (2019)
Article DOI: 10.1021/acs.jmedchem.9b01348
BindingDB Entry DOI: 10.7270/Q25X2D7B |
More data for this
Ligand-Target Pair | |
Vascular endothelial growth factor receptor 3
(Homo sapiens (Human)) | BDBM50505817
(CHEMBL4447631)Show SMILES CC(C)n1cc(cn1)-c1nc(Nc2ccc(N3CCC(CC3)N(C)CCO)c(F)c2)ncc1C Show InChI InChI=1S/C25H34FN7O/c1-17(2)33-16-19(15-28-33)24-18(3)14-27-25(30-24)29-20-5-6-23(22(26)13-20)32-9-7-21(8-10-32)31(4)11-12-34/h5-6,13-17,21,34H,7-12H2,1-4H3,(H,27,29,30) | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
PDB
UniChem
| Article
PubMed
| n/a | n/a | 8 | n/a | n/a | n/a | n/a | n/a | n/a |
West China Hospital of Sichuan University
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human FLT4 (800 to 1297 residues) using poly(Glu:Tyr) as substrate incubated for 30 mins in presence of [gamma33P]-ATP by s... |
J Med Chem 62: 10305-10320 (2019)
Article DOI: 10.1021/acs.jmedchem.9b01348
BindingDB Entry DOI: 10.7270/Q25X2D7B |
More data for this
Ligand-Target Pair | |
Receptor-type tyrosine-protein kinase FLT3
(Homo sapiens (Human)) | BDBM50505819
(CHEMBL4560698)Show SMILES CC(C)n1cc(cn1)-c1nc(Nc2ccc(N3CCC(CC3)N(C)CCCO)c(F)c2)ncc1C Show InChI InChI=1S/C26H36FN7O/c1-18(2)34-17-20(16-29-34)25-19(3)15-28-26(31-25)30-21-6-7-24(23(27)14-21)33-11-8-22(9-12-33)32(4)10-5-13-35/h6-7,14-18,22,35H,5,8-13H2,1-4H3,(H,28,30,31) | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 9 | n/a | n/a | n/a | n/a | n/a | n/a |
West China Hospital of Sichuan University
Curated by ChEMBL
| Assay Description
Inhibition of human FLT3 (564 to end residues) using EAIYAAPFAKKK as substrate after 40 mins in presence of [gamma33P]-ATP by scintillation counting ... |
J Med Chem 62: 10305-10320 (2019)
Article DOI: 10.1021/acs.jmedchem.9b01348
BindingDB Entry DOI: 10.7270/Q25X2D7B |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase JAK2
(Homo sapiens (Human)) | BDBM50505817
(CHEMBL4447631)Show SMILES CC(C)n1cc(cn1)-c1nc(Nc2ccc(N3CCC(CC3)N(C)CCO)c(F)c2)ncc1C Show InChI InChI=1S/C25H34FN7O/c1-17(2)33-16-19(15-28-33)24-18(3)14-27-25(30-24)29-20-5-6-23(22(26)13-20)32-9-7-21(8-10-32)31(4)11-12-34/h5-6,13-17,21,34H,7-12H2,1-4H3,(H,27,29,30) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| n/a | n/a | 10 | n/a | n/a | n/a | n/a | n/a | n/a |
West China Hospital of Sichuan University
Curated by ChEMBL
| Assay Description
Inhibition of JAK2 in human PBMC cells assessed as reduction in GM-CSF-induced STAT5 phosphorylation by flow cytometry |
J Med Chem 62: 10305-10320 (2019)
Article DOI: 10.1021/acs.jmedchem.9b01348
BindingDB Entry DOI: 10.7270/Q25X2D7B |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Receptor-type tyrosine-protein kinase FLT3
(Homo sapiens (Human)) | BDBM50505818
(CHEMBL4461809)Show SMILES CC(C)n1cc(cn1)-c1nc(Nc2ccc(N3CCC(CC3)N(C)CCN3CCN(C)CC3)c(F)c2)ncc1C Show InChI InChI=1S/C30H44FN9/c1-22(2)40-21-24(20-33-40)29-23(3)19-32-30(35-29)34-25-6-7-28(27(31)18-25)39-10-8-26(9-11-39)37(5)14-17-38-15-12-36(4)13-16-38/h6-7,18-22,26H,8-17H2,1-5H3,(H,32,34,35) | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 11 | n/a | n/a | n/a | n/a | n/a | n/a |
West China Hospital of Sichuan University
Curated by ChEMBL
| Assay Description
Inhibition of human FLT3 (564 to end residues) using EAIYAAPFAKKK as substrate after 40 mins in presence of [gamma33P]-ATP by scintillation counting ... |
J Med Chem 62: 10305-10320 (2019)
Article DOI: 10.1021/acs.jmedchem.9b01348
BindingDB Entry DOI: 10.7270/Q25X2D7B |
More data for this
Ligand-Target Pair | |
Receptor-type tyrosine-protein kinase FLT3
