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PubMed code 19821562

Compile data set for download or QSAR
Found 34 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
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM50299488
PNG
(CHEMBL565467 | {4-(1-Benzyl-1H-indazol-5-ylamino)-...)
Show SMILES CCC1=C2C(N=C1NC(=O)O[C@H]1CC[C@H](N)CC1)N=CN=C2Nc1ccc2n(Cc3ccccc3)ncc2c1 |r,wU:11.11,wD:14.15,c:5,20,22,t:2,(-3.88,-32.47,;-4.85,-33.66,;-4.3,-35.1,;-2.81,-35.51,;-2.73,-37.06,;-4.18,-37.6,;-5.15,-36.4,;-6.69,-36.47,;-7.4,-37.84,;-6.56,-39.14,;-8.93,-37.92,;-9.64,-39.29,;-8.8,-40.58,;-9.51,-41.95,;-11.05,-42.02,;-11.77,-43.39,;-11.89,-40.72,;-11.18,-39.36,;-1.37,-37.75,;-.08,-36.93,;-.15,-35.39,;-1.52,-34.68,;-1.59,-33.14,;-.29,-32.31,;-.37,-30.78,;.92,-29.94,;2.3,-30.65,;3.74,-30.11,;4.14,-28.62,;5.64,-28.24,;6.72,-29.34,;8.21,-28.95,;8.62,-27.47,;7.53,-26.37,;6.04,-26.76,;4.7,-31.31,;3.85,-32.59,;2.37,-32.19,;1.07,-33.02,)|
Show InChI InChI=1S/C29H32N8O2/c1-2-23-25-27(31-17-32-28(25)35-26(23)36-29(38)39-22-11-8-20(30)9-12-22)34-21-10-13-24-19(14-21)15-33-37(24)16-18-6-4-3-5-7-18/h3-7,10,13-15,17,20,22,28H,2,8-9,11-12,16,30H2,1H3,(H,31,32,34)(H,35,36,38)/t20-,22-,28?
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n/an/a 18n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HER2 expressed in Sf9 cells by liquid scintillation counting

J Med Chem 52: 6527-30 (2009)


Article DOI: 10.1021/jm9010065
BindingDB Entry DOI: 10.7270/Q2542PH9
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM50299487
PNG
(CHEMBL565714 | {4-(1-Benzyl-1H-indazol-5-ylamino)-...)
Show SMILES CCC1=C2C(N=C1NC(=O)OCCN1CCNCC1)N=CN=C2Nc1ccc2n(Cc3ccccc3)ncc2c1 |c:5,21,23,t:2|
Show InChI InChI=1S/C29H33N9O2/c1-2-23-25-27(34-22-8-9-24-21(16-22)17-33-38(24)18-20-6-4-3-5-7-20)31-19-32-28(25)35-26(23)36-29(39)40-15-14-37-12-10-30-11-13-37/h3-9,16-17,19,28,30H,2,10-15,18H2,1H3,(H,31,32,34)(H,35,36,39)
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n/an/a 18n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HER2 expressed in Sf9 cells by liquid scintillation counting

J Med Chem 52: 6527-30 (2009)


