Found 85 hits of Enzyme Inhibition Constant Data 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 |
|---|
Proto-oncogene tyrosine-protein kinase Src
(Homo sapiens (Human)) | BDBM13216
(BMS-354825 | CHEMBL1421 | DASATINIB | N-(2-Chloro-...)Show SMILES Cc1nc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)cc(n1)N1CCN(CCO)CC1 Show InChI InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27) | PDB
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Article
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| n/a | n/a | 0.600 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough
Curated by ChEMBL
| Assay Description
Inhibition of Src |
J Med Chem 53: 1413-37 (2010)
Article DOI: 10.1021/jm901132v
BindingDB Entry DOI: 10.7270/Q2VD6ZK0 |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Breakpoint cluster region protein /Tyrosine-protein kinase ABL
(Homo sapiens (Human)) | BDBM13216
(BMS-354825 | CHEMBL1421 | DASATINIB | N-(2-Chloro-...)Show SMILES Cc1nc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)cc(n1)N1CCN(CCO)CC1 Show InChI InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27) | PDB
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| n/a | n/a | 0.800 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough
Curated by ChEMBL
| Assay Description
Inhibition of wild type Bcr-Abl |
J Med Chem 53: 1413-37 (2010)
Article DOI: 10.1021/jm901132v
BindingDB Entry DOI: 10.7270/Q2VD6ZK0 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM5447
(CHEMBL939 | GEFITINIB | Iressa | N-(3-Chloro-4-flu...)Show SMILES COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 Show InChI InChI=1S/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27) | PDB
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| n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough
Curated by ChEMBL
| Assay Description
Inhibition of EGFR |
J Med Chem 53: 1413-37 (2010)
Article DOI: 10.1021/jm901132v
BindingDB Entry DOI: 10.7270/Q2VD6ZK0 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Tyrosine-protein kinase ABL1
(Homo sapiens (Human)) | BDBM4552
(4-[(2,4-Dichloro-5-methoxyphenyl)amino]-6-methoxy-...)Show SMILES COc1cc(Nc2c(cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)C#N)c(Cl)cc1Cl Show InChI InChI=1S/C26H29Cl2N5O3/c1-32-6-8-33(9-7-32)5-4-10-36-25-13-21-18(11-24(25)35-3)26(17(15-29)16-30-21)31-22-14-23(34-2)20(28)12-19(22)27/h11-14,16H,4-10H2,1-3H3,(H,30,31) | PDB
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| n/a | n/a | 1.10 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough
Curated by ChEMBL
| Assay Description
Inhibition of wild type Abl |
J Med Chem 53: 1413-37 (2010)
Article DOI: 10.1021/jm901132v
BindingDB Entry DOI: 10.7270/Q2VD6ZK0 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Breakpoint cluster region protein /Tyrosine-protein kinase ABL
(Homo sapiens (Human)) | BDBM13530
(4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[...)Show SMILES CN1CCN(Cc2ccc(cc2)C(=O)Nc2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)CC1 Show InChI InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34) | PDB
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| n/a | n/a | 1.10 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough
Curated by ChEMBL
| Assay Description
Inhibition of wild type Bcr-Abl |
J Med Chem 53: 1413-37 (2010)
Article DOI: 10.1021/jm901132v
BindingDB Entry DOI: 10.7270/Q2VD6ZK0 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
RAC-alpha serine/threonine-protein kinase AKT1
(Homo sapiens (Human)) | BDBM25014
(4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-[(3R...)Show SMILES CCn1c(nc2c(ncc(OC[C@@H]3CCCNC3)c12)C#CC(C)(C)O)-c1nonc1N Show InChI InChI=1S/C21H27N7O3/c1-4-28-18-15(30-12-13-6-5-9-23-10-13)11-24-14(7-8-21(2,3)29)16(18)25-20(28)17-19(22)27-31-26-17/h11,13,23,29H,4-6,9-10,12H2,1-3H3,(H2,22,27)/t13-/m1/s1 | PDB
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| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough
Curated by ChEMBL
| Assay Description
Inhibition of Akt1 |
J Med Chem 53: 1413-37 (2010)
Article DOI: 10.1021/jm901132v
BindingDB Entry DOI: 10.7270/Q2VD6ZK0 |
More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM5446
(CHEMBL553 | ERLOTINIB HYDROCHLORIDE | Erlotinib | ...)Show InChI InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25) | PDB
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| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough
Curated by ChEMBL
| Assay Description
Inhibition of EGFR |
J Med Chem 53: 1413-37 (2010)
Article DOI: 10.1021/jm901132v
BindingDB Entry DOI: 10.7270/Q2VD6ZK0 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50307768
(7-(4-(3-Ethynylphenylamino)-7-methoxyquinazolin-6-...)Show SMILES COc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCCCCCC(=O)NO Show InChI InChI=1S/C24H26N4O4/c1-3-17-9-8-10-18(13-17)27-24-19-14-22(21(31-2)15-20(19)25-16-26-24)32-12-7-5-4-6-11-23(29)28-30/h1,8-10,13-16,30H,4-7,11-12H2,2H3,(H,28,29)(H,25,26,27) | PDB
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| n/a | n/a | 2.40 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough
Curated by ChEMBL
| Assay Description
Inhibition of EGFR |
J Med Chem 53: 1413-37 (2010)
Article DOI: 10.1021/jm901132v
BindingDB Entry DOI: 10.7270/Q2VD6ZK0 |
More data for this
Ligand-Target Pair | |
Proto-oncogene tyrosine-protein kinase Src
(Homo sapiens (Human)) | BDBM4552
(4-[(2,4-Dichloro-5-methoxyphenyl)amino]-6-methoxy-...)Show SMILES COc1cc(Nc2c(cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)C#N)c(Cl)cc1Cl Show InChI InChI=1S/C26H29Cl2N5O3/c1-32-6-8-33(9-7-32)5-4-10-36-25-13-21-18(11-24(25)35-3)26(17(15-29)16-30-21)31-22-14-23(34-2)20(28)12-19(22)27/h11-14,16H,4-10H2,1-3H3,(H,30,31) | PDB
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| n/a | n/a | 3.80 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough
Curated by ChEMBL
| Assay Description
Inhibition of Src |
J Med Chem 53: 1413-37 (2010)
Article DOI: 10.1021/jm901132v
BindingDB Entry DOI: 10.7270/Q2VD6ZK0 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
RAC-alpha serine/threonine-protein kinase AKT1
(Homo sapiens (Human)) | BDBM50256718
(9-phenyl-8-(4-((4-(5-(pyridin-2-yl)-1H-1,2,4-triaz...)Show SMILES C(N1CCC(CC1)c1nnc([nH]1)-c1ccccn1)c1ccc(cc1)-c1nc2ccn3cnnc3c2cc1-c1ccccc1 Show InChI InChI=1S/C34H29N9/c1-2-6-24(7-3-1)27-20-28-29(15-19-43-22-36-41-34(28)43)37-31(27)25-11-9-23(10-12-25)21-42-17-13-26(14-18-42)32-38-33(40-39-32)30-8-4-5-16-35-30/h1-12,15-16,19-20,22,26H,13-14,17-18,21H2,(H,38,39,40) | PDB
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| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough
Curated by ChEMBL
| Assay Description
Inhibition of Akt1 |
J Med Chem 53: 1413-37 (2010)
Article DOI: 10.1021/jm901132v
BindingDB Entry DOI: 10.7270/Q2VD6ZK0 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase Lck
(Homo sapiens (Human)) | BDBM13216
(BMS-354825 | CHEMBL1421 | DASATINIB | N-(2-Chloro-...)Show SMILES Cc1nc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)cc(n1)N1CCN(CCO)CC1 Show InChI InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27) | PDB
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| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough
Curated by ChEMBL
| Assay Description
Inhibition of Lck |
J Med Chem 53: 1413-37 (2010)
Article DOI: 10.1021/jm901132v
BindingDB Entry DOI: 10.7270/Q2VD6ZK0 |
More data for this
Ligand-Target Pair | |