(Homo sapiens (Human)) | BDBM50505820
(CHEMBL4436572)Show SMILES CCCCN(C)C1CCN(CC1)c1ccc(Nc2ncc(C)c(n2)-c2cnn(c2)C(C)C)cc1F Show InChI InChI=1S/C27H38FN7/c1-6-7-12-33(5)23-10-13-34(14-11-23)25-9-8-22(15-24(25)28)31-27-29-16-20(4)26(32-27)21-17-30-35(18-21)19(2)3/h8-9,15-19,23H,6-7,10-14H2,1-5H3,(H,29,31,32) | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 15 | n/a | n/a | n/a | n/a | n/a | n/a |
West China Hospital of Sichuan University
Curated by ChEMBL
| Assay Description
Inhibition of human FLT3 (564 to end residues) using EAIYAAPFAKKK as substrate after 40 mins in presence of [gamma33P]-ATP by scintillation counting ... |
J Med Chem 62: 10305-10320 (2019)
Article DOI: 10.1021/acs.jmedchem.9b01348
BindingDB Entry DOI: 10.7270/Q25X2D7B |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase Lyn
(Homo sapiens (Human)) | BDBM50505817
(CHEMBL4447631)Show SMILES CC(C)n1cc(cn1)-c1nc(Nc2ccc(N3CCC(CC3)N(C)CCO)c(F)c2)ncc1C Show InChI InChI=1S/C25H34FN7O/c1-17(2)33-16-19(15-28-33)24-18(3)14-27-25(30-24)29-20-5-6-23(22(26)13-20)32-9-7-21(8-10-32)31(4)11-12-34/h5-6,13-17,21,34H,7-12H2,1-4H3,(H,27,29,30) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
PDB
UniChem
| Article
PubMed
| n/a | n/a | 17 | n/a | n/a | n/a | n/a | n/a | n/a |
West China Hospital of Sichuan University
Curated by ChEMBL
| Assay Description
Inhibition of recombinant full length human LYN using poly(Glu, Tyr) 4:1 as substrate incubated for 40 mins in presence of [gamma33P]-ATP by scintill... |
J Med Chem 62: 10305-10320 (2019)
Article DOI: 10.1021/acs.jmedchem.9b01348
BindingDB Entry DOI: 10.7270/Q25X2D7B |
More data for this
Ligand-Target Pair | |
Cyclin-dependent kinase 4/G1/S-specific cyclin-D3
(Homo sapiens (Human)) | BDBM50505817
(CHEMBL4447631)Show SMILES CC(C)n1cc(cn1)-c1nc(Nc2ccc(N3CCC(CC3)N(C)CCO)c(F)c2)ncc1C Show InChI InChI=1S/C25H34FN7O/c1-17(2)33-16-19(15-28-33)24-18(3)14-27-25(30-24)29-20-5-6-23(22(26)13-20)32-9-7-21(8-10-32)31(4)11-12-34/h5-6,13-17,21,34H,7-12H2,1-4H3,(H,27,29,30) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
PDB
UniChem
| Article
PubMed
| n/a | n/a | 18 | n/a | n/a | n/a | n/a | n/a | n/a |
West China Hospital of Sichuan University
Curated by ChEMBL
| Assay Description
Inhibition of recombinant full length human CDK4/CyclinD3 using Rb fragment as substrate incubated for 30 mins in presence of [gamma33P]-ATP by scint... |
J Med Chem 62: 10305-10320 (2019)
Article DOI: 10.1021/acs.jmedchem.9b01348
BindingDB Entry DOI: 10.7270/Q25X2D7B |
More data for this
Ligand-Target Pair | |
Vascular endothelial growth factor receptor 1
(Homo sapiens (Human)) | BDBM50505817
(CHEMBL4447631)Show SMILES CC(C)n1cc(cn1)-c1nc(Nc2ccc(N3CCC(CC3)N(C)CCO)c(F)c2)ncc1C Show InChI InChI=1S/C25H34FN7O/c1-17(2)33-16-19(15-28-33)24-18(3)14-27-25(30-24)29-20-5-6-23(22(26)13-20)32-9-7-21(8-10-32)31(4)11-12-34/h5-6,13-17,21,34H,7-12H2,1-4H3,(H,27,29,30) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
PDB
UniChem
| Article
PubMed
| n/a | n/a | 22 | n/a | n/a | n/a | n/a | n/a | n/a |
West China Hospital of Sichuan University
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human FLT1 (783 to end residues) using KKKSPGEYVNIEF as substrate incubated for 40 mins in presence of [gamma33P]-ATP by sc... |
J Med Chem 62: 10305-10320 (2019)
Article DOI: 10.1021/acs.jmedchem.9b01348
BindingDB Entry DOI: 10.7270/Q25X2D7B |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase JAK3
(Homo sapiens (Human)) | BDBM50505819
