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PubMed code 20832307

Compile data set for download or QSAR
Found 43 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
CDK2/Cyclin E/G1/S-specific cyclin E2


(Homo sapiens (Human))
BDBM50328264
PNG
(5-(2-chlorophenyl)-3-isopropyl-7-nitro-2,10-dihydr...)
Show SMILES CC(C)c1n[nH]c2Nc3ccc(cc3C(=Nc12)c1ccccc1Cl)[N+]([O-])=O |c:15|
Show InChI InChI=1S/C19H16ClN5O2/c1-10(2)16-18-19(24-23-16)21-15-8-7-11(25(26)27)9-13(15)17(22-18)12-5-3-4-6-14(12)20/h3-10H,1-2H3,(H2,21,23,24)
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n/an/a 10n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of CDK2-cyclin E


Bioorg Med Chem Lett 20: 5984-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.079
BindingDB Entry DOI: 10.7270/Q21C1X42
More data for this
Ligand-Target Pair
CDK2/Cyclin E/G1/S-specific cyclin E2


(Homo sapiens (Human))
BDBM50328256
PNG
(5-(2-fluorophenyl)-2,10-dihydrobenzo[e]pyrazolo[4,...)
Show SMILES Fc1ccccc1C1=Nc2cn[nH]c2Nc2ccc(cc12)C#N |t:8|
Show InChI InChI=1S/C17H10FN5/c18-13-4-2-1-3-11(13)16-12-7-10(8-19)5-6-14(12)22-17-15(21-16)9-20-23-17/h1-7,9H,(H2,20,22,23)
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n/an/a 16n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of CDK2-cyclin E


Bioorg Med Chem Lett 20: 5984-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.079
BindingDB Entry DOI: 10.7270/Q21C1X42
More data for this
Ligand-Target Pair
CDK2/Cyclin E/G1/S-specific cyclin E2


(Homo sapiens (Human))
BDBM50328279
PNG
(5-(2-fluorophenyl)-2,10-dihydrobenzo[e]pyrazolo[4,...)
Show SMILES NC(=O)c1ccc2Nc3[nH]ncc3N=C(c3ccccc3F)c2c1 |t:14|
Show InChI InChI=1S/C17H12FN5O/c18-12-4-2-1-3-10(12)15-11-7-9(16(19)24)5-6-13(11)22-17-14(21-15)8-20-23-17/h1-8H,(H2,19,24)(H2,20,22,23)
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n/an/a 17n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of CDK2-cyclin E


Bioorg Med Chem Lett 20: 5984-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.079
BindingDB Entry DOI: 10.7270/Q21C1X42
More data for this
Ligand-Target Pair
CDK2/Cyclin E/G1/S-specific cyclin E2


(Homo sapiens (Human))
BDBM50328267
PNG
(5-(2-chlorophenyl)-7-nitro-3-(1H-pyrrol-2-yl)-2,10...)
Show SMILES [O-][N+](=O)c1ccc2Nc3[nH]nc(-c4ccc[nH]4)c3N=C(c3ccccc3Cl)c2c1 |t:20|
Show InChI InChI=1S/C20H13ClN6O2/c21-14-5-2-1-4-12(14)17-13-10-11(27(28)29)7-8-15(13)23-20-19(24-17)18(25-26-20)16-6-3-9-22-16/h1-10,22H,(H2,23,25,26)
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n/an/a 20n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of CDK2-cyclin E


Bioorg Med Chem Lett 20: 5984-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.079
BindingDB Entry DOI: 10.7270/Q21C1X42
More data for this
Ligand-Target Pair
CDK2/Cyclin E/G1/S-specific cyclin E2


(Homo sapiens (Human))
BDBM50328280
PNG
(CHEMBL1258022 | N-(5-(2-chlorophenyl)-2,10-dihydro...)
Show SMILES CS(=O)(=O)Nc1ccc2Nc3[nH]ncc3N=C(c3ccccc3Cl)c2c1 |t:16|
Show InChI InChI=1S/C17H14ClN5O2S/c1-26(24,25)23-10-6-7-14-12(8-10)16(11-4-2-3-5-13(11)18)20-15-9-19-22-17(15)21-14/h2-9,23H,1H3,(H2,19,21,22)
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n/an/a 24n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of CDK2-cyclin E