RAF proto-oncogene serine/threonine-protein kinase
(Homo sapiens (Human)) | BDBM16673
(4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamo...)Show SMILES CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1 Show InChI InChI=1S/C21H16ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31) | PDB
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| n/a | n/a | 6 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough
Curated by ChEMBL
| Assay Description
Inhibition of Raf1 |
J Med Chem 53: 1413-37 (2010)
Article DOI: 10.1021/jm901132v
BindingDB Entry DOI: 10.7270/Q2VD6ZK0 |
More data for this
Ligand-Target Pair | |
Rho-associated protein kinase 1
(Homo sapiens (Human)) | BDBM24989
(4-[1-ethyl-7-(piperidin-4-yloxy)-1H-imidazo[4,5-c]...)Show InChI InChI=1S/C15H19N7O2/c1-2-22-13-10(19-15(22)12-14(16)21-24-20-12)7-18-8-11(13)23-9-3-5-17-6-4-9/h7-9,17H,2-6H2,1H3,(H2,16,21) | PDB
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| n/a | n/a | 8 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough
Curated by ChEMBL
| Assay Description
Inhibition of ROCK1 |
J Med Chem 53: 1413-37 (2010)
Article DOI: 10.1021/jm901132v
BindingDB Entry DOI: 10.7270/Q2VD6ZK0 |
More data for this
Ligand-Target Pair | |
Breakpoint cluster region protein /Tyrosine-protein kinase ABL
(Homo sapiens (Human)) | BDBM50313644
((E)-3-(2-(6-(cyclopropylamino)-7H-purin-9(8H)-yl)v...)Show SMILES Cc1cn(cn1)-c1cc(NC(=O)c2ccc(C)c(\C=C\N3CNc4c3ncnc4NC3CC3)c2)cc(c1)C(F)(F)F Show InChI InChI=1S/C29H27F3N8O/c1-17-3-4-20(9-19(17)7-8-39-16-36-25-26(37-22-5-6-22)33-14-34-27(25)39)28(41)38-23-10-21(29(30,31)32)11-24(12-23)40-13-18(2)35-15-40/h3-4,7-15,22,36H,5-6,16H2,1-2H3,(H,38,41)(H,33,34,37)/b8-7+ | PDB
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| n/a | n/a | 8 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough
Curated by ChEMBL
| Assay Description
Inhibition of wild type Bcr-Abl |
J Med Chem 53: 1413-37 (2010)
Article DOI: 10.1021/jm901132v
BindingDB Entry DOI: 10.7270/Q2VD6ZK0 |
More data for this
Ligand-Target Pair | |
RAC-alpha serine/threonine-protein kinase AKT1
(Homo sapiens (Human)) | BDBM50313650
(8-(4-(1-aminocyclobutyl)phenyl)-9-phenyl-[1,2,4]tr...)Show SMILES NC1(CCC1)c1ccc(cc1)-c1nc2ccn3c(n[nH]c3=O)c2cc1-c1ccccc1 Show InChI InChI=1S/C25H21N5O/c26-25(12-4-13-25)18-9-7-17(8-10-18)22-19(16-5-2-1-3-6-16)15-20-21(27-22)11-14-30-23(20)28-29-24(30)31/h1-3,5-11,14-15H,4,12-13,26H2,(H,29,31) | PDB
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| n/a | n/a | 8 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough
Curated by ChEMBL
| Assay Description
Inhibition of Akt1 |
J Med Chem 53: 1413-37 (2010)
Article DOI: 10.1021/jm901132v
BindingDB Entry DOI: 10.7270/Q2VD6ZK0 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase AKT
(Homo sapiens (Human)) | BDBM25014
(4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-[(3R...)Show SMILES CCn1c(nc2c(ncc(OC[C@@H]3CCCNC3)c12)C#CC(C)(C)O)-c1nonc1N Show InChI InChI=1S/C21H27N7O3/c1-4-28-18-15(30-12-13-6-5-9-23-10-13)11-24-14(7-8-21(2,3)29)16(18)25-20(28)17-19(22)27-31-26-17/h11,13,23,29H,4-6,9-10,12H2,1-3H3,(H2,22,27)/t13-/m1/s1 | PDB
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| n/a | n/a | 9 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough
Curated by ChEMBL
| Assay Description
Inhibition of Akt3 |
J Med Chem 53: 1413-37 (2010)
Article DOI: 10.1021/jm901132v
BindingDB Entry DOI: 10.7270/Q2VD6ZK0 |
More data for this
Ligand-Target Pair | |
Receptor tyrosine-protein kinase erbB-2
(Homo sapiens (Human)) | BDBM5445
(CHEMBL554 | GW572016 | LAPATINIB DITOSYLATE | Lapa...)Show SMILES CS(=O)(=O)CCNCc1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1 Show InChI InChI=1S/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35) | PDB
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| n/a | n/a | 10 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough
Curated by ChEMBL
| Assay Description
Inhibition of erbB2 |
J Med Chem 53: 1413-37 (2010)
Article DOI: 10.1021/jm901132v
BindingDB Entry DOI: 10.7270/Q2VD6ZK0 |
More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM5445
(CHEMBL554 | GW572016 | LAPATINIB DITOSYLATE | Lapa...)Show SMILES CS(=O)(=O)CCNCc1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1 Show InChI InChI=1S/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35) | PDB
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Schering-Plough
Curated by ChEMBL
| Assay Description
Inhibition of EGFR |
J Med Chem 53: 1413-37 (2010)
Article DOI: 10.1021/jm901132v
BindingDB Entry DOI: 10.7270/Q2VD6ZK0 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR
(Homo sapiens (Human)) | BDBM50313645
(1-cyclopentyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1H...)Show InChI InChI=1S/C17H17N7/c18-15-13-14(11-7-10-5-6-19-16(10)20-8-11)23-24(12-3-1-2-4-12)17(13)22-9-21-15/h5-9,12H,1-4H2,(H,19,20)(H2,18,21,22) | PDB
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| n/a | n/a | 10 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough
Curated by ChEMBL
| Assay Description
Inhibition of mTOR |
J Med Chem 53: 1413-37 (2010)
Article DOI: 10.1021/jm901132v
BindingDB Entry DOI: 10.7270/Q2VD6ZK0 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase AKT2
(Homo sapiens (Human)) | BDBM50256718
(9-phenyl-8-(4-((4-(5-(pyridin-2-yl)-1H-1,2,4-triaz...)Show SMILES C(N1CCC(CC1)c1nnc([nH]1)-c1ccccn1)c1ccc(cc1)-c1nc2ccn3cnnc3c2cc1-c1ccccc1 Show InChI InChI=1S/C34H29N9/c1-2-6-24(7-3-1)27-20-28-29(15-19-43-22-36-41-34(28)43)37-31(27)25-11-9-23(10-12-25)21-42-17-13-26(14-18-42)32-38-33(40-39-32)30-8-4-5-16-35-30/h1-12,15-16,19-20,22,26H,13-14,17-18,21H2,(H,38,39,40) | PDB
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| n/a | n/a | 10 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough
Curated by ChEMBL
| Assay Description
Inhibition of Akt2 |
J Med Chem 53: 1413-37 (2010)
Article DOI: 10.1021/jm901132v
BindingDB Entry DOI: 10.7270/Q2VD6ZK0 |
More data for this
Ligand-Target Pair | |
Mast/stem cell growth factor receptor Kit
(Homo sapiens (Human)) | BDBM4814
(CHEMBL535 | N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fl...)Show SMILES CCN(CC)CCNC(=O)c1c(C)[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c1C Show InChI InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12- | PDB
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| n/a | n/a | 10 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough
Curated by ChEMBL
| Assay Description
Inhibition of KIT |
J Med Chem 53: 1413-37 (2010)
Article DOI: 10.1021/jm901132v
BindingDB Entry DOI: 10.7270/Q2VD6ZK0 |
More data for this
Ligand-Target Pair | |
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)
(Homo sapiens (Human)) | BDBM50188749
(1-methyl-1-((5-(7-((4-methylpiperazin-1-yl)methyl)...)Show SMILES CN(Cc1ccc(s1)-c1[nH]nc-2c1Cc1ccc(CN3CCN(C)CC3)cc-21)C(=O)Nc1cccc(c1)C(F)(F)F Show InChI InChI=1S/C30H31F3N6OS/c1-37-10-12-39(13-11-37)17-19-6-7-20-15-25-27(24(20)14-19)35-36-28(25)26-9-8-23(41-26)18-38(2)29(40)34-22-5-3-4-21(16-22)30(31,32)33/h3-9,14,16H,10-13,15,17-18H2,1-2H3,(H,34,40)(H,35,36) | PDB
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| n/a | n/a | 11 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough
Curated by ChEMBL
| Assay Description
Inhibition of VEGFR2 |
J Med Chem 53: 1413-37 (2010)
Article DOI: 10.1021/jm901132v
BindingDB Entry DOI: 10.7270/Q2VD6ZK0 |
More data for this
Ligand-Target Pair | |
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)