(CHEMBL4560698)Show SMILES CC(C)n1cc(cn1)-c1nc(Nc2ccc(N3CCC(CC3)N(C)CCCO)c(F)c2)ncc1C Show InChI InChI=1S/C26H36FN7O/c1-18(2)34-17-20(16-29-34)25-19(3)15-28-26(31-25)30-21-6-7-24(23(27)14-21)33-11-8-22(9-12-33)32(4)10-5-13-35/h6-7,14-18,22,35H,5,8-13H2,1-4H3,(H,28,30,31) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 23 | n/a | n/a | n/a | n/a | n/a | n/a |
West China Hospital of Sichuan University
Curated by ChEMBL
| Assay Description
Inhibition of human JAK3 (781 to end residues) using GGEEEEYFELVKK as substrate after 40 mins in presence of [gamma33P]-ATP by scintillation counting... |
J Med Chem 62: 10305-10320 (2019)
Article DOI: 10.1021/acs.jmedchem.9b01348
BindingDB Entry DOI: 10.7270/Q25X2D7B |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase JAK1
(Homo sapiens (Human)) | BDBM50505817
(CHEMBL4447631)Show SMILES CC(C)n1cc(cn1)-c1nc(Nc2ccc(N3CCC(CC3)N(C)CCO)c(F)c2)ncc1C Show InChI InChI=1S/C25H34FN7O/c1-17(2)33-16-19(15-28-33)24-18(3)14-27-25(30-24)29-20-5-6-23(22(26)13-20)32-9-7-21(8-10-32)31(4)11-12-34/h5-6,13-17,21,34H,7-12H2,1-4H3,(H,27,29,30) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
PDB
UniChem
| Article
PubMed
| n/a | n/a | 26 | n/a | n/a | n/a | n/a | n/a | n/a |
West China Hospital of Sichuan University
Curated by ChEMBL
| Assay Description
Inhibition of human JAK1 (866 to end residues) GEEPLYWSFPAKK as substrate after 40 mins in presence of [gamma33P]-ATP by scintillation counting based... |
J Med Chem 62: 10305-10320 (2019)
Article DOI: 10.1021/acs.jmedchem.9b01348
BindingDB Entry DOI: 10.7270/Q25X2D7B |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase Lck
(Homo sapiens (Human)) | BDBM50505817
(CHEMBL4447631)Show SMILES CC(C)n1cc(cn1)-c1nc(Nc2ccc(N3CCC(CC3)N(C)CCO)c(F)c2)ncc1C Show InChI InChI=1S/C25H34FN7O/c1-17(2)33-16-19(15-28-33)24-18(3)14-27-25(30-24)29-20-5-6-23(22(26)13-20)32-9-7-21(8-10-32)31(4)11-12-34/h5-6,13-17,21,34H,7-12H2,1-4H3,(H,27,29,30) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
PDB
UniChem
| Article
PubMed
| n/a | n/a | 27 | n/a | n/a | n/a | n/a | n/a | n/a |
West China Hospital of Sichuan University
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human full length human LCK using KVEKIGEGTYGVV as substrate incubated for 40 mins in presence of [gamma33P]-ATP by scintil... |
J Med Chem 62: 10305-10320 (2019)
Article DOI: 10.1021/acs.jmedchem.9b01348
BindingDB Entry DOI: 10.7270/Q25X2D7B |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase JAK3
(Homo sapiens (Human)) | BDBM50505820
(CHEMBL4436572)Show SMILES CCCCN(C)C1CCN(CC1)c1ccc(Nc2ncc(C)c(n2)-c2cnn(c2)C(C)C)cc1F Show InChI InChI=1S/C27H38FN7/c1-6-7-12-33(5)23-10-13-34(14-11-23)25-9-8-22(15-24(25)28)31-27-29-16-20(4)26(32-27)21-17-30-35(18-21)19(2)3/h8-9,15-19,23H,6-7,10-14H2,1-5H3,(H,29,31,32) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 39 | n/a | n/a | n/a | n/a | n/a | n/a |
West China Hospital of Sichuan University
Curated by ChEMBL
| Assay Description
Inhibition of human JAK3 (781 to end residues) using GGEEEEYFELVKK as substrate after 40 mins in presence of [gamma33P]-ATP by scintillation counting... |
J Med Chem 62: 10305-10320 (2019)
Article DOI: 10.1021/acs.jmedchem.9b01348
BindingDB Entry DOI: 10.7270/Q25X2D7B |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase JAK3
(Homo sapiens (Human)) | BDBM50505817
(CHEMBL4447631)Show SMILES CC(C)n1cc(cn1)-c1nc(Nc2ccc(N3CCC(CC3)N(C)CCO)c(F)c2)ncc1C Show InChI InChI=1S/C25H34FN7O/c1-17(2)33-16-19(15-28-33)24-18(3)14-27-25(30-24)29-20-5-6-23(22(26)13-20)32-9-7-21(8-10-32)31(4)11-12-34/h5-6,13-17,21,34H,7-12H2,1-4H3,(H,27,29,30) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