Bioorg Med Chem Lett 20: 5984-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.079
BindingDB Entry DOI: 10.7270/Q21C1X42
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM50328258
PNG
(CHEMBL1257912 | N-(5-(2-chlorophenyl)-2,10-dihydro...)
Show SMILES CC(=O)Nc1ccc2Nc3[nH]ncc3N=C(c3ccccc3Cl)c2c1 |t:15|
Show InChI InChI=1S/C18H14ClN5O/c1-10(25)21-11-6-7-15-13(8-11)17(12-4-2-3-5-14(12)19)22-16-9-20-24-18(16)23-15/h2-9H,1H3,(H,21,25)(H2,20,23,24)
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n/an/a 33n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of KDR


Bioorg Med Chem Lett 20: 5984-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.079
BindingDB Entry DOI: 10.7270/Q21C1X42
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM50328257
PNG
(5-(2-chlorophenyl)-2,10-dihydrobenzo[e]pyrazolo[4,...)
Show SMILES Nc1ccc2Nc3[nH]ncc3N=C(c3ccccc3Cl)c2c1 |t:12|
Show InChI InChI=1S/C16H12ClN5/c17-12-4-2-1-3-10(12)15-11-7-9(18)5-6-13(11)21-16-14(20-15)8-19-22-16/h1-8H,18H2,(H2,19,21,22)
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n/an/a 34n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of KDR


Bioorg Med Chem Lett 20: 5984-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.079
BindingDB Entry DOI: 10.7270/Q21C1X42
More data for this
Ligand-Target Pair
CDK2/Cyclin E/G1/S-specific cyclin E2


(Homo sapiens (Human))
BDBM50328255
PNG
(5-(2-chlorophenyl)-3-methyl-7-nitro-2,10-dihydrobe...)
Show SMILES Cc1n[nH]c2Nc3ccc(cc3C(=Nc12)c1ccccc1Cl)[N+]([O-])=O |c:13|
Show InChI InChI=1S/C17H12ClN5O2/c1-9-15-17(22-21-9)19-14-7-6-10(23(24)25)8-12(14)16(20-15)11-4-2-3-5-13(11)18/h2-8H,1H3,(H2,19,21,22)
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n/an/a 35n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of CDK2-cyclin E


Bioorg Med Chem Lett 20: 5984-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.079
BindingDB Entry DOI: 10.7270/Q21C1X42
More data for this
Ligand-Target Pair
CDK2/Cyclin E/G1/S-specific cyclin E2


(Homo sapiens (Human))
BDBM50328258
PNG
(CHEMBL1257912 | N-(5-(2-chlorophenyl)-2,10-dihydro...)
Show SMILES CC(=O)Nc1ccc2Nc3[nH]ncc3N=C(c3ccccc3Cl)c2c1 |t:15|
Show InChI InChI=1S/C18H14ClN5O/c1-10(25)21-11-6-7-15-13(8-11)17(12-4-2-3-5-14(12)19)22-16-9-20-24-18(16)23-15/h2-9H,1H3,(H,21,25)(H2,20,23,24)
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n/an/a 38n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of CDK2-cyclin E


Bioorg Med Chem Lett 20: 5984-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.079
BindingDB Entry DOI: 10.7270/Q21C1X42
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM50328256
PNG
(5-(2-fluorophenyl)-2,10-dihydrobenzo[e]pyrazolo[4,...)
Show SMILES Fc1ccccc1C1=Nc2cn[nH]c2Nc2ccc(cc12)C#N |t:8|
Show InChI InChI=1S/C17H10FN5/c18-13-4-2-1-3-11(13)16-12-7-10(8-19)5-6-14(12)22-17-15(21-16)9-20-23-17/h1-7,9H,(H2,20,22,23)
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n/an/a 39n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of KDR


Bioorg Med Chem Lett 20: 5984-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.079
BindingDB Entry DOI: 10.7270/Q21C1X42
More data for this
Ligand-Target Pair
CDK2/Cyclin E/G1/S-specific cyclin E2


(Homo sapiens (Human))
BDBM50328274
PNG
(7-fluoro-5-(2-fluorophenyl)-3-methyl-2,10-dihydrob...)
Show SMILES Cc1n[nH]c2Nc3ccc(F)cc3C(=Nc12)c1ccccc1F |c:14|
Show InChI InChI=1S/C17H12F2N4/c1-9-15-17(23-22-9)20-14-7-6-10(18)8-12(14)16(21-15)11-4-2-3-5-13(11)19/h2-8H,1H3,(H2,20,22,23)
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n/an/a 40n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of CDK2-cyclin E