(Homo sapiens (Human)) | BDBM50313645
(1-cyclopentyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1H...)Show InChI InChI=1S/C17H17N7/c18-15-13-14(11-7-10-5-6-19-16(10)20-8-11)23-24(12-3-1-2-4-12)17(13)22-9-21-15/h5-9,12H,1-4H2,(H,19,20)(H2,18,21,22) | PDB
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| n/a | n/a | 12 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough
Curated by ChEMBL
| Assay Description
Inhibition of VEGFR2 |
J Med Chem 53: 1413-37 (2010)
Article DOI: 10.1021/jm901132v
BindingDB Entry DOI: 10.7270/Q2VD6ZK0 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase AKT2
(Homo sapiens (Human)) | BDBM50313650
(8-(4-(1-aminocyclobutyl)phenyl)-9-phenyl-[1,2,4]tr...)Show SMILES NC1(CCC1)c1ccc(cc1)-c1nc2ccn3c(n[nH]c3=O)c2cc1-c1ccccc1 Show InChI InChI=1S/C25H21N5O/c26-25(12-4-13-25)18-9-7-17(8-10-18)22-19(16-5-2-1-3-6-16)15-20-21(27-22)11-14-30-23(20)28-29-24(30)31/h1-3,5-11,14-15H,4,12-13,26H2,(H,29,31) | PDB
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| n/a | n/a | 12 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough
Curated by ChEMBL
| Assay Description
Inhibition of Akt2 |
J Med Chem 53: 1413-37 (2010)
Article DOI: 10.1021/jm901132v
BindingDB Entry DOI: 10.7270/Q2VD6ZK0 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase AKT2
(Homo sapiens (Human)) | BDBM25014
(4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-[(3R...)Show SMILES CCn1c(nc2c(ncc(OC[C@@H]3CCCNC3)c12)C#CC(C)(C)O)-c1nonc1N Show InChI InChI=1S/C21H27N7O3/c1-4-28-18-15(30-12-13-6-5-9-23-10-13)11-24-14(7-8-21(2,3)29)16(18)25-20(28)17-19(22)27-31-26-17/h11,13,23,29H,4-6,9-10,12H2,1-3H3,(H2,22,27)/t13-/m1/s1 | PDB
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| n/a | n/a | 13 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough
Curated by ChEMBL
| Assay Description
Inhibition of Akt2 |
J Med Chem 53: 1413-37 (2010)
Article DOI: 10.1021/jm901132v
BindingDB Entry DOI: 10.7270/Q2VD6ZK0 |
More data for this
Ligand-Target Pair | |
Vascular endothelial growth factor receptor 1
(Homo sapiens (Human)) | BDBM50188749
(1-methyl-1-((5-(7-((4-methylpiperazin-1-yl)methyl)...)Show SMILES CN(Cc1ccc(s1)-c1[nH]nc-2c1Cc1ccc(CN3CCN(C)CC3)cc-21)C(=O)Nc1cccc(c1)C(F)(F)F Show InChI InChI=1S/C30H31F3N6OS/c1-37-10-12-39(13-11-37)17-19-6-7-20-15-25-27(24(20)14-19)35-36-28(25)26-9-8-23(41-26)18-38(2)29(40)34-22-5-3-4-21(16-22)30(31,32)33/h3-9,14,16H,10-13,15,17-18H2,1-2H3,(H,34,40)(H,35,36) | PDB
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| n/a | n/a | 14 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough
Curated by ChEMBL
| Assay Description
Inhibition of VEGFR1 |
J Med Chem 53: 1413-37 (2010)
Article DOI: 10.1021/jm901132v
BindingDB Entry DOI: 10.7270/Q2VD6ZK0 |
More data for this
Ligand-Target Pair | |
Proto-oncogene tyrosine-protein kinase Src
(Homo sapiens (Human)) | BDBM50313645
(1-cyclopentyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1H...)Show InChI InChI=1S/C17H17N7/c18-15-13-14(11-7-10-5-6-19-16(10)20-8-11)23-24(12-3-1-2-4-12)17(13)22-9-21-15/h5-9,12H,1-4H2,(H,19,20)(H2,18,21,22) | PDB
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| n/a | n/a | 14 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough
Curated by ChEMBL
| Assay Description
Inhibition of Src |
J Med Chem 53: 1413-37 (2010)
Article DOI: 10.1021/jm901132v
BindingDB Entry DOI: 10.7270/Q2VD6ZK0 |
More data for this
Ligand-Target Pair | |
Casein kinase I isoform alpha
(Homo sapiens (Human)) | BDBM50244787
((R)-2-(1-Hydroxybut-2-ylamino)-6-[3-(2-pyridyl)phe...)Show SMILES CC[C@H](CO)Nc1nc(Nc2cccc(c2)-c2ccccn2)c2ncn(C(C)C)c2n1 Show InChI InChI=1S/C23H27N7O/c1-4-17(13-31)27-23-28-21(20-22(29-23)30(14-25-20)15(2)3)26-18-9-7-8-16(12-18)19-10-5-6-11-24-19/h5-12,14-15,17,31H,4,13H2,1-3H3,(H2,26,27,28,29)/t17-/m1/s1 | PDB
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| n/a | n/a | 14 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough
Curated by ChEMBL
| Assay Description
Inhibition of CK1 |
J Med Chem 53: 1413-37 (2010)
Article DOI: 10.1021/jm901132v
BindingDB Entry DOI: 10.7270/Q2VD6ZK0 |
More data for this
Ligand-Target Pair | |
Proto-oncogene tyrosine-protein kinase Src
(Homo sapiens (Human)) | BDBM50275756
(4-(2-aminobenzo[d]thiazol-6-ylamino)-6-methyl-7-(2...)Show SMILES Cc1cc2c(Nc3ccc4nc(N)sc4c3)c(cnc2cc1OCCN1CCCCC1)C#N Show InChI InChI=1S/C25H26N6OS/c1-16-11-19-21(13-22(16)32-10-9-31-7-3-2-4-8-31)28-15-17(14-26)24(19)29-18-5-6-20-23(12-18)33-25(27)30-20/h5-6,11-13,15H,2-4,7-10H2,1H3,(H2,27,30)(H,28,29) | PDB
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| n/a | n/a | 15 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough
Curated by ChEMBL
| Assay Description
Inhibition of Src |
J Med Chem 53: 1413-37 (2010)
Article DOI: 10.1021/jm901132v
BindingDB Entry DOI: 10.7270/Q2VD6ZK0 |
More data for this
Ligand-Target Pair | |
Receptor tyrosine-protein kinase erbB-2
(Homo sapiens (Human)) | BDBM50307768
(7-(4-(3-Ethynylphenylamino)-7-methoxyquinazolin-6-...)Show SMILES COc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCCCCCC(=O)NO Show InChI InChI=1S/C24H26N4O4/c1-3-17-9-8-10-18(13-17)27-24-19-14-22(21(31-2)15-20(19)25-16-26-24)32-12-7-5-4-6-11-23(29)28-30/h1,8-10,13-16,30H,4-7,11-12H2,2H3,(H,28,29)(H,25,26,27) | PDB
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| n/a | n/a | 16 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough
Curated by ChEMBL
| Assay Description
Inhibition of erbB2 |
J Med Chem 53: 1413-37 (2010)
Article DOI: 10.1021/jm901132v
BindingDB Entry DOI: 10.7270/Q2VD6ZK0 |
More data for this
Ligand-Target Pair | |
Mast/stem cell growth factor receptor Kit
(Homo sapiens (Human)) | BDBM50188749
(1-methyl-1-((5-(7-((4-methylpiperazin-1-yl)methyl)...)Show SMILES CN(Cc1ccc(s1)-c1[nH]nc-2c1Cc1ccc(CN3CCN(C)CC3)cc-21)C(=O)Nc1cccc(c1)C(F)(F)F Show InChI InChI=1S/C30H31F3N6OS/c1-37-10-12-39(13-11-37)17-19-6-7-20-15-25-27(24(20)14-19)35-36-28(25)26-9-8-23(41-26)18-38(2)29(40)34-22-5-3-4-21(16-22)30(31,32)33/h3-9,14,16H,10-13,15,17-18H2,1-2H3,(H,34,40)(H,35,36) | PDB
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| n/a | n/a | 18 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough
Curated by ChEMBL
| Assay Description
Inhibition of KIT |
J Med Chem 53: 1413-37 (2010)
Article DOI: 10.1021/jm901132v
BindingDB Entry DOI: 10.7270/Q2VD6ZK0 |
More data for this
Ligand-Target Pair | |
Breakpoint cluster region protein /Tyrosine-protein kinase ABL
(Homo sapiens (Human)) | BDBM50313645
(1-cyclopentyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1H...)Show InChI InChI=1S/C17H17N7/c18-15-13-14(11-7-10-5-6-19-16(10)20-8-11)23-24(12-3-1-2-4-12)17(13)22-9-21-15/h5-9,12H,1-4H2,(H,19,20)(H2,18,21,22) | PDB
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| n/a | n/a | 18 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough
Curated by ChEMBL
| Assay Description
Inhibition of wild type Bcr-Abl |
J Med Chem 53: 1413-37 (2010)
Article DOI: 10.1021/jm901132v
BindingDB Entry DOI: 10.7270/Q2VD6ZK0 |
More data for this
Ligand-Target Pair | |
Ribosomal protein S6 kinase alpha 5
(Homo sapiens (Human)) | BDBM24989
(4-[1-ethyl-7-(piperidin-4-yloxy)-1H-imidazo[4,5-c]...)Show InChI InChI=1S/C15H19N7O2/c1-2-22-13-10(19-15(22)12-14(16)21-24-20-12)7-18-8-11(13)23-9-3-5-17-6-4-9/h7-9,17H,2-6H2,1H3,(H2,16,21) | PDB
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| n/a | n/a | 21 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough
Curated by ChEMBL
| Assay Description