PDB
UniChem
| Article
PubMed
| n/a | n/a | 39 | n/a | n/a | n/a | n/a | n/a | n/a |
West China Hospital of Sichuan University
Curated by ChEMBL
| Assay Description
Inhibition of human JAK3 (781 to end residues) using GGEEEEYFELVKK as substrate after 40 mins in presence of [gamma33P]-ATP by scintillation counting... |
J Med Chem 62: 10305-10320 (2019)
Article DOI: 10.1021/acs.jmedchem.9b01348
BindingDB Entry DOI: 10.7270/Q25X2D7B |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase JAK1
(Homo sapiens (Human)) | BDBM50505819
(CHEMBL4560698)Show SMILES CC(C)n1cc(cn1)-c1nc(Nc2ccc(N3CCC(CC3)N(C)CCCO)c(F)c2)ncc1C Show InChI InChI=1S/C26H36FN7O/c1-18(2)34-17-20(16-29-34)25-19(3)15-28-26(31-25)30-21-6-7-24(23(27)14-21)33-11-8-22(9-12-33)32(4)10-5-13-35/h6-7,14-18,22,35H,5,8-13H2,1-4H3,(H,28,30,31) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 47 | n/a | n/a | n/a | n/a | n/a | n/a |
West China Hospital of Sichuan University
Curated by ChEMBL
| Assay Description
Inhibition of human JAK1 (866 to end residues) GEEPLYWSFPAKK as substrate after 40 mins in presence of [gamma33P]-ATP by scintillation counting based... |
J Med Chem 62: 10305-10320 (2019)
Article DOI: 10.1021/acs.jmedchem.9b01348
BindingDB Entry DOI: 10.7270/Q25X2D7B |
More data for this
Ligand-Target Pair | |
Cyclin-dependent kinase 6/G1/S-specific cyclin-D3
(Homo sapiens (Human)) | BDBM50505817
(CHEMBL4447631)Show SMILES CC(C)n1cc(cn1)-c1nc(Nc2ccc(N3CCC(CC3)N(C)CCO)c(F)c2)ncc1C Show InChI InChI=1S/C25H34FN7O/c1-17(2)33-16-19(15-28-33)24-18(3)14-27-25(30-24)29-20-5-6-23(22(26)13-20)32-9-7-21(8-10-32)31(4)11-12-34/h5-6,13-17,21,34H,7-12H2,1-4H3,(H,27,29,30) | PDB
UniProtKB/SwissProt
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
PDB
UniChem
| Article
PubMed
| n/a | n/a | 66 | n/a | n/a | n/a | n/a | n/a | n/a |
West China Hospital of Sichuan University
Curated by ChEMBL
| Assay Description
Inhibition of recombinant full length human CDK6/CyclinD3 using histone H1 as substrate incubated for 30 mins in presence of [gamma33P]-ATP by scinti... |
J Med Chem 62: 10305-10320 (2019)
Article DOI: 10.1021/acs.jmedchem.9b01348
BindingDB Entry DOI: 10.7270/Q25X2D7B |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase JAK1
(Homo sapiens (Human)) | BDBM50505820
(CHEMBL4436572)Show SMILES CCCCN(C)C1CCN(CC1)c1ccc(Nc2ncc(C)c(n2)-c2cnn(c2)C(C)C)cc1F Show InChI InChI=1S/C27H38FN7/c1-6-7-12-33(5)23-10-13-34(14-11-23)25-9-8-22(15-24(25)28)31-27-29-16-20(4)26(32-27)21-17-30-35(18-21)19(2)3/h8-9,15-19,23H,6-7,10-14H2,1-5H3,(H,29,31,32) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 76 | n/a | n/a | n/a | n/a | n/a | n/a |
West China Hospital of Sichuan University
Curated by ChEMBL
| Assay Description
Inhibition of human JAK1 (866 to end residues) GEEPLYWSFPAKK as substrate after 40 mins in presence of [gamma33P]-ATP by scintillation counting based... |
J Med Chem 62: 10305-10320 (2019)
Article DOI: 10.1021/acs.jmedchem.9b01348
BindingDB Entry DOI: 10.7270/Q25X2D7B |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase JAK1
(Homo sapiens (Human)) | BDBM50505817
(CHEMBL4447631)Show SMILES CC(C)n1cc(cn1)-c1nc(Nc2ccc(N3CCC(CC3)N(C)CCO)c(F)c2)ncc1C Show InChI InChI=1S/C25H34FN7O/c1-17(2)33-16-19(15-28-33)24-18(3)14-27-25(30-24)29-20-5-6-23(22(26)13-20)32-9-7-21(8-10-32)31(4)11-12-34/h5-6,13-17,21,34H,7-12H2,1-4H3,(H,27,29,30) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
PDB
UniChem
| Article
PubMed
| n/a | n/a | 94 | n/a | n/a | n/a | n/a | n/a | n/a |
West China Hospital of Sichuan University