Bioorg Med Chem Lett 20: 5984-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.079
BindingDB Entry DOI: 10.7270/Q21C1X42
More data for this
Ligand-Target Pair
CDK2/Cyclin E/G1/S-specific cyclin E2


(Homo sapiens (Human))
BDBM50328281
PNG
(CHEMBL1258141 | N'-[5-(2-chlorophenyl)-2,10-dihydr...)
Show SMILES CN(C)S(=O)(=O)Nc1ccc2Nc3[nH]ncc3N=C(c3ccccc3Cl)c2c1 |t:18|
Show InChI InChI=1S/C18H17ClN6O2S/c1-25(2)28(26,27)24-11-7-8-15-13(9-11)17(12-5-3-4-6-14(12)19)21-16-10-20-23-18(16)22-15/h3-10,24H,1-2H3,(H2,20,22,23)
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n/an/a 46n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of CDK2-cyclin E


Bioorg Med Chem Lett 20: 5984-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.079
BindingDB Entry DOI: 10.7270/Q21C1X42
More data for this
Ligand-Target Pair
CDK2/Cyclin E/G1/S-specific cyclin E2


(Homo sapiens (Human))
BDBM50328269
PNG
(5-(2-chlorophenyl)-7-nitro-3-(pyridin-4-yl)-2,10-d...)
Show SMILES [O-][N+](=O)c1ccc2Nc3[nH]nc(c3N=C(c3ccccc3Cl)c2c1)-c1ccncc1 |t:14|
Show InChI InChI=1S/C21H13ClN6O2/c22-16-4-2-1-3-14(16)19-15-11-13(28(29)30)5-6-17(15)24-21-20(25-19)18(26-27-21)12-7-9-23-10-8-12/h1-11H,(H2,24,26,27)
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n/an/a 50n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of CDK2-cyclin E


Bioorg Med Chem Lett 20: 5984-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.079
BindingDB Entry DOI: 10.7270/Q21C1X42
More data for this
Ligand-Target Pair
CDK2/Cyclin E/G1/S-specific cyclin E2


(Homo sapiens (Human))
BDBM50328272
PNG
(5-(2-fluorophenyl)-3-methyl-2,10-dihydrobenzo[e]py...)
Show SMILES Cc1n[nH]c2Nc3ccccc3C(=Nc12)c1ccccc1F |c:13|
Show InChI InChI=1S/C17H13FN4/c1-10-15-17(22-21-10)19-14-9-5-3-7-12(14)16(20-15)11-6-2-4-8-13(11)18/h2-9H,1H3,(H2,19,21,22)
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n/an/a 64n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of CDK2-cyclin E


Bioorg Med Chem Lett 20: 5984-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.079
BindingDB Entry DOI: 10.7270/Q21C1X42
More data for this
Ligand-Target Pair
CDK2/Cyclin E/G1/S-specific cyclin E2


(Homo sapiens (Human))
BDBM50328260
PNG
(5-(2-chlorophenyl)-7-nitro-2,10-dihydrobenzo[e]pyr...)
Show SMILES [O-][N+](=O)c1ccc2Nc3[nH]ncc3N=C(c3ccccc3Cl)c2c1 |t:14|
Show InChI InChI=1S/C16H10ClN5O2/c17-12-4-2-1-3-10(12)15-11-7-9(22(23)24)5-6-13(11)20-16-14(19-15)8-18-21-16/h1-8H,(H2,18,20,21)
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n/an/a 70n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of CDK2-cyclin E


Bioorg Med Chem Lett 20: 5984-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.079
BindingDB Entry DOI: 10.7270/Q21C1X42
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM50328255
PNG
(5-(2-chlorophenyl)-3-methyl-7-nitro-2,10-dihydrobe...)
Show SMILES Cc1n[nH]c2Nc3ccc(cc3C(=Nc12)c1ccccc1Cl)[N+]([O-])=O |c:13|
Show InChI InChI=1S/C17H12ClN5O2/c1-9-15-17(22-21-9)19-14-7-6-10(23(24)25)8-12(14)16(20-15)11-4-2-3-5-13(11)18/h2-8H,1H3,(H2,19,21,22)
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n/an/a 72n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of KDR