Inhibition of MSK1 |
J Med Chem 53: 1413-37 (2010)
Article DOI: 10.1021/jm901132v
BindingDB Entry DOI: 10.7270/Q2VD6ZK0 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase receptor FLT3
(Homo sapiens (Human)) | BDBM4814
(CHEMBL535 | N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fl...)Show SMILES CCN(CC)CCNC(=O)c1c(C)[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c1C Show InChI InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12- | PDB
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| n/a | n/a | 21 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough
Curated by ChEMBL
| Assay Description
Inhibition of Flt3 |
J Med Chem 53: 1413-37 (2010)
Article DOI: 10.1021/jm901132v
BindingDB Entry DOI: 10.7270/Q2VD6ZK0 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase ABL1
(Homo sapiens (Human)) | BDBM50313644
((E)-3-(2-(6-(cyclopropylamino)-7H-purin-9(8H)-yl)v...)Show SMILES Cc1cn(cn1)-c1cc(NC(=O)c2ccc(C)c(\C=C\N3CNc4c3ncnc4NC3CC3)c2)cc(c1)C(F)(F)F Show InChI InChI=1S/C29H27F3N8O/c1-17-3-4-20(9-19(17)7-8-39-16-36-25-26(37-22-5-6-22)33-14-34-27(25)39)28(41)38-23-10-21(29(30,31)32)11-24(12-23)40-13-18(2)35-15-40/h3-4,7-15,22,36H,5-6,16H2,1-2H3,(H,38,41)(H,33,34,37)/b8-7+ | PDB
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| n/a | n/a | 25 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough
Curated by ChEMBL
| Assay Description
Inhibition of wild type Abl |
J Med Chem 53: 1413-37 (2010)
Article DOI: 10.1021/jm901132v
BindingDB Entry DOI: 10.7270/Q2VD6ZK0 |
More data for this
Ligand-Target Pair | |
Mitogen-activated protein kinase 10
(Homo sapiens (Human)) | BDBM50313646
(CHEMBL1080582 | N-cyclohexyl-4-(3-phenyl-5-(piperi...)Show SMILES C(N1CCCCC1)c1onc(c1-c1ccnc(NC2CCCCC2)n1)-c1ccccc1 Show InChI InChI=1S/C25H31N5O/c1-4-10-19(11-5-1)24-23(22(31-29-24)18-30-16-8-3-9-17-30)21-14-15-26-25(28-21)27-20-12-6-2-7-13-20/h1,4-5,10-11,14-15,20H,2-3,6-9,12-13,16-18H2,(H,26,27,28) | PDB
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| n/a | n/a | 26 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough
Curated by ChEMBL
| Assay Description
Inhibition of JNK3 |
J Med Chem 53: 1413-37 (2010)
Article DOI: 10.1021/jm901132v
BindingDB Entry DOI: 10.7270/Q2VD6ZK0 |
More data for this
Ligand-Target Pair | |
Macrophage colony-stimulating factor 1 receptor
(Homo sapiens (Human)) | BDBM4814
(CHEMBL535 | N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fl...)Show SMILES CCN(CC)CCNC(=O)c1c(C)[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c1C Show InChI InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12- | PDB
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| n/a | n/a | 35 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough
Curated by ChEMBL
| Assay Description
Inhibition of CSF1R |
J Med Chem 53: 1413-37 (2010)
Article DOI: 10.1021/jm901132v
BindingDB Entry DOI: 10.7270/Q2VD6ZK0 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase ABL1
(Homo sapiens (Human)) | BDBM50237710
(4-methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifl...)Show SMILES Cc1cn(cn1)-c1cc(NC(=O)c2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)cc(c1)C(F)(F)F Show InChI InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37) | PDB
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| n/a | n/a | 38 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough
Curated by ChEMBL
| Assay Description
Inhibition of wild type Abl |
J Med Chem 53: 1413-37 (2010)
Article DOI: 10.1021/jm901132v
BindingDB Entry DOI: 10.7270/Q2VD6ZK0 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)
(Homo sapiens (Human)) | BDBM4814
(CHEMBL535 | N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fl...)Show SMILES CCN(CC)CCNC(=O)c1c(C)[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c1C Show InChI InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12- | PDB
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| n/a | n/a | 38 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough
Curated by ChEMBL
| Assay Description
Inhibition of VEGFR2 |
J Med Chem 53: 1413-37 (2010)
Article DOI: 10.1021/jm901132v
BindingDB Entry DOI: 10.7270/Q2VD6ZK0 |
More data for this
Ligand-Target Pair | |
Mast/stem cell growth factor receptor Kit
(Homo sapiens (Human)) | BDBM50313640
(CHEMBL1079113 | N-(4-methyl-3-(4-(6-methylpyridin-...)Show SMILES CN1CCN(Cc2ccc(cc2)C(=O)Nc2ccc(C)c(Nc3nccc(n3)-c3ccc(C)nc3)c2)CC1 Show InChI InChI=1S/C30H33N7O/c1-21-4-11-26(18-28(21)35-30-31-13-12-27(34-30)25-8-5-22(2)32-19-25)33-29(38)24-9-6-23(7-10-24)20-37-16-14-36(3)15-17-37/h4-13,18-19H,14-17,20H2,1-3H3,(H,33,38)(H,31,34,35) | PDB
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| n/a | n/a | 43 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough
Curated by ChEMBL
| Assay Description
Inhibition of KIT |
J Med Chem 53: 1413-37 (2010)
Article DOI: 10.1021/jm901132v
BindingDB Entry DOI: 10.7270/Q2VD6ZK0 |
More data for this
Ligand-Target Pair | |
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
(Homo sapiens (Human)) | BDBM50313645
(1-cyclopentyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1H...)Show InChI InChI=1S/C17H17N7/c18-15-13-14(11-7-10-5-6-19-16(10)20-8-11)23-24(12-3-1-2-4-12)17(13)22-9-21-15/h5-9,12H,1-4H2,(H,19,20)(H2,18,21,22) | PDB
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| n/a | n/a | 52 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough
Curated by ChEMBL
| Assay Description
Inhibition of PI3K p110-alpha |
J Med Chem 53: 1413-37 (2010)
Article DOI: 10.1021/jm901132v
BindingDB Entry DOI: 10.7270/Q2VD6ZK0 |
More data for this
Ligand-Target Pair | |
Receptor tyrosine-protein kinase erbB-2
(Homo sapiens (Human)) | BDBM50313647
(3-(2-(2-chlorobenzyl)-1H-benzo[d]imidazol-6-yl)-1-...)Show SMILES COCCCN1CCC(CC1)[C@H]1CC[C@@H](CC1)n1nc(-c2ccc3nc(Cc4ccccc4Cl)[nH]c3c2)c2c(N)ncnc12 Show InChI InChI=1S/C34H41ClN8O/c1-44-18-4-15-42-16-13-23(14-17-42)22-7-10-26(11-8-22)43-34-31(33(36)37-21-38-34)32(41-43)25-9-12-28-29(19-25)40-30(39-28)20-24-5-2-3-6-27(24)35/h2-3,5-6,9,12,19,21-23,26H,4,7-8,10-11,13-18,20H2,1H3,(H,39,40)(H2,36,37,38)/t22-,26? | PDB
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| n/a | n/a | 54 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough
Curated by ChEMBL
| Assay Description
Inhibition of erbB2 |
J Med Chem 53: 1413-37 (2010)
Article DOI: 10.1021/jm901132v
BindingDB Entry DOI: 10.7270/Q2VD6ZK0 |
More data for this
Ligand-Target Pair | |
Receptor tyrosine-protein kinase erbB-2
(Homo sapiens (Human)) | BDBM50313648
(CHEMBL2374458 | trans-3-(2-(2-methoxybenzyl)-1H-be...)Show SMILES COc1ccccc1Cc1nc2ccc(cc2[nH]1)-c1nn([C@H]2CC[C@@H](CC2)C2CCN(C)CC2)c2ncnc(N)c12 Show InChI InChI=1S/C32H38N8O/c1-39-15-13-21(14-16-39)20-7-10-24(11-8-20)40-32-29(31(33)34-19-35-32)30(38-40)23-9-12-25-26(17-23)37-28(36-25)18-22-5-3-4-6-27(22)41-2/h3-6,9,12,17,19-21,24H,7-8,10-11,13-16,18H2,1-2H3,(H,36,37)(H2,33,34,35)/t20-,24? | PDB
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| n/a | n/a | 54 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough
Curated by ChEMBL
| Assay Description
Inhibition of erbB2 |
J Med Chem 53: 1413-37 (2010)
Article DOI: 10.1021/jm901132v
BindingDB Entry DOI: 10.7270/Q2VD6ZK0 |
More data for this
Ligand-Target Pair | |
Platelet-derived growth factor receptor beta
(Homo sapiens (Human)) | BDBM4814
(CHEMBL535 | N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fl...)Show SMILES CCN(CC)CCNC(=O)c1c(C)[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c1C Show InChI InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12- | PDB