Curated by ChEMBL
| Assay Description
Inhibition of JAK1 in human PBMC cells assessed as reduction in IL-6-induced STAT3 phosphorylation by flow cytometry |
J Med Chem 62: 10305-10320 (2019)
Article DOI: 10.1021/acs.jmedchem.9b01348
BindingDB Entry DOI: 10.7270/Q25X2D7B |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase JAK3
(Homo sapiens (Human)) | BDBM50505818
(CHEMBL4461809)Show SMILES CC(C)n1cc(cn1)-c1nc(Nc2ccc(N3CCC(CC3)N(C)CCN3CCN(C)CC3)c(F)c2)ncc1C Show InChI InChI=1S/C30H44FN9/c1-22(2)40-21-24(20-33-40)29-23(3)19-32-30(35-29)34-25-6-7-28(27(31)18-25)39-10-8-26(9-11-39)37(5)14-17-38-15-12-36(4)13-16-38/h6-7,18-22,26H,8-17H2,1-5H3,(H,32,34,35) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 103 | n/a | n/a | n/a | n/a | n/a | n/a |
West China Hospital of Sichuan University
Curated by ChEMBL
| Assay Description
Inhibition of human JAK3 (781 to end residues) using GGEEEEYFELVKK as substrate after 40 mins in presence of [gamma33P]-ATP by scintillation counting... |
J Med Chem 62: 10305-10320 (2019)
Article DOI: 10.1021/acs.jmedchem.9b01348
BindingDB Entry DOI: 10.7270/Q25X2D7B |
More data for this
Ligand-Target Pair | |
JAK3/JAK1
(Homo sapiens (Human)) | BDBM50505817
(CHEMBL4447631)Show SMILES CC(C)n1cc(cn1)-c1nc(Nc2ccc(N3CCC(CC3)N(C)CCO)c(F)c2)ncc1C Show InChI InChI=1S/C25H34FN7O/c1-17(2)33-16-19(15-28-33)24-18(3)14-27-25(30-24)29-20-5-6-23(22(26)13-20)32-9-7-21(8-10-32)31(4)11-12-34/h5-6,13-17,21,34H,7-12H2,1-4H3,(H,27,29,30) | PDB
UniProtKB/SwissProt
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
PDB
UniChem
| Article
PubMed
| n/a | n/a | 112 | n/a | n/a | n/a | n/a | n/a | n/a |
West China Hospital of Sichuan University
Curated by ChEMBL
| Assay Description
Inhibition of JAK1/JAK3 in human PBMC cells assessed as reduction in IL-2-induced STAT5 phosphorylation by flow cytometry |
J Med Chem 62: 10305-10320 (2019)
Article DOI: 10.1021/acs.jmedchem.9b01348
BindingDB Entry DOI: 10.7270/Q25X2D7B |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase JAK1
(Homo sapiens (Human)) | BDBM50505818
(CHEMBL4461809)Show SMILES CC(C)n1cc(cn1)-c1nc(Nc2ccc(N3CCC(CC3)N(C)CCN3CCN(C)CC3)c(F)c2)ncc1C Show InChI InChI=1S/C30H44FN9/c1-22(2)40-21-24(20-33-40)29-23(3)19-32-30(35-29)34-25-6-7-28(27(31)18-25)39-10-8-26(9-11-39)37(5)14-17-38-15-12-36(4)13-16-38/h6-7,18-22,26H,8-17H2,1-5H3,(H,32,34,35) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 121 | n/a | n/a | n/a | n/a | n/a | n/a |
West China Hospital of Sichuan University
Curated by ChEMBL
| Assay Description
Inhibition of human JAK1 (866 to end residues) GEEPLYWSFPAKK as substrate after 40 mins in presence of [gamma33P]-ATP by scintillation counting based... |
J Med Chem 62: 10305-10320 (2019)
Article DOI: 10.1021/acs.jmedchem.9b01348
BindingDB Entry DOI: 10.7270/Q25X2D7B |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase JAK2
(Mus musculus) | BDBM50505817
(CHEMBL4447631)Show SMILES CC(C)n1cc(cn1)-c1nc(Nc2ccc(N3CCC(CC3)N(C)CCO)c(F)c2)ncc1C Show InChI InChI=1S/C25H34FN7O/c1-17(2)33-16-19(15-28-33)24-18(3)14-27-25(30-24)29-20-5-6-23(22(26)13-20)32-9-7-21(8-10-32)31(4)11-12-34/h5-6,13-17,21,34H,7-12H2,1-4H3,(H,27,29,30) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| n/a | n/a | 145 | n/a | n/a | n/a | n/a | n/a | n/a |
West China Hospital of Sichuan University
Curated by ChEMBL
| Assay Description
Inhibition of JAK2 V617F mutant in BAF3 cells assessed as reduction in cell growth measured after 72 hrs by MTT assay |
J Med Chem 62: 10305-10320 (2019)
Article DOI: 10.1021/acs.jmedchem.9b01348