Bioorg Med Chem Lett 20: 5984-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.079
BindingDB Entry DOI: 10.7270/Q21C1X42
More data for this
Ligand-Target Pair
CDK2/Cyclin E/G1/S-specific cyclin E2


(Homo sapiens (Human))
BDBM50328257
PNG
(5-(2-chlorophenyl)-2,10-dihydrobenzo[e]pyrazolo[4,...)
Show SMILES Nc1ccc2Nc3[nH]ncc3N=C(c3ccccc3Cl)c2c1 |t:12|
Show InChI InChI=1S/C16H12ClN5/c17-12-4-2-1-3-10(12)15-11-7-9(18)5-6-13(11)21-16-14(20-15)8-19-22-16/h1-8H,18H2,(H2,19,21,22)
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n/an/a 88n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of CDK2-cyclin E


Bioorg Med Chem Lett 20: 5984-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.079
BindingDB Entry DOI: 10.7270/Q21C1X42
More data for this
Ligand-Target Pair
CDK2/Cyclin E/G1/S-specific cyclin E2


(Homo sapiens (Human))
BDBM50328273
PNG
(7-fluoro-3-methyl-5-phenyl-2,10-dihydrobenzo[e]pyr...)
Show SMILES Cc1n[nH]c2Nc3ccc(F)cc3C(=Nc12)c1ccccc1 |c:14|
Show InChI InChI=1S/C17H13FN4/c1-10-15-17(22-21-10)19-14-8-7-12(18)9-13(14)16(20-15)11-5-3-2-4-6-11/h2-9H,1H3,(H2,19,21,22)
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n/an/a 93n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of CDK2-cyclin E


Bioorg Med Chem Lett 20: 5984-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.079
BindingDB Entry DOI: 10.7270/Q21C1X42
More data for this
Ligand-Target Pair
CDK2/Cyclin E/G1/S-specific cyclin E2


(Homo sapiens (Human))
BDBM50328271
PNG
(5-(2-chlorophenyl)-3-methyl-2,10-dihydrobenzo[e]py...)
Show SMILES Cc1n[nH]c2Nc3ccccc3C(=Nc12)c1ccccc1Cl |c:13|
Show InChI InChI=1S/C17H13ClN4/c1-10-15-17(22-21-10)19-14-9-5-3-7-12(14)16(20-15)11-6-2-4-8-13(11)18/h2-9H,1H3,(H2,19,21,22)
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n/an/a 105n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of CDK2-cyclin E


Bioorg Med Chem Lett 20: 5984-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.079
BindingDB Entry DOI: 10.7270/Q21C1X42
More data for this
Ligand-Target Pair
CDK2/Cyclin E/G1/S-specific cyclin E2


(Homo sapiens (Human))
BDBM50328270
PNG
(3-methyl-5-phenyl-2,10-dihydrobenzo[e]pyrazolo[4,3...)
Show SMILES Cc1n[nH]c2Nc3ccccc3C(=Nc12)c1ccccc1 |c:13|
Show InChI InChI=1S/C17H14N4/c1-11-15-17(21-20-11)18-14-10-6-5-9-13(14)16(19-15)12-7-3-2-4-8-12/h2-10H,1H3,(H2,18,20,21)
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n/an/a 115n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of CDK2-cyclin E


Bioorg Med Chem Lett 20: 5984-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.079
BindingDB Entry DOI: 10.7270/Q21C1X42
More data for this
Ligand-Target Pair
Focal adhesion kinase 1


(Homo sapiens (Human))
BDBM50328257
PNG
(5-(2-chlorophenyl)-2,10-dihydrobenzo[e]pyrazolo[4,...)
Show SMILES Nc1ccc2Nc3[nH]ncc3N=C(c3ccccc3Cl)c2c1 |t:12|
Show InChI InChI=1S/C16H12ClN5/c17-12-4-2-1-3-10(12)15-11-7-9(18)5-6-13(11)21-16-14(20-15)8-19-22-16/h1-8H,18H2,(H2,19,21,22)
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n/an/a 150n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of FAK


Bioorg Med Chem Lett 20: 5984-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.079
BindingDB Entry DOI: 10.7270/Q21C1X42
More data for this
Ligand-Target Pair
Focal adhesion kinase 1