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| n/a | n/a | 55 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough
Curated by ChEMBL
| Assay Description
Inhibition of PDGFRbeta |
J Med Chem 53: 1413-37 (2010)
Article DOI: 10.1021/jm901132v
BindingDB Entry DOI: 10.7270/Q2VD6ZK0 |
More data for this
Ligand-Target Pair | |
Platelet-derived growth factor receptor beta
(Homo sapiens (Human)) | BDBM16673
(4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamo...)Show SMILES CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1 Show InChI InChI=1S/C21H16ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31) | PDB
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| n/a | n/a | 57 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough
Curated by ChEMBL
| Assay Description
Inhibition of PDGFRbeta |
J Med Chem 53: 1413-37 (2010)
Article DOI: 10.1021/jm901132v
BindingDB Entry DOI: 10.7270/Q2VD6ZK0 |
More data for this
Ligand-Target Pair | |
Macrophage colony-stimulating factor 1 receptor
(Homo sapiens (Human)) | BDBM16673
(4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamo...)Show SMILES CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1 Show InChI InChI=1S/C21H16ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31) | PDB
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| n/a | n/a | 58 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough
Curated by ChEMBL
| Assay Description
Inhibition of CSF1R |
J Med Chem 53: 1413-37 (2010)
Article DOI: 10.1021/jm901132v
BindingDB Entry DOI: 10.7270/Q2VD6ZK0 |
More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50313648
(CHEMBL2374458 | trans-3-(2-(2-methoxybenzyl)-1H-be...)Show SMILES COc1ccccc1Cc1nc2ccc(cc2[nH]1)-c1nn([C@H]2CC[C@@H](CC2)C2CCN(C)CC2)c2ncnc(N)c12 Show InChI InChI=1S/C32H38N8O/c1-39-15-13-21(14-16-39)20-7-10-24(11-8-20)40-32-29(31(33)34-19-35-32)30(38-40)23-9-12-25-26(17-23)37-28(36-25)18-22-5-3-4-6-27(22)41-2/h3-6,9,12,17,19-21,24H,7-8,10-11,13-16,18H2,1-2H3,(H,36,37)(H2,33,34,35)/t20-,24? | PDB
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| n/a | n/a | 58 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough
Curated by ChEMBL
| Assay Description
Inhibition of EGFR |
J Med Chem 53: 1413-37 (2010)
Article DOI: 10.1021/jm901132v
BindingDB Entry DOI: 10.7270/Q2VD6ZK0 |
More data for this
Ligand-Target Pair | |
Mast/stem cell growth factor receptor Kit
(Homo sapiens (Human)) | BDBM13530
(4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[...)Show SMILES CN1CCN(Cc2ccc(cc2)C(=O)Nc2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)CC1 Show InChI InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34) | PDB
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| n/a | n/a | 58 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough
Curated by ChEMBL
| Assay Description
Inhibition of KIT |
J Med Chem 53: 1413-37 (2010)
Article DOI: 10.1021/jm901132v
BindingDB Entry DOI: 10.7270/Q2VD6ZK0 |
More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50313647
(3-(2-(2-chlorobenzyl)-1H-benzo[d]imidazol-6-yl)-1-...)Show SMILES COCCCN1CCC(CC1)[C@H]1CC[C@@H](CC1)n1nc(-c2ccc3nc(Cc4ccccc4Cl)[nH]c3c2)c2c(N)ncnc12 Show InChI InChI=1S/C34H41ClN8O/c1-44-18-4-15-42-16-13-23(14-17-42)22-7-10-26(11-8-22)43-34-31(33(36)37-21-38-34)32(41-43)25-9-12-28-29(19-25)40-30(39-28)20-24-5-2-3-6-27(24)35/h2-3,5-6,9,12,19,21-23,26H,4,7-8,10-11,13-18,20H2,1H3,(H,39,40)(H2,36,37,38)/t22-,26? | PDB
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| n/a | n/a | 58 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough
Curated by ChEMBL
| Assay Description
Inhibition of EGFR |
J Med Chem 53: 1413-37 (2010)
Article DOI: 10.1021/jm901132v
BindingDB Entry DOI: 10.7270/Q2VD6ZK0 |
More data for this
Ligand-Target Pair | |
RAC-alpha serine/threonine-protein kinase AKT1
(Homo sapiens (Human)) | BDBM15169
(1-{1-[(4-{7-phenyl-1H-imidazo[4,5-g]quinoxalin-6-y...)Show SMILES O=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(cc2)-c2nc3cc4[nH]cnc4cc3nc2-c2ccccc2)CC1 Show InChI InChI=1S/C34H29N7O/c42-34-39-26-8-4-5-9-31(26)41(34)25-14-16-40(17-15-25)20-22-10-12-24(13-11-22)33-32(23-6-2-1-3-7-23)37-29-18-27-28(36-21-35-27)19-30(29)38-33/h1-13,18-19,21,25H,14-17,20H2,(H,35,36)(H,39,42) | PDB
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| n/a | n/a | 58 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough
Curated by ChEMBL
| Assay Description
Inhibition of Akt1 |
J Med Chem 53: 1413-37 (2010)
Article DOI: 10.1021/jm901132v
BindingDB Entry DOI: 10.7270/Q2VD6ZK0 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Serine/threonine-protein kinase AKT
(Homo sapiens (Human)) | BDBM50313650
(8-(4-(1-aminocyclobutyl)phenyl)-9-phenyl-[1,2,4]tr...)Show SMILES NC1(CCC1)c1ccc(cc1)-c1nc2ccn3c(n[nH]c3=O)c2cc1-c1ccccc1 Show InChI InChI=1S/C25H21N5O/c26-25(12-4-13-25)18-9-7-17(8-10-18)22-19(16-5-2-1-3-6-16)15-20-21(27-22)11-14-30-23(20)28-29-24(30)31/h1-3,5-11,14-15H,4,12-13,26H2,(H,29,31) | PDB
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| n/a | n/a | 65 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough
Curated by ChEMBL
| Assay Description
Inhibition of Akt3 |
J Med Chem 53: 1413-37 (2010)
Article DOI: 10.1021/jm901132v
BindingDB Entry DOI: 10.7270/Q2VD6ZK0 |
More data for this
Ligand-Target Pair | |
Mast/stem cell growth factor receptor Kit
(Homo sapiens (Human)) | BDBM16673
(4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamo...)Show SMILES CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1 Show InChI InChI=1S/C21H16ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31) | PDB
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| n/a | n/a | 68 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough
Curated by ChEMBL
| Assay Description
Inhibition of KIT |
J Med Chem 53: 1413-37 (2010)
Article DOI: 10.1021/jm901132v
BindingDB Entry DOI: 10.7270/Q2VD6ZK0 |
More data for this
Ligand-Target Pair | |
RAC-alpha serine/threonine-protein kinase AKT1
(Homo sapiens (Human)) | BDBM24989
(4-[1-ethyl-7-(piperidin-4-yloxy)-1H-imidazo[4,5-c]...)Show InChI InChI=1S/C15H19N7O2/c1-2-22-13-10(19-15(22)12-14(16)21-24-20-12)7-18-8-11(13)23-9-3-5-17-6-4-9/h7-9,17H,2-6H2,1H3,(H2,16,21) | PDB
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| n/a | n/a | 79 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough
Curated by ChEMBL
| Assay Description
Inhibition of Akt1 |
J Med Chem 53: 1413-37 (2010)
Article DOI: 10.1021/jm901132v
BindingDB Entry DOI: 10.7270/Q2VD6ZK0 |
More data for this
Ligand-Target Pair | |
Cyclin-Dependent Kinase 5 (CDK5)
(Homo sapiens (Human)) | BDBM50244787
((R)-2-(1-Hydroxybut-2-ylamino)-6-[3-(2-pyridyl)phe...)Show SMILES CC[C@H](CO)Nc1nc(Nc2cccc(c2)-c2ccccn2)c2ncn(C(C)C)c2n1 Show InChI InChI=1S/C23H27N7O/c1-4-17(13-31)27-23-28-21(20-22(29-23)30(14-25-20)15(2)3)26-18-9-7-8-16(12-18)19-10-5-6-11-24-19/h5-12,14-15,17,31H,4,13H2,1-3H3,(H2,26,27,28,29)/t17-/m1/s1 | PDB
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| n/a | n/a | 80 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough
Curated by ChEMBL
| Assay Description
Inhibition of CDK5 |
J Med Chem 53: 1413-37 (2010)
Article DOI: 10.1021/jm901132v
BindingDB Entry DOI: 10.7270/Q2VD6ZK0 |
More data for this
Ligand-Target Pair | |
Insulin-like growth factor I receptor
(Homo sapiens (Human)) | BDBM50313647