Article DOI: 10.1021/jm9010065
BindingDB Entry DOI: 10.7270/Q2542PH9
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50299489
PNG
(CHEMBL567197 | {4-(1-Benzyl-1H-indazol-5-ylamino)-...)
Show SMILES CCC1=C2C(N=C1NC(=O)O[C@H]1CC[C@@](C)(N)CC1)N=CN=C2Nc1ccc2n(Cc3ccccc3)ncc2c1 |r,wU:11.11,14.16,wD:14.15,c:5,21,23,t:2,(15.77,-33.64,;14.8,-34.84,;15.34,-36.28,;16.84,-36.68,;16.91,-38.23,;15.46,-38.78,;14.49,-37.57,;12.96,-37.65,;12.25,-39.02,;13.09,-40.31,;10.71,-39.09,;10.01,-40.46,;10.84,-41.75,;10.13,-43.12,;8.59,-43.19,;7.05,-43.18,;9.35,-44.52,;7.76,-41.89,;8.47,-40.53,;18.28,-38.93,;19.57,-38.1,;19.49,-36.56,;18.13,-35.85,;18.06,-34.31,;19.35,-33.48,;19.28,-31.95,;20.57,-31.12,;21.94,-31.82,;23.38,-31.28,;23.79,-29.8,;25.28,-29.41,;26.36,-30.51,;27.85,-30.13,;28.26,-28.64,;27.17,-27.54,;25.69,-27.93,;24.34,-32.49,;23.5,-33.77,;22.01,-33.36,;20.72,-34.19,)|
Show InChI InChI=1S/C30H34N8O2/c1-3-23-25-27(35-21-9-10-24-20(15-21)16-34-38(24)17-19-7-5-4-6-8-19)32-18-33-28(25)36-26(23)37-29(39)40-22-11-13-30(2,31)14-12-22/h4-10,15-16,18,22,28H,3,11-14,17,31H2,1-2H3,(H,32,33,35)(H,36,37,39)/t22-,28?,30+
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n/an/a 19n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HER1 expressed in Sf9 cells by liquid scintillation counting

J Med Chem 52: 6527-30 (2009)


Article DOI: 10.1021/jm9010065
BindingDB Entry DOI: 10.7270/Q2542PH9
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM50299489
PNG
(CHEMBL567197 | {4-(1-Benzyl-1H-indazol-5-ylamino)-...)
Show SMILES CCC1=C2C(N=C1NC(=O)O[C@H]1CC[C@@](C)(N)CC1)N=CN=C2Nc1ccc2n(Cc3ccccc3)ncc2c1 |r,wU:11.11,14.16,wD:14.15,c:5,21,23,t:2,(15.77,-33.64,;14.8,-34.84,;15.34,-36.28,;16.84,-36.68,;16.91,-38.23,;15.46,-38.78,;14.49,-37.57,;12.96,-37.65,;12.25,-39.02,;13.09,-40.31,;10.71,-39.09,;10.01,-40.46,;10.84,-41.75,;10.13,-43.12,;8.59,-43.19,;7.05,-43.18,;9.35,-44.52,;7.76,-41.89,;8.47,-40.53,;18.28,-38.93,;19.57,-38.1,;19.49,-36.56,;18.13,-35.85,;18.06,-34.31,;19.35,-33.48,;19.28,-31.95,;20.57,-31.12,;21.94,-31.82,;23.38,-31.28,;23.79,-29.8,;25.28,-29.41,;26.36,-30.51,;27.85,-30.13,;28.26,-28.64,;27.17,-27.54,;25.69,-27.93,;24.34,-32.49,;23.5,-33.77,;22.01,-33.36,;20.72,-34.19,)|
Show InChI InChI=1S/C30H34N8O2/c1-3-23-25-27(35-21-9-10-24-20(15-21)16-34-38(24)17-19-7-5-4-6-8-19)32-18-33-28(25)36-26(23)37-29(39)40-22-11-13-30(2,31)14-12-22/h4-10,15-16,18,22,28H,3,11-14,17,31H2,1-2H3,(H,32,33,35)(H,36,37,39)/t22-,28?,30+
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n/an/a 20n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HER2 expressed in Sf9 cells by liquid scintillation counting

J Med Chem 52: 6527-30 (2009)


Article DOI: 10.1021/jm9010065
BindingDB Entry DOI: 10.7270/Q2542PH9
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50299487
PNG
(CHEMBL565714 | {4-(1-Benzyl-1H-indazol-5-ylamino)-...)
Show SMILES CCC1=C2C(N=C1NC(=O)OCCN1CCNCC1)N=CN=C2Nc1ccc2n(Cc3ccccc3)ncc2c1 |c:5,21,23,t:2|
Show InChI InChI=1S/C29H33N9O2/c1-2-23-25-27(34-22-8-9-24-21(16-22)17-33-38(24)18-20-6-4-3-5-7-20)31-19-32-28(25)35-26(23)36-29(39)40-15-14-37-12-10-30-11-13-37/h3-9,16-17,19,28,30H,2,10-15,18H2,1H3,(H,31,32,34)(H,35,36,39)
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n/an/a 21n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HER1 expressed in Sf9 cells by liquid scintillation counting