(Homo sapiens (Human))
BDBM50328258
PNG
(CHEMBL1257912 | N-(5-(2-chlorophenyl)-2,10-dihydro...)
Show SMILES CC(=O)Nc1ccc2Nc3[nH]ncc3N=C(c3ccccc3Cl)c2c1 |t:15|
Show InChI InChI=1S/C18H14ClN5O/c1-10(25)21-11-6-7-15-13(8-11)17(12-4-2-3-5-14(12)19)22-16-9-20-24-18(16)23-15/h2-9H,1H3,(H,21,25)(H2,20,23,24)
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n/an/a 180n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of FAK


Bioorg Med Chem Lett 20: 5984-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.079
BindingDB Entry DOI: 10.7270/Q21C1X42
More data for this
Ligand-Target Pair
CDK2/Cyclin E/G1/S-specific cyclin E2


(Homo sapiens (Human))
BDBM50328277
PNG
(7-chloro-5-(2-fluorophenyl)-2,10-dihydrobenzo[e]py...)
Show SMILES Fc1ccccc1C1=Nc2cn[nH]c2Nc2ccc(Cl)cc12 |t:8|
Show InChI InChI=1S/C16H10ClFN4/c17-9-5-6-13-11(7-9)15(10-3-1-2-4-12(10)18)20-14-8-19-22-16(14)21-13/h1-8H,(H2,19,21,22)
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n/an/a 190n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of CDK2-cyclin E


Bioorg Med Chem Lett 20: 5984-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.079
BindingDB Entry DOI: 10.7270/Q21C1X42
More data for this
Ligand-Target Pair
CDK2/Cyclin E/G1/S-specific cyclin E2


(Homo sapiens (Human))
BDBM50328265
PNG
(5-(2-chlorophenyl)-7-nitro-3-phenyl-2,10-dihydrobe...)
Show SMILES [O-][N+](=O)c1ccc2Nc3[nH]nc(c3N=C(c3ccccc3Cl)c2c1)-c1ccccc1 |t:14|
Show InChI InChI=1S/C22H14ClN5O2/c23-17-9-5-4-8-15(17)20-16-12-14(28(29)30)10-11-18(16)24-22-21(25-20)19(26-27-22)13-6-2-1-3-7-13/h1-12H,(H2,24,26,27)
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n/an/a 210n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of CDK2-cyclin E


Bioorg Med Chem Lett 20: 5984-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.079
BindingDB Entry DOI: 10.7270/Q21C1X42
More data for this
Ligand-Target Pair
CDK2/Cyclin E/G1/S-specific cyclin E2


(Homo sapiens (Human))
BDBM50328262
PNG
(5-(2-chlorophenyl)-7-nitro-3-(trifluoromethyl)-2,1...)
Show SMILES [O-][N+](=O)c1ccc2Nc3[nH]nc(c3N=C(c3ccccc3Cl)c2c1)C(F)(F)F |t:14|
Show InChI InChI=1S/C17H9ClF3N5O2/c18-11-4-2-1-3-9(11)13-10-7-8(26(27)28)5-6-12(10)22-16-14(23-13)15(24-25-16)17(19,20)21/h1-7H,(H2,22,24,25)
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n/an/a 232n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of CDK2-cyclin E


Bioorg Med Chem Lett 20: 5984-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.079
BindingDB Entry DOI: 10.7270/Q21C1X42
More data for this
Ligand-Target Pair
CDK2/Cyclin E/G1/S-specific cyclin E2


(Homo sapiens (Human))
BDBM50328261
PNG
((5-(2-chlorophenyl)-7-nitro-2,10-dihydrobenzo[e]py...)
Show SMILES OCc1n[nH]c2Nc3ccc(cc3C(=Nc12)c1ccccc1Cl)[N+]([O-])=O |c:14|
Show InChI InChI=1S/C17H12ClN5O3/c18-12-4-2-1-3-10(12)15-11-7-9(23(25)26)5-6-13(11)19-17-16(20-15)14(8-24)21-22-17/h1-7,24H,8H2,(H2,19,21,22)
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n/an/a 238n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of CDK2-cyclin E


Bioorg Med Chem Lett 20: 5984-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.079
BindingDB Entry DOI: 10.7270/Q21C1X42
More data for this
Ligand-Target Pair
CDK2/Cyclin E/G1/S-specific cyclin E2