(3-(2-(2-chlorobenzyl)-1H-benzo[d]imidazol-6-yl)-1-...)Show SMILES COCCCN1CCC(CC1)[C@H]1CC[C@@H](CC1)n1nc(-c2ccc3nc(Cc4ccccc4Cl)[nH]c3c2)c2c(N)ncnc12 Show InChI InChI=1S/C34H41ClN8O/c1-44-18-4-15-42-16-13-23(14-17-42)22-7-10-26(11-8-22)43-34-31(33(36)37-21-38-34)32(41-43)25-9-12-28-29(19-25)40-30(39-28)20-24-5-2-3-6-27(24)35/h2-3,5-6,9,12,19,21-23,26H,4,7-8,10-11,13-18,20H2,1H3,(H,39,40)(H2,36,37,38)/t22-,26? | PDB
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| n/a | n/a | 81 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough
Curated by ChEMBL
| Assay Description
Inhibition of IGF1R |
J Med Chem 53: 1413-37 (2010)
Article DOI: 10.1021/jm901132v
BindingDB Entry DOI: 10.7270/Q2VD6ZK0 |
More data for this
Ligand-Target Pair | |
Insulin-like growth factor I receptor
(Homo sapiens (Human)) | BDBM50313648
(CHEMBL2374458 | trans-3-(2-(2-methoxybenzyl)-1H-be...)Show SMILES COc1ccccc1Cc1nc2ccc(cc2[nH]1)-c1nn([C@H]2CC[C@@H](CC2)C2CCN(C)CC2)c2ncnc(N)c12 Show InChI InChI=1S/C32H38N8O/c1-39-15-13-21(14-16-39)20-7-10-24(11-8-20)40-32-29(31(33)34-19-35-32)30(38-40)23-9-12-25-26(17-23)37-28(36-25)18-22-5-3-4-6-27(22)41-2/h3-6,9,12,17,19-21,24H,7-8,10-11,13-16,18H2,1-2H3,(H,36,37)(H2,33,34,35)/t20-,24? | PDB
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| n/a | n/a | 81 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough
Curated by ChEMBL
| Assay Description
Inhibition of IGF1R |
J Med Chem 53: 1413-37 (2010)
Article DOI: 10.1021/jm901132v
BindingDB Entry DOI: 10.7270/Q2VD6ZK0 |
More data for this
Ligand-Target Pair | |
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)
(Homo sapiens (Human)) | BDBM16673
(4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamo...)Show SMILES CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1 Show InChI InChI=1S/C21H16ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31) | PDB
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| n/a | n/a | 90 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough
Curated by ChEMBL
| Assay Description
Inhibition of VEGFR2 |
J Med Chem 53: 1413-37 (2010)
Article DOI: 10.1021/jm901132v
BindingDB Entry DOI: 10.7270/Q2VD6ZK0 |
More data for this
Ligand-Target Pair | |
Insulin receptor
(Homo sapiens (Human)) | BDBM50313651
(7-(3-(azetidin-1-ylmethyl)cyclobutyl)-5-(4-(benzyl...)Show SMILES Nc1ncnc2n(cc(-c3ccc(OCc4ccccc4)cc3)c12)[C@@H]1C[C@H](CN2CCC2)C1 Show InChI InChI=1S/C27H29N5O/c28-26-25-24(21-7-9-23(10-8-21)33-17-19-5-2-1-3-6-19)16-32(27(25)30-18-29-26)22-13-20(14-22)15-31-11-4-12-31/h1-3,5-10,16,18,20,22H,4,11-15,17H2,(H2,28,29,30)/t20-,22+ | PDB
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| n/a | n/a | 140 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough
Curated by ChEMBL
| Assay Description
Inhibition of INSR |
J Med Chem 53: 1413-37 (2010)
Article DOI: 10.1021/jm901132v
BindingDB Entry DOI: 10.7270/Q2VD6ZK0 |
More data for this
Ligand-Target Pair | |
Insulin-like growth factor I receptor
(Homo sapiens (Human)) | BDBM50313651
(7-(3-(azetidin-1-ylmethyl)cyclobutyl)-5-(4-(benzyl...)Show SMILES Nc1ncnc2n(cc(-c3ccc(OCc4ccccc4)cc3)c12)[C@@H]1C[C@H](CN2CCC2)C1 Show InChI InChI=1S/C27H29N5O/c28-26-25-24(21-7-9-23(10-8-21)33-17-19-5-2-1-3-6-19)16-32(27(25)30-18-29-26)22-13-20(14-22)15-31-11-4-12-31/h1-3,5-10,16,18,20,22H,4,11-15,17H2,(H2,28,29,30)/t20-,22+ | PDB
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| n/a | n/a | 150 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough
Curated by ChEMBL
| Assay Description
Inhibition of IGF1R |
J Med Chem 53: 1413-37 (2010)
Article DOI: 10.1021/jm901132v
BindingDB Entry DOI: 10.7270/Q2VD6ZK0 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase AKT2
(Homo sapiens (Human)) | BDBM50313649
(1-(1-(4-(5-(1-methyl-1H-tetrazol-5-yl)-3-phenylpyr...)Show SMILES Cn1nnnc1-c1cnc(-c2ccc(CN3CCC(CC3)n3c4ccccc4[nH]c3=O)cc2)c(c1)-c1ccccc1 Show InChI InChI=1S/C32H30N8O/c1-38-31(35-36-37-38)25-19-27(23-7-3-2-4-8-23)30(33-20-25)24-13-11-22(12-14-24)21-39-17-15-26(16-18-39)40-29-10-6-5-9-28(29)34-32(40)41/h2-14,19-20,26H,15-18,21H2,1H3,(H,34,41) | PDB
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| n/a | n/a | 157 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough
Curated by ChEMBL
| Assay Description
Inhibition of Akt2 |
J Med Chem 53: 1413-37 (2010)
Article DOI: 10.1021/jm901132v
BindingDB Entry DOI: 10.7270/Q2VD6ZK0 |
More data for this
Ligand-Target Pair | |
Mast/stem cell growth factor receptor Kit
(Homo sapiens (Human)) | BDBM50237710
(4-methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifl...)Show SMILES Cc1cn(cn1)-c1cc(NC(=O)c2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)cc(c1)C(F)(F)F Show InChI InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37) | PDB
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| n/a | n/a | 158 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough
Curated by ChEMBL
| Assay Description
Inhibition of KIT |
J Med Chem 53: 1413-37 (2010)
Article DOI: 10.1021/jm901132v
BindingDB Entry DOI: 10.7270/Q2VD6ZK0 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase AKT2
(Homo sapiens (Human)) | BDBM15169
(1-{1-[(4-{7-phenyl-1H-imidazo[4,5-g]quinoxalin-6-y...)Show SMILES O=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(cc2)-c2nc3cc4[nH]cnc4cc3nc2-c2ccccc2)CC1 Show InChI InChI=1S/C34H29N7O/c42-34-39-26-8-4-5-9-31(26)41(34)25-14-16-40(17-15-25)20-22-10-12-24(13-11-22)33-32(23-6-2-1-3-7-23)37-29-18-27-28(36-21-35-27)19-30(29)38-33/h1-13,18-19,21,25H,14-17,20H2,(H,35,36)(H,39,42) | PDB
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| n/a | n/a | 210 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough
Curated by ChEMBL
| Assay Description
Inhibition of Akt2 |
J Med Chem 53: 1413-37 (2010)
Article DOI: 10.1021/jm901132v
BindingDB Entry DOI: 10.7270/Q2VD6ZK0 |
More data for this
Ligand-Target Pair | |
Cyclin-dependent kinase 1
(Homo sapiens (Human)) | BDBM50244787
((R)-2-(1-Hydroxybut-2-ylamino)-6-[3-(2-pyridyl)phe...)Show SMILES CC[C@H](CO)Nc1nc(Nc2cccc(c2)-c2ccccn2)c2ncn(C(C)C)c2n1 Show InChI InChI=1S/C23H27N7O/c1-4-17(13-31)27-23-28-21(20-22(29-23)30(14-25-20)15(2)3)26-18-9-7-8-16(12-18)19-10-5-6-11-24-19/h5-12,14-15,17,31H,4,13H2,1-3H3,(H2,26,27,28,29)/t17-/m1/s1 | PDB
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| n/a | n/a | 220 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough
Curated by ChEMBL
| Assay Description
Inhibition of CDK1 |
J Med Chem 53: 1413-37 (2010)
Article DOI: 10.1021/jm901132v
BindingDB Entry DOI: 10.7270/Q2VD6ZK0 |
More data for this
Ligand-Target Pair | |
Receptor tyrosine-protein kinase erbB-2
(Homo sapiens (Human)) | BDBM5447
(CHEMBL939 | GEFITINIB | Iressa | N-(3-Chloro-4-flu...)Show SMILES COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 Show InChI InChI=1S/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27) | PDB
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| n/a | n/a | 240 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough
Curated by ChEMBL
| Assay Description
Inhibition of erbB2 |
J Med Chem 53: 1413-37 (2010)
Article DOI: 10.1021/jm901132v
BindingDB Entry DOI: 10.7270/Q2VD6ZK0 |
More data for this
Ligand-Target Pair | |
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)
(Homo sapiens (Human)) | BDBM50188749
(1-methyl-1-((5-(7-((4-methylpiperazin-1-yl)methyl)...)Show SMILES CN(Cc1ccc(s1)-c1[nH]nc-2c1Cc1ccc(CN3CCN(C)CC3)cc-21)C(=O)Nc1cccc(c1)C(F)(F)F Show InChI InChI=1S/C30H31F3N6OS/c1-37-10-12-39(13-11-37)17-19-6-7-20-15-25-27(24(20)14-19)35-36-28(25)26-9-8-23(41-26)18-38(2)29(40)34-22-5-3-4-21(16-22)30(31,32)33/h3-9,14,16H,10-13,15,17-18H2,1-2H3,(H,34,40)(H,35,36) | PDB