BindingDB Entry DOI: 10.7270/Q25X2D7B |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Tyrosine-protein kinase JAK2
(Homo sapiens (Human)) | BDBM50505817
(CHEMBL4447631)Show SMILES CC(C)n1cc(cn1)-c1nc(Nc2ccc(N3CCC(CC3)N(C)CCO)c(F)c2)ncc1C Show InChI InChI=1S/C25H34FN7O/c1-17(2)33-16-19(15-28-33)24-18(3)14-27-25(30-24)29-20-5-6-23(22(26)13-20)32-9-7-21(8-10-32)31(4)11-12-34/h5-6,13-17,21,34H,7-12H2,1-4H3,(H,27,29,30) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| n/a | n/a | 270 | n/a | n/a | n/a | n/a | n/a | n/a |
West China Hospital of Sichuan University
Curated by ChEMBL
| Assay Description
Inhibition of JAK2 in human TF-1 cells assessed as reduction in IL-3-induced STAT5 phosphorylation by flow cytometry |
J Med Chem 62: 10305-10320 (2019)
Article DOI: 10.1021/acs.jmedchem.9b01348
BindingDB Entry DOI: 10.7270/Q25X2D7B |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
JAK3/JAK1
(Homo sapiens (Human)) | BDBM50505817
(CHEMBL4447631)Show SMILES CC(C)n1cc(cn1)-c1nc(Nc2ccc(N3CCC(CC3)N(C)CCO)c(F)c2)ncc1C Show InChI InChI=1S/C25H34FN7O/c1-17(2)33-16-19(15-28-33)24-18(3)14-27-25(30-24)29-20-5-6-23(22(26)13-20)32-9-7-21(8-10-32)31(4)11-12-34/h5-6,13-17,21,34H,7-12H2,1-4H3,(H,27,29,30) | PDB
UniProtKB/SwissProt
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
PDB
UniChem
| Article
PubMed
| n/a | n/a | 578 | n/a | n/a | n/a | n/a | n/a | n/a |
West China Hospital of Sichuan University
Curated by ChEMBL
| Assay Description
Inhibition of JAK1/JAK3 in human THP-1 cells assessed as reduction in IL-4-induced STAT6 phosphorylation by flow cytometry |
J Med Chem 62: 10305-10320 (2019)
Article DOI: 10.1021/acs.jmedchem.9b01348
BindingDB Entry DOI: 10.7270/Q25X2D7B |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase JAK1
(Homo sapiens (Human)) | BDBM50505817
(CHEMBL4447631)Show SMILES CC(C)n1cc(cn1)-c1nc(Nc2ccc(N3CCC(CC3)N(C)CCO)c(F)c2)ncc1C Show InChI InChI=1S/C25H34FN7O/c1-17(2)33-16-19(15-28-33)24-18(3)14-27-25(30-24)29-20-5-6-23(22(26)13-20)32-9-7-21(8-10-32)31(4)11-12-34/h5-6,13-17,21,34H,7-12H2,1-4H3,(H,27,29,30) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
PDB
UniChem
| Article
PubMed
| n/a | n/a | 692 | n/a | n/a | n/a | n/a | n/a | n/a |
West China Hospital of Sichuan University
Curated by ChEMBL
| Assay Description
Inhibition of JAK1 in human TF-1 cells assessed as reduction in IL-6-induced STAT3 phosphorylation by flow cytometry |
J Med Chem 62: 10305-10320 (2019)
Article DOI: 10.1021/acs.jmedchem.9b01348
BindingDB Entry DOI: 10.7270/Q25X2D7B |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase JAK2
(Mus musculus) | BDBM50210177
(ONX-0803 | Pacritinib | SB-1518 | SB1518)Show SMILES C(CN1CCCC1)Oc1ccc2Nc3nccc(n3)-c3cccc(COC\C=C\COCc1c2)c3 |t:29| Show InChI InChI=1S/C28H32N4O3/c1-2-13-32(12-1)14-17-35-27-9-8-25-19-24(27)21-34-16-4-3-15-33-20-22-6-5-7-23(18-22)26-10-11-29-28(30-25)31-26/h3-11,18-19H,1-2,12-17,20-21H2,(H,29,30,31)/b4-3+ | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| Purchase
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| n/a | n/a | 1.06E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
West China Hospital of Sichuan University
Curated by ChEMBL
| Assay Description
Inhibition of JAK2 V617F mutant in BAF3 cells assessed as reduction in cell growth measured after 72 hrs by MTT assay |
J Med Chem 62: 10305-10320 (2019)
Article DOI: 10.1021/acs.jmedchem.9b01348
BindingDB Entry DOI: 10.7270/Q25X2D7B |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50505817