(Homo sapiens (Human))
BDBM50328263
PNG
(5-(2-chlorophenyl)-7-nitro-2,10-dihydrobenzo[e]pyr...)
Show SMILES NC(=O)c1n[nH]c2Nc3ccc(cc3C(=Nc12)c1ccccc1Cl)[N+]([O-])=O |c:15|
Show InChI InChI=1S/C17H11ClN6O3/c18-11-4-2-1-3-9(11)13-10-7-8(24(26)27)5-6-12(10)20-17-15(21-13)14(16(19)25)22-23-17/h1-7H,(H2,19,25)(H2,20,22,23)
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n/an/a 258n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of CDK2-cyclin E


Bioorg Med Chem Lett 20: 5984-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.079
BindingDB Entry DOI: 10.7270/Q21C1X42
More data for this
Ligand-Target Pair
CDK2/Cyclin E/G1/S-specific cyclin E2


(Homo sapiens (Human))
BDBM50328268
PNG
(5-(2-chlorophenyl)-7-nitro-3-(pyridin-3-yl)-2,10-d...)
Show SMILES [O-][N+](=O)c1ccc2Nc3[nH]nc(c3N=C(c3ccccc3Cl)c2c1)-c1cccnc1 |t:14|
Show InChI InChI=1S/C21H13ClN6O2/c22-16-6-2-1-5-14(16)19-15-10-13(28(29)30)7-8-17(15)24-21-20(25-19)18(26-27-21)12-4-3-9-23-11-12/h1-11H,(H2,24,26,27)
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n/an/a 300n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of CDK2-cyclin E


Bioorg Med Chem Lett 20: 5984-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.079
BindingDB Entry DOI: 10.7270/Q21C1X42
More data for this
Ligand-Target Pair
CDK2/Cyclin E/G1/S-specific cyclin E2


(Homo sapiens (Human))
BDBM50328278
PNG
(5-(2-chlorophenyl)-7-methoxy-2,10-dihydrobenzo[e]p...)
Show SMILES COc1ccc2Nc3[nH]ncc3N=C(c3ccccc3Cl)c2c1 |t:13|
Show InChI InChI=1S/C17H13ClN4O/c1-23-10-6-7-14-12(8-10)16(11-4-2-3-5-13(11)18)20-15-9-19-22-17(15)21-14/h2-9H,1H3,(H2,19,21,22)
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n/an/a 320n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of CDK2-cyclin E


Bioorg Med Chem Lett 20: 5984-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.079
BindingDB Entry DOI: 10.7270/Q21C1X42
More data for this
Ligand-Target Pair
CDK2/Cyclin E/G1/S-specific cyclin E2


(Homo sapiens (Human))
BDBM50328276
PNG
(7-chloro-5-(2-chlorophenyl)-2,10-dihydrobenzo[e]py...)
Show SMILES Clc1ccc2Nc3[nH]ncc3N=C(c3ccccc3Cl)c2c1 |t:12|
Show InChI InChI=1S/C16H10Cl2N4/c17-9-5-6-13-11(7-9)15(10-3-1-2-4-12(10)18)20-14-8-19-22-16(14)21-13/h1-8H,(H2,19,21,22)
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n/an/a 440n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of CDK2-cyclin E


Bioorg Med Chem Lett 20: 5984-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.079
BindingDB Entry DOI: 10.7270/Q21C1X42
More data for this
Ligand-Target Pair
CDK2/Cyclin E/G1/S-specific cyclin E2


(Homo sapiens (Human))
BDBM50328275
PNG
(7-chloro-5-phenyl-2,10-dihydrobenzo[e]pyrazolo[4,3...)
Show SMILES Clc1ccc2Nc3[nH]ncc3N=C(c3ccccc3)c2c1 |t:12|
Show InChI InChI=1S/C16H11ClN4/c17-11-6-7-13-12(8-11)15(10-4-2-1-3-5-10)19-14-9-18-21-16(14)20-13/h1-9H,(H2,18,20,21)
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n/an/a 490n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of CDK2-cyclin E


Bioorg Med Chem Lett 20: 5984-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.079
BindingDB Entry DOI: 10.7270/Q21C1X42
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50328258
PNG
(CHEMBL1257912 | N-(5-(2-chlorophenyl)-2,10-dihydro...)
Show SMILES CC(=O)Nc1ccc2Nc3[nH]ncc3N=C(c3ccccc3Cl)c2c1 |t:15|
Show InChI InChI=1S/C18H14ClN5O/c1-10(25)21-11-6-7-15-13(8-11)17(12-4-2-3-5-14(12)19)22-16-9-20-24-18(16)23-15/h2-9H,1H3,(H,21,25)(H2,20,23,24)
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n/an/a 726n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of EGFR