J Med Chem 52: 6527-30 (2009)


Article DOI: 10.1021/jm9010065
BindingDB Entry DOI: 10.7270/Q2542PH9
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM50299490
PNG
(CHEMBL567873 | {4-(1-Benzyl-1H-indazol-5-ylamino)-...)
Show SMILES CCC1=C2C(N=C1NC(=O)OC[C@@H]1COCCN1)N=CN=C2Nc1ccc2n(Cc3ccccc3)ncc2c1 |r,c:5,20,22,t:2|
Show InChI InChI=1S/C28H30N8O3/c1-2-22-24-26(30-17-31-27(24)34-25(22)35-28(37)39-16-21-15-38-11-10-29-21)33-20-8-9-23-19(12-20)13-32-36(23)14-18-6-4-3-5-7-18/h3-9,12-13,17,21,27,29H,2,10-11,14-16H2,1H3,(H,30,31,33)(H,34,35,37)/t21-,27?/m0/s1
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n/an/a 21n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HER2 expressed in Sf9 cells by liquid scintillation counting

J Med Chem 52: 6527-30 (2009)


Article DOI: 10.1021/jm9010065
BindingDB Entry DOI: 10.7270/Q2542PH9
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM50333373
PNG
(CHEMBL1645462 | [4-[[1-(3-fluorophenyl)methyl]-1H-...)
Show SMILES Cc1c(NC(=O)OC[C@@H]2COCCN2)cn2ncnc(Nc3ccc4n(Cc5cccc(F)c5)ncc4c3)c12 |r|
Show InChI InChI=1S/C27H27FN8O3/c1-17-23(34-27(37)39-15-22-14-38-8-7-29-22)13-36-25(17)26(30-16-32-36)33-21-5-6-24-19(10-21)11-31-35(24)12-18-3-2-4-20(28)9-18/h2-6,9-11,13,16,22,29H,7-8,12,14-15H2,1H3,(H,34,37)(H,30,32,33)/t22-/m0/s1
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n/an/a 22n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HER2 expressed in Sf9 cells by liquid scintillation counting

J Med Chem 52: 6527-30 (2009)


Article DOI: 10.1021/jm9010065
BindingDB Entry DOI: 10.7270/Q2542PH9
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM50299491
PNG
(CHEMBL583403 | [4-[[1-(3-fluorophenyl)methyl]-1H-i...)
Show SMILES CCC1=C2C(N=C1NC(=O)OC[C@@H]1COCCN1)N=CN=C2Nc1ccc2n(Cc3cccc(F)c3)ncc2c1 |r,c:5,20,22,t:2|
Show InChI InChI=1S/C28H29FN8O3/c1-2-22-24-26(31-16-32-27(24)35-25(22)36-28(38)40-15-21-14-39-9-8-30-21)34-20-6-7-23-18(11-20)12-33-37(23)13-17-4-3-5-19(29)10-17/h3-7,10-12,16,21,27,30H,2,8-9,13-15H2,1H3,(H,31,32,34)(H,35,36,38)/t21-,27?/m0/s1
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n/an/a 22n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HER2 expressed in Sf9 cells by liquid scintillation counting

J Med Chem 52: 6527-30 (2009)


Article DOI: 10.1021/jm9010065
BindingDB Entry DOI: 10.7270/Q2542PH9
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM50299492
PNG
(CHEMBL583218 | {4-(1-Benzyl-1H-indazol-5-ylamino)-...)
Show SMILES CCC1=C2C(N=C1NC(=O)OCC1CCNCC1)N=CN=C2Nc1ccc2n(Cc3ccccc3)ncc2c1 |c:5,20,22,t:2|
Show InChI InChI=1S/C29H32N8O2/c1-2-23-25-27(31-18-32-28(25)35-26(23)36-29(38)39-17-20-10-12-30-13-11-20)34-22-8-9-24-21(14-22)15-33-37(24)16-19-6-4-3-5-7-19/h3-9,14-15,18,20,28,30H,2,10-13,16-17H2,1H3,(H,31,32,34)(H,35,36,38)
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n/an/a 23n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HER2 expressed in Sf9 cells by liquid scintillation counting