(CHEMBL4447631)Show SMILES CC(C)n1cc(cn1)-c1nc(Nc2ccc(N3CCC(CC3)N(C)CCO)c(F)c2)ncc1C Show InChI InChI=1S/C25H34FN7O/c1-17(2)33-16-19(15-28-33)24-18(3)14-27-25(30-24)29-20-5-6-23(22(26)13-20)32-9-7-21(8-10-32)31(4)11-12-34/h5-6,13-17,21,34H,7-12H2,1-4H3,(H,27,29,30) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
PDB
UniChem
| Article
PubMed
| n/a | n/a | 2.80E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
West China Hospital of Sichuan University
Curated by ChEMBL
| Assay Description
Inhibition of human ERG |
J Med Chem 62: 10305-10320 (2019)
Article DOI: 10.1021/acs.jmedchem.9b01348
BindingDB Entry DOI: 10.7270/Q25X2D7B |
More data for this
Ligand-Target Pair | |
Cytochrome P450 1A2
(Homo sapiens (Human)) | BDBM50505817
(CHEMBL4447631)Show SMILES CC(C)n1cc(cn1)-c1nc(Nc2ccc(N3CCC(CC3)N(C)CCO)c(F)c2)ncc1C Show InChI InChI=1S/C25H34FN7O/c1-17(2)33-16-19(15-28-33)24-18(3)14-27-25(30-24)29-20-5-6-23(22(26)13-20)32-9-7-21(8-10-32)31(4)11-12-34/h5-6,13-17,21,34H,7-12H2,1-4H3,(H,27,29,30) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
PDB
UniChem
| Article
PubMed
| n/a | n/a | 6.44E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
West China Hospital of Sichuan University
Curated by ChEMBL
| Assay Description
Inhibition of CYP1A2 (unknown origin) |
J Med Chem 62: 10305-10320 (2019)
Article DOI: 10.1021/acs.jmedchem.9b01348
BindingDB Entry DOI: 10.7270/Q25X2D7B |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C19
(Homo sapiens (Human)) | BDBM50505817
(CHEMBL4447631)Show SMILES CC(C)n1cc(cn1)-c1nc(Nc2ccc(N3CCC(CC3)N(C)CCO)c(F)c2)ncc1C Show InChI InChI=1S/C25H34FN7O/c1-17(2)33-16-19(15-28-33)24-18(3)14-27-25(30-24)29-20-5-6-23(22(26)13-20)32-9-7-21(8-10-32)31(4)11-12-34/h5-6,13-17,21,34H,7-12H2,1-4H3,(H,27,29,30) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
PDB
UniChem
| Article
PubMed
| n/a | n/a | 7.47E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
West China Hospital of Sichuan University
Curated by ChEMBL
| Assay Description
Inhibition of CYP2C19 (unknown origin) |
J Med Chem 62: 10305-10320 (2019)
Article DOI: 10.1021/acs.jmedchem.9b01348
BindingDB Entry DOI: 10.7270/Q25X2D7B |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50505817
(CHEMBL4447631)Show SMILES CC(C)n1cc(cn1)-c1nc(Nc2ccc(N3CCC(CC3)N(C)CCO)c(F)c2)ncc1C Show InChI InChI=1S/C25H34FN7O/c1-17(2)33-16-19(15-28-33)24-18(3)14-27-25(30-24)29-20-5-6-23(22(26)13-20)32-9-7-21(8-10-32)31(4)11-12-34/h5-6,13-17,21,34H,7-12H2,1-4H3,(H,27,29,30) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
PDB
UniChem
| Article
PubMed
| n/a | n/a | 7.81E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
West China Hospital of Sichuan University
Curated by ChEMBL
| Assay Description
Inhibition of CYP2C9 (unknown origin) |
J Med Chem 62: 10305-10320 (2019)
Article DOI: 10.1021/acs.jmedchem.9b01348
BindingDB Entry DOI: 10.7270/Q25X2D7B |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50505817
(CHEMBL4447631)Show SMILES CC(C)n1cc(cn1)-c1nc(Nc2ccc(N3CCC(CC3)N(C)CCO)c(F)c2)ncc1C Show InChI InChI=1S/C25H34FN7O/c1-17(2)33-16-19(15-28-33)24-18(3)14-27-25(30-24)29-20-5-6-23(22(26)13-20)32-9-7-21(8-10-32)31(4)11-12-34/h5-6,13-17,21,34H,7-12H2,1-4H3,(H,27,29,30) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
PDB
UniChem
| Article
PubMed
| n/a | n/a | >1.00E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
West China Hospital of Sichuan University
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 (unknown origin) |
J Med Chem 62: 10305-10320 (2019)
Article DOI: 10.1021/acs.jmedchem.9b01348
BindingDB Entry DOI: 10.7270/Q25X2D7B |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50505819