Bioorg Med Chem Lett 20: 5984-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.079
BindingDB Entry DOI: 10.7270/Q21C1X42
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50328258
PNG
(CHEMBL1257912 | N-(5-(2-chlorophenyl)-2,10-dihydro...)
Show SMILES CC(=O)Nc1ccc2Nc3[nH]ncc3N=C(c3ccccc3Cl)c2c1 |t:15|
Show InChI InChI=1S/C18H14ClN5O/c1-10(25)21-11-6-7-15-13(8-11)17(12-4-2-3-5-14(12)19)22-16-9-20-24-18(16)23-15/h2-9H,1H3,(H,21,25)(H2,20,23,24)
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n/an/a 930n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of Src


Bioorg Med Chem Lett 20: 5984-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.079
BindingDB Entry DOI: 10.7270/Q21C1X42
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50328257
PNG
(5-(2-chlorophenyl)-2,10-dihydrobenzo[e]pyrazolo[4,...)
Show SMILES Nc1ccc2Nc3[nH]ncc3N=C(c3ccccc3Cl)c2c1 |t:12|
Show InChI InChI=1S/C16H12ClN5/c17-12-4-2-1-3-10(12)15-11-7-9(18)5-6-13(11)21-16-14(20-15)8-19-22-16/h1-8H,18H2,(H2,19,21,22)
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n/an/a 989n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of EGFR


Bioorg Med Chem Lett 20: 5984-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.079
BindingDB Entry DOI: 10.7270/Q21C1X42
More data for this
Ligand-Target Pair
Focal adhesion kinase 1


(Homo sapiens (Human))
BDBM50328256
PNG
(5-(2-fluorophenyl)-2,10-dihydrobenzo[e]pyrazolo[4,...)
Show SMILES Fc1ccccc1C1=Nc2cn[nH]c2Nc2ccc(cc12)C#N |t:8|
Show InChI InChI=1S/C17H10FN5/c18-13-4-2-1-3-11(13)16-12-7-10(8-19)5-6-14(12)22-17-15(21-16)9-20-23-17/h1-7,9H,(H2,20,22,23)
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n/an/a 1.20E+3n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of FAK


Bioorg Med Chem Lett 20: 5984-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.079
BindingDB Entry DOI: 10.7270/Q21C1X42
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50328257
PNG
(5-(2-chlorophenyl)-2,10-dihydrobenzo[e]pyrazolo[4,...)
Show SMILES Nc1ccc2Nc3[nH]ncc3N=C(c3ccccc3Cl)c2c1 |t:12|
Show InChI InChI=1S/C16H12ClN5/c17-12-4-2-1-3-10(12)15-11-7-9(18)5-6-13(11)21-16-14(20-15)8-19-22-16/h1-8H,18H2,(H2,19,21,22)
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n/an/a 1.84E+3n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of Src


Bioorg Med Chem Lett 20: 5984-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.079
BindingDB Entry DOI: 10.7270/Q21C1X42
More data for this
Ligand-Target Pair
CDK2/Cyclin E/G1/S-specific cyclin E2


(Homo sapiens (Human))
BDBM50328259
PNG
(6-(thiophen-2-yl)-4-(trifluoromethyl)-1H-pyrazolo[...)
Show SMILES Nc1n[nH]c2nc(cc(c12)C(F)(F)F)-c1cccs1
Show InChI InChI=1S/C11H7F3N4S/c12-11(13,14)5-4-6(7-2-1-3-19-7)16-10-8(5)9(15)17-18-10/h1-4H,(H3,15,16,17,18)
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n/an/a 2.00E+3n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of CDK2-cyclin E


Bioorg Med Chem Lett 20: 5984-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.079
BindingDB Entry DOI: 10.7270/Q21C1X42
More data for this
Ligand-Target Pair
CDK2/Cyclin E/G1/S-specific cyclin E2