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| n/a | n/a | 259 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough
Curated by ChEMBL
| Assay Description
Inhibition of Tie2 |
J Med Chem 53: 1413-37 (2010)
Article DOI: 10.1021/jm901132v
BindingDB Entry DOI: 10.7270/Q2VD6ZK0 |
More data for this
Ligand-Target Pair | |
RAC-alpha serine/threonine-protein kinase AKT1
(Homo sapiens (Human)) | BDBM50313649
(1-(1-(4-(5-(1-methyl-1H-tetrazol-5-yl)-3-phenylpyr...)Show SMILES Cn1nnnc1-c1cnc(-c2ccc(CN3CCC(CC3)n3c4ccccc4[nH]c3=O)cc2)c(c1)-c1ccccc1 Show InChI InChI=1S/C32H30N8O/c1-38-31(35-36-37-38)25-19-27(23-7-3-2-4-8-23)30(33-20-25)24-13-11-22(12-14-24)21-39-17-15-26(16-18-39)40-29-10-6-5-9-28(29)34-32(40)41/h2-14,19-20,26H,15-18,21H2,1H3,(H,34,41) | PDB
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| n/a | n/a | 273 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough
Curated by ChEMBL
| Assay Description
Inhibition of Akt1 |
J Med Chem 53: 1413-37 (2010)
Article DOI: 10.1021/jm901132v
BindingDB Entry DOI: 10.7270/Q2VD6ZK0 |
More data for this
Ligand-Target Pair | |
Receptor tyrosine-protein kinase erbB-2
(Homo sapiens (Human)) | BDBM5446
(CHEMBL553 | ERLOTINIB HYDROCHLORIDE | Erlotinib | ...)Show InChI InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25) | PDB
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| n/a | n/a | 350 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough
Curated by ChEMBL
| Assay Description
Inhibition of erbB2 |
J Med Chem 53: 1413-37 (2010)
Article DOI: 10.1021/jm901132v
BindingDB Entry DOI: 10.7270/Q2VD6ZK0 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase AKT
(Homo sapiens (Human)) | BDBM24989
(4-[1-ethyl-7-(piperidin-4-yloxy)-1H-imidazo[4,5-c]...)Show InChI InChI=1S/C15H19N7O2/c1-2-22-13-10(19-15(22)12-14(16)21-24-20-12)7-18-8-11(13)23-9-3-5-17-6-4-9/h7-9,17H,2-6H2,1H3,(H2,16,21) | PDB
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| n/a | n/a | 398 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough
Curated by ChEMBL
| Assay Description
Inhibition of Akt3 |
J Med Chem 53: 1413-37 (2010)
Article DOI: 10.1021/jm901132v
BindingDB Entry DOI: 10.7270/Q2VD6ZK0 |
More data for this
Ligand-Target Pair | |
Dual-specificity tyrosine-phosphorylation regulated kinase 1A
(Homo sapiens (Human)) | BDBM50313641
(3,6-diamino-4-phenyl-1H-indazole-5-carbonitrile | ...)Show InChI InChI=1S/C14H11N5/c15-7-9-10(16)6-11-13(14(17)19-18-11)12(9)8-4-2-1-3-5-8/h1-6H,16H2,(H3,17,18,19) | PDB
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| n/a | n/a | 410 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough
Curated by ChEMBL
| Assay Description
Inhibition of DYRK1A |
J Med Chem 53: 1413-37 (2010)
Article DOI: 10.1021/jm901132v
BindingDB Entry DOI: 10.7270/Q2VD6ZK0 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase ABL1
(Homo sapiens (Human)) | BDBM13530
(4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[...)Show SMILES CN1CCN(Cc2ccc(cc2)C(=O)Nc2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)CC1 Show InChI InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34) | PDB
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| n/a | n/a | 658 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough
Curated by ChEMBL
| Assay Description
Inhibition of wild type Abl |
J Med Chem 53: 1413-37 (2010)
Article DOI: 10.1021/jm901132v
BindingDB Entry DOI: 10.7270/Q2VD6ZK0 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Rho-associated protein kinase 1
(Homo sapiens (Human)) | BDBM25014
(4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-[(3R...)Show SMILES CCn1c(nc2c(ncc(OC[C@@H]3CCCNC3)c12)C#CC(C)(C)O)-c1nonc1N Show InChI InChI=1S/C21H27N7O3/c1-4-28-18-15(30-12-13-6-5-9-23-10-13)11-24-14(7-8-21(2,3)29)16(18)25-20(28)17-19(22)27-31-26-17/h11,13,23,29H,4-6,9-10,12H2,1-3H3,(H2,22,27)/t13-/m1/s1 | PDB
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| n/a | n/a | 890 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough
Curated by ChEMBL
| Assay Description
Inhibition of ROCK1 |
J Med Chem 53: 1413-37 (2010)
Article DOI: 10.1021/jm901132v
BindingDB Entry DOI: 10.7270/Q2VD6ZK0 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase AKT2
(Homo sapiens (Human)) | BDBM24989
(4-[1-ethyl-7-(piperidin-4-yloxy)-1H-imidazo[4,5-c]...)Show InChI InChI=1S/C15H19N7O2/c1-2-22-13-10(19-15(22)12-14(16)21-24-20-12)7-18-8-11(13)23-9-3-5-17-6-4-9/h7-9,17H,2-6H2,1H3,(H2,16,21) | PDB
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| n/a | n/a | 1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough
Curated by ChEMBL
| Assay Description
Inhibition of Akt2 |
J Med Chem 53: 1413-37 (2010)
Article DOI: 10.1021/jm901132v
BindingDB Entry DOI: 10.7270/Q2VD6ZK0 |
More data for this
Ligand-Target Pair | |
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)
(Homo sapiens (Human)) | BDBM50313642
((Z)-5-(2-(naphthalen-1-yl)prop-1-enyl)furo[2,3-d]p...)Show InChI InChI=1S/C19H16N4O/c1-11(14-8-4-6-12-5-2-3-7-15(12)14)9-13-10-24-18-16(13)17(20)22-19(21)23-18/h2-10H,1H3,(H4,20,21,22,23)/b11-9- | PDB
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough
Curated by ChEMBL
| Assay Description
Inhibition of VEGFR2 |
J Med Chem 53: 1413-37 (2010)
Article DOI: 10.1021/jm901132v
BindingDB Entry DOI: 10.7270/Q2VD6ZK0 |
More data for this
Ligand-Target Pair | |
Breakpoint cluster region protein /Tyrosine-protein kinase ABL
(Homo sapiens (Human)) | BDBM50313643
((E)-4-(3-(hydroxyamino)-3-oxoprop-1-enyl)-N-(4-met...)Show SMILES Cc1ccc(NC(=O)c2ccc(\C=C\C(=O)NO)cc2)cc1Nc1nc(cs1)-c1cccnc1 Show InChI InChI=1S/C25H21N5O3S/c1-16-4-10-20(27-24(32)18-8-5-17(6-9-18)7-11-23(31)30-33)13-21(16)28-25-29-22(15-34-25)19-3-2-12-26-14-19/h2-15,33H,1H3,(H,27,32)(H,28,29)(H,30,31)/b11-7+ | PDB
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| n/a | n/a | 2.70E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough
Curated by ChEMBL
| Assay Description
Inhibition of wild type Bcr-Abl |
J Med Chem 53: 1413-37 (2010)
Article DOI: 10.1021/jm901132v
BindingDB Entry DOI: 10.7270/Q2VD6ZK0 |
More data for this
Ligand-Target Pair | |
Platelet-derived growth factor receptor beta
(Homo sapiens (Human)) | BDBM50313643
((E)-4-(3-(hydroxyamino)-3-oxoprop-1-enyl)-N-(4-met...)Show SMILES Cc1ccc(NC(=O)c2ccc(\C=C\C(=O)NO)cc2)cc1Nc1nc(cs1)-c1cccnc1 Show InChI InChI=1S/C25H21N5O3S/c1-16-4-10-20(27-24(32)18-8-5-17(6-9-18)7-11-23(31)30-33)13-21(16)28-25-29-22(15-34-25)19-3-2-12-26-14-19/h2-15,33H,1H3,(H,27,32)(H,28,29)(H,30,31)/b11-7+ | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 3.90E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough
Curated by ChEMBL
| Assay Description
Inhibition of PDGFRbeta |
J Med Chem 53: 1413-37 (2010)
Article DOI: 10.1021/jm901132v
BindingDB Entry DOI: 10.7270/Q2VD6ZK0 |
More data for this
Ligand-Target Pair | |
Glycogen synthase kinase-3 beta
(Homo sapiens (Human)) | BDBM50244787
((R)-2-(1-Hydroxybut-2-ylamino)-6-[3-(2-pyridyl)phe...)Show SMILES CC[C@H](CO)Nc1nc(Nc2cccc(c2)-c2ccccn2)c2ncn(C(C)C)c2n1 Show InChI InChI=1S/C23H27N7O/c1-4-17(13-31)27-23-28-21(20-22(29-23)30(14-25-20)15(2)3)26-18-9-7-8-16(12-18)19-10-5-6-11-24-19/h5-12,14-15,17,31H,4,13H2,1-3H3,(H2,26,27,28,29)/t17-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
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CHEMBL
PC cid
PC sid
UniChem