(CHEMBL4560698)Show SMILES CC(C)n1cc(cn1)-c1nc(Nc2ccc(N3CCC(CC3)N(C)CCCO)c(F)c2)ncc1C Show InChI InChI=1S/C26H36FN7O/c1-18(2)34-17-20(16-29-34)25-19(3)15-28-26(31-25)30-21-6-7-24(23(27)14-21)33-11-8-22(9-12-33)32(4)10-5-13-35/h6-7,14-18,22,35H,5,8-13H2,1-4H3,(H,28,30,31) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | >1.00E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
West China Hospital of Sichuan University
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 (unknown origin) |
J Med Chem 62: 10305-10320 (2019)
Article DOI: 10.1021/acs.jmedchem.9b01348
BindingDB Entry DOI: 10.7270/Q25X2D7B |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50505820
(CHEMBL4436572)Show SMILES CCCCN(C)C1CCN(CC1)c1ccc(Nc2ncc(C)c(n2)-c2cnn(c2)C(C)C)cc1F Show InChI InChI=1S/C27H38FN7/c1-6-7-12-33(5)23-10-13-34(14-11-23)25-9-8-22(15-24(25)28)31-27-29-16-20(4)26(32-27)21-17-30-35(18-21)19(2)3/h8-9,15-19,23H,6-7,10-14H2,1-5H3,(H,29,31,32) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | >1.00E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
West China Hospital of Sichuan University
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 (unknown origin) |
J Med Chem 62: 10305-10320 (2019)
Article DOI: 10.1021/acs.jmedchem.9b01348
BindingDB Entry DOI: 10.7270/Q25X2D7B |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50505818
(CHEMBL4461809)Show SMILES CC(C)n1cc(cn1)-c1nc(Nc2ccc(N3CCC(CC3)N(C)CCN3CCN(C)CC3)c(F)c2)ncc1C Show InChI InChI=1S/C30H44FN9/c1-22(2)40-21-24(20-33-40)29-23(3)19-32-30(35-29)34-25-6-7-28(27(31)18-25)39-10-8-26(9-11-39)37(5)14-17-38-15-12-36(4)13-16-38/h6-7,18-22,26H,8-17H2,1-5H3,(H,32,34,35) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | >1.00E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
West China Hospital of Sichuan University
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 (unknown origin) |
J Med Chem 62: 10305-10320 (2019)
Article DOI: 10.1021/acs.jmedchem.9b01348
BindingDB Entry DOI: 10.7270/Q25X2D7B |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2E1
(Homo sapiens (Human)) | BDBM50505817
(CHEMBL4447631)Show SMILES CC(C)n1cc(cn1)-c1nc(Nc2ccc(N3CCC(CC3)N(C)CCO)c(F)c2)ncc1C Show InChI InChI=1S/C25H34FN7O/c1-17(2)33-16-19(15-28-33)24-18(3)14-27-25(30-24)29-20-5-6-23(22(26)13-20)32-9-7-21(8-10-32)31(4)11-12-34/h5-6,13-17,21,34H,7-12H2,1-4H3,(H,27,29,30) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
PDB
UniChem
| Article
PubMed
| n/a | n/a | >1.00E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
West China Hospital of Sichuan University
Curated by ChEMBL
| Assay Description
Inhibition of CYP2E1 (unknown origin) |
J Med Chem 62: 10305-10320 (2019)
Article DOI: 10.1021/acs.jmedchem.9b01348
BindingDB Entry DOI: 10.7270/Q25X2D7B |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50505817
(CHEMBL4447631)Show SMILES CC(C)n1cc(cn1)-c1nc(Nc2ccc(N3CCC(CC3)N(C)CCO)c(F)c2)ncc1C Show InChI InChI=1S/C25H34FN7O/c1-17(2)33-16-19(15-28-33)24-18(3)14-27-25(30-24)29-20-5-6-23(22(26)13-20)32-9-7-21(8-10-32)31(4)11-12-34/h5-6,13-17,21,34H,7-12H2,1-4H3,(H,27,29,30) | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
PDB
UniChem
| Article
PubMed
| n/a | n/a | >1.00E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
West China Hospital of Sichuan University
Curated by ChEMBL
| Assay Description
Inhibition of CYP2D6 (unknown origin) |
J Med Chem 62: 10305-10320 (2019)
Article DOI: 10.1021/acs.jmedchem.9b01348
BindingDB Entry DOI: 10.7270/Q25X2D7B |
More data for this
Ligand-Target Pair | |
Search and Browse