(Homo sapiens (Human))
BDBM50328266
PNG
(5-(2-chlorophenyl)-7-nitro-3-phenethyl-2,10-dihydr...)
Show SMILES [O-][N+](=O)c1ccc2Nc3[nH]nc(CCc4ccccc4)c3N=C(c3ccccc3Cl)c2c1 |t:23|
Show InChI InChI=1S/C24H18ClN5O2/c25-19-9-5-4-8-17(19)22-18-14-16(30(31)32)11-13-20(18)26-24-23(27-22)21(28-29-24)12-10-15-6-2-1-3-7-15/h1-9,11,13-14H,10,12H2,(H2,26,28,29)
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n/an/a 5.00E+3n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of CDK2-cyclin E


Bioorg Med Chem Lett 20: 5984-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.079
BindingDB Entry DOI: 10.7270/Q21C1X42
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50328256
PNG
(5-(2-fluorophenyl)-2,10-dihydrobenzo[e]pyrazolo[4,...)
Show SMILES Fc1ccccc1C1=Nc2cn[nH]c2Nc2ccc(cc12)C#N |t:8|
Show InChI InChI=1S/C17H10FN5/c18-13-4-2-1-3-11(13)16-12-7-10(8-19)5-6-14(12)22-17-15(21-16)9-20-23-17/h1-7,9H,(H2,20,22,23)
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n/an/a 5.40E+3n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of Src


Bioorg Med Chem Lett 20: 5984-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.079
BindingDB Entry DOI: 10.7270/Q21C1X42
More data for this
Ligand-Target Pair
Focal adhesion kinase 1


(Homo sapiens (Human))
BDBM50328255
PNG
(5-(2-chlorophenyl)-3-methyl-7-nitro-2,10-dihydrobe...)
Show SMILES Cc1n[nH]c2Nc3ccc(cc3C(=Nc12)c1ccccc1Cl)[N+]([O-])=O |c:13|
Show InChI InChI=1S/C17H12ClN5O2/c1-9-15-17(22-21-9)19-14-7-6-10(23(24)25)8-12(14)16(20-15)11-4-2-3-5-13(11)18/h2-8H,1H3,(H2,19,21,22)
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n/an/a 6.90E+3n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of FAK


Bioorg Med Chem Lett 20: 5984-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.079
BindingDB Entry DOI: 10.7270/Q21C1X42
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50328255
PNG
(5-(2-chlorophenyl)-3-methyl-7-nitro-2,10-dihydrobe...)
Show SMILES Cc1n[nH]c2Nc3ccc(cc3C(=Nc12)c1ccccc1Cl)[N+]([O-])=O |c:13|
Show InChI InChI=1S/C17H12ClN5O2/c1-9-15-17(22-21-9)19-14-7-6-10(23(24)25)8-12(14)16(20-15)11-4-2-3-5-13(11)18/h2-8H,1H3,(H2,19,21,22)
PDB
MMDB

KEGG

UniProtKB/SwissProt

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CHEMBL
MMDB
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of EGFR


Bioorg Med Chem Lett 20: 5984-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.079
BindingDB Entry DOI: 10.7270/Q21C1X42
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50328256
PNG
(5-(2-fluorophenyl)-2,10-dihydrobenzo[e]pyrazolo[4,...)
Show SMILES Fc1ccccc1C1=Nc2cn[nH]c2Nc2ccc(cc12)C#N |t:8|
Show InChI InChI=1S/C17H10FN5/c18-13-4-2-1-3-11(13)16-12-7-10(8-19)5-6-14(12)22-17-15(21-16)9-20-23-17/h1-7,9H,(H2,20,22,23)
PDB
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PubMed
n/an/a 1.09E+4n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of EGFR


Bioorg Med Chem Lett 20: 5984-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.079
BindingDB Entry DOI: 10.7270/Q21C1X42
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50328255
PNG
(5-(2-chlorophenyl)-3-methyl-7-nitro-2,10-dihydrobe...)
Show SMILES Cc1n[nH]c2Nc3ccc(cc3C(=Nc12)c1ccccc1Cl)[N+]([O-])=O |c:13|
Show InChI InChI=1S/C17H12ClN5O2/c1-9-15-17(22-21-9)19-14-7-6-10(23(24)25)8-12(14)16(20-15)11-4-2-3-5-13(11)18/h2-8H,1H3,(H2,19,21,22)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>6.00E+4n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of Src


Bioorg Med Chem Lett 20: 5984-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.079
BindingDB Entry DOI: 10.7270/Q21C1X42
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%