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| n/a | n/a | 4.10E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough
Curated by ChEMBL
| Assay Description
Inhibition of GSK3-beta |
J Med Chem 53: 1413-37 (2010)
Article DOI: 10.1021/jm901132v
BindingDB Entry DOI: 10.7270/Q2VD6ZK0 |
More data for this
Ligand-Target Pair | |
Ribosomal protein S6 kinase alpha 5
(Homo sapiens (Human)) | BDBM25014
(4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-[(3R...)Show SMILES CCn1c(nc2c(ncc(OC[C@@H]3CCCNC3)c12)C#CC(C)(C)O)-c1nonc1N Show InChI InChI=1S/C21H27N7O3/c1-4-28-18-15(30-12-13-6-5-9-23-10-13)11-24-14(7-8-21(2,3)29)16(18)25-20(28)17-19(22)27-31-26-17/h11,13,23,29H,4-6,9-10,12H2,1-3H3,(H2,22,27)/t13-/m1/s1 | PDB
MMDB
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Reactome pathway
KEGG
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PC cid
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UniChem
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| n/a | n/a | 8.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough
Curated by ChEMBL
| Assay Description
Inhibition of MSK1 |
J Med Chem 53: 1413-37 (2010)
Article DOI: 10.1021/jm901132v
BindingDB Entry DOI: 10.7270/Q2VD6ZK0 |
More data for this
Ligand-Target Pair | |
Dihydrofolate reductase
(Homo sapiens (Human)) | BDBM50313642
((Z)-5-(2-(naphthalen-1-yl)prop-1-enyl)furo[2,3-d]p...)Show InChI InChI=1S/C19H16N4O/c1-11(14-8-4-6-12-5-2-3-7-15(12)14)9-13-10-24-18-16(13)17(20)22-19(21)23-18/h2-10H,1H3,(H4,20,21,22,23)/b11-9- | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
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DrugBank
GoogleScholar
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough
Curated by ChEMBL
| Assay Description
Inhibition of DHFR |
J Med Chem 53: 1413-37 (2010)
Article DOI: 10.1021/jm901132v
BindingDB Entry DOI: 10.7270/Q2VD6ZK0 |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50256718
(9-phenyl-8-(4-((4-(5-(pyridin-2-yl)-1H-1,2,4-triaz...)Show SMILES C(N1CCC(CC1)c1nnc([nH]1)-c1ccccn1)c1ccc(cc1)-c1nc2ccn3cnnc3c2cc1-c1ccccc1 Show InChI InChI=1S/C34H29N9/c1-2-6-24(7-3-1)27-20-28-29(15-19-43-22-36-41-34(28)43)37-31(27)25-11-9-23(10-12-25)21-42-17-13-26(14-18-42)32-38-33(40-39-32)30-8-4-5-16-35-30/h1-12,15-16,19-20,22,26H,13-14,17-18,21H2,(H,38,39,40) | PDB
MMDB
Reactome pathway
KEGG
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| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough
Curated by ChEMBL
| Assay Description
Inhibition of ERG |
J Med Chem 53: 1413-37 (2010)
Article DOI: 10.1021/jm901132v
BindingDB Entry DOI: 10.7270/Q2VD6ZK0 |
More data for this
Ligand-Target Pair | |
Breakpoint cluster region protein /Tyrosine-protein kinase ABL
(Homo sapiens (Human)) | BDBM50313640
(CHEMBL1079113 | N-(4-methyl-3-(4-(6-methylpyridin-...)Show SMILES CN1CCN(Cc2ccc(cc2)C(=O)Nc2ccc(C)c(Nc3nccc(n3)-c3ccc(C)nc3)c2)CC1 Show InChI InChI=1S/C30H33N7O/c1-21-4-11-26(18-28(21)35-30-31-13-12-27(34-30)25-8-5-22(2)32-19-25)33-29(38)24-9-6-23(7-10-24)20-37-16-14-36(3)15-17-37/h4-13,18-19H,14-17,20H2,1-3H3,(H,33,38)(H,31,34,35) | PDB
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UniProtKB/SwissProt
GoogleScholar
| CHEMBL
PC cid
PC sid
UniChem
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PubMed
| n/a | n/a | 1.10E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough
Curated by ChEMBL
| Assay Description
Inhibition of wild type Bcr-Abl |
J Med Chem 53: 1413-37 (2010)
Article DOI: 10.1021/jm901132v
BindingDB Entry DOI: 10.7270/Q2VD6ZK0 |
More data for this
Ligand-Target Pair | |
Cyclin-Dependent Kinase 5 (CDK5)
(Homo sapiens (Human)) | BDBM50313641
(3,6-diamino-4-phenyl-1H-indazole-5-carbonitrile | ...)Show InChI InChI=1S/C14H11N5/c15-7-9-10(16)6-11-13(14(17)19-18-11)12(9)8-4-2-1-3-5-8/h1-6H,16H2,(H3,17,18,19) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
| CHEMBL
PC cid
PC sid
UniChem
| Article
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| n/a | n/a | 1.10E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough
Curated by ChEMBL
| Assay Description
Inhibition of CDK5 |
J Med Chem 53: 1413-37 (2010)
Article DOI: 10.1021/jm901132v
BindingDB Entry DOI: 10.7270/Q2VD6ZK0 |
More data for this
Ligand-Target Pair | |
Nitric oxide synthase, inducible
(Homo sapiens (Human)) | BDBM50275756
(4-(2-aminobenzo[d]thiazol-6-ylamino)-6-methyl-7-(2...)Show SMILES Cc1cc2c(Nc3ccc4nc(N)sc4c3)c(cnc2cc1OCCN1CCCCC1)C#N Show InChI InChI=1S/C25H26N6OS/c1-16-11-19-21(13-22(16)32-10-9-31-7-3-2-4-8-31)28-15-17(14-26)24(19)29-18-5-6-20-23(12-18)33-25(27)30-20/h5-6,11-13,15H,2-4,7-10H2,1H3,(H2,27,30)(H,28,29) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
B.MOAD
DrugBank
GoogleScholar
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 3.13E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough
Curated by ChEMBL
| Assay Description
Inhibition of iNOS |
J Med Chem 53: 1413-37 (2010)
Article DOI: 10.1021/jm901132v
BindingDB Entry DOI: 10.7270/Q2VD6ZK0 |
More data for this
Ligand-Target Pair | |
Insulin-like growth factor I receptor
(Homo sapiens (Human)) | BDBM50313651
(7-(3-(azetidin-1-ylmethyl)cyclobutyl)-5-(4-(benzyl...)Show SMILES Nc1ncnc2n(cc(-c3ccc(OCc4ccccc4)cc3)c12)[C@@H]1C[C@H](CN2CCC2)C1 Show InChI InChI=1S/C27H29N5O/c28-26-25-24(21-7-9-23(10-8-21)33-17-19-5-2-1-3-6-19)16-32(27(25)30-18-29-26)22-13-20(14-22)15-31-11-4-12-31/h1-3,5-10,16,18,20,22H,4,11-15,17H2,(H2,28,29,30)/t20-,22+ | PDB
MMDB
Reactome pathway
KEGG
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DrugBank
GoogleScholar
| CHEMBL
PC cid
PC sid
UniChem
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| n/a | n/a | n/a | n/a | 86 | n/a | n/a | n/a | n/a |
Schering-Plough
Curated by ChEMBL
| Assay Description
Inhibition of IGF1R in human TC71 cells assessed as inhibition of Akt phosphorylation by Western blot analysis |
J Med Chem 53: 1413-37 (2010)
Article DOI: 10.1021/jm901132v
BindingDB Entry DOI: 10.7270/Q2VD6ZK0 |
More data for this
Ligand-Target Pair | |
AP2-associated protein kinase 1
(Homo sapiens (Human)) | BDBM50273541
(CHEMBL516312 | N-(5-(4-cyanophenyl)-1H-pyrrolo[2,3...)Show SMILES O=C(Nc1c[nH]c2ncc(cc12)-c1ccc(cc1)C#N)c1cccnc1 Show InChI InChI=1S/C20H13N5O/c21-9-13-3-5-14(6-4-13)16-8-17-18(12-24-19(17)23-11-16)25-20(26)15-2-1-7-22-10-15/h1-8,10-12H,(H,23,24)(H,25,26) | PDB
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| n/a | n/a | n/a | 53 | n/a | n/a | n/a | n/a | n/a |
Schering-Plough
Curated by ChEMBL
| Assay Description
Inhibition of AAK1 |
J Med Chem 53: 1413-37 (2010)
Article DOI: 10.1021/jm901132v
BindingDB Entry DOI: 10.7270/Q2VD6ZK0 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Serine/threonine-protein kinase 11
(Homo sapiens (Human)) | BDBM50273541
(CHEMBL516312 | N-(5-(4-cyanophenyl)-1H-pyrrolo[2,3...)Show SMILES O=C(Nc1c[nH]c2ncc(cc12)-c1ccc(cc1)C#N)c1cccnc1 Show InChI InChI=1S/C20H13N5O/c21-9-13-3-5-14(6-4-13)16-8-17-18(12-24-19(17)23-11-16)25-20(26)15-2-1-7-22-10-15/h1-8,10-12H,(H,23,24)(H,25,26) | PDB
MMDB
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Reactome pathway
KEGG
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CHEMBL
PC cid
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| n/a | n/a | n/a | 380 | n/a | n/a | n/a | n/a | n/a |
Schering-Plough
Curated by ChEMBL
| Assay Description
Inhibition of LKB1 |
J Med Chem 53: 1413-37 (2010)
Article DOI: 10.1021/jm901132v
BindingDB Entry DOI: 10.7270/Q2VD6ZK0 |
More data for this
Ligand-Target Pair | |
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