J Med Chem 52: 6527-30 (2009)


Article DOI: 10.1021/jm9010065
BindingDB Entry DOI: 10.7270/Q2542PH9
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50299491
PNG
(CHEMBL583403 | [4-[[1-(3-fluorophenyl)methyl]-1H-i...)
Show SMILES CCC1=C2C(N=C1NC(=O)OC[C@@H]1COCCN1)N=CN=C2Nc1ccc2n(Cc3cccc(F)c3)ncc2c1 |r,c:5,20,22,t:2|
Show InChI InChI=1S/C28H29FN8O3/c1-2-22-24-26(31-16-32-27(24)35-25(22)36-28(38)40-15-21-14-39-9-8-30-21)34-20-6-7-23-18(11-20)12-33-37(23)13-17-4-3-5-19(29)10-17/h3-7,10-12,16,21,27,30H,2,8-9,13-15H2,1H3,(H,31,32,34)(H,35,36,38)/t21-,27?/m0/s1
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n/an/a 23n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HER1 expressed in Sf9 cells by liquid scintillation counting

J Med Chem 52: 6527-30 (2009)


Article DOI: 10.1021/jm9010065
BindingDB Entry DOI: 10.7270/Q2542PH9
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50299488
PNG
(CHEMBL565467 | {4-(1-Benzyl-1H-indazol-5-ylamino)-...)
Show SMILES CCC1=C2C(N=C1NC(=O)O[C@H]1CC[C@H](N)CC1)N=CN=C2Nc1ccc2n(Cc3ccccc3)ncc2c1 |r,wU:11.11,wD:14.15,c:5,20,22,t:2,(-3.88,-32.47,;-4.85,-33.66,;-4.3,-35.1,;-2.81,-35.51,;-2.73,-37.06,;-4.18,-37.6,;-5.15,-36.4,;-6.69,-36.47,;-7.4,-37.84,;-6.56,-39.14,;-8.93,-37.92,;-9.64,-39.29,;-8.8,-40.58,;-9.51,-41.95,;-11.05,-42.02,;-11.77,-43.39,;-11.89,-40.72,;-11.18,-39.36,;-1.37,-37.75,;-.08,-36.93,;-.15,-35.39,;-1.52,-34.68,;-1.59,-33.14,;-.29,-32.31,;-.37,-30.78,;.92,-29.94,;2.3,-30.65,;3.74,-30.11,;4.14,-28.62,;5.64,-28.24,;6.72,-29.34,;8.21,-28.95,;8.62,-27.47,;7.53,-26.37,;6.04,-26.76,;4.7,-31.31,;3.85,-32.59,;2.37,-32.19,;1.07,-33.02,)|
Show InChI InChI=1S/C29H32N8O2/c1-2-23-25-27(31-17-32-28(25)35-26(23)36-29(38)39-22-11-8-20(30)9-12-22)34-21-10-13-24-19(14-21)15-33-37(24)16-18-6-4-3-5-7-18/h3-7,10,13-15,17,20,22,28H,2,8-9,11-12,16,30H2,1H3,(H,31,32,34)(H,35,36,38)/t20-,22-,28?
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n/an/a 23n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HER1 expressed in Sf9 cells by liquid scintillation counting

J Med Chem 52: 6527-30 (2009)


Article DOI: 10.1021/jm9010065
BindingDB Entry DOI: 10.7270/Q2542PH9
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM50299493
PNG
(CHEMBL566350 | {4-(1-Benzyl-1H-indazol-5-ylamino)-...)
Show SMILES CCC1=C2C(N=C1NC(=O)OCCN1CCCCC1)N=CN=C2Nc1ccc2n(Cc3ccccc3)ncc2c1 |c:5,21,23,t:2|
Show InChI InChI=1S/C30H34N8O2/c1-2-24-26-28(34-23-11-12-25-22(17-23)18-33-38(25)19-21-9-5-3-6-10-21)31-20-32-29(26)35-27(24)36-30(39)40-16-15-37-13-7-4-8-14-37/h3,5-6,9-12,17-18,20,29H,2,4,7-8,13-16,19H2,1H3,(H,31,32,34)(H,35,36,39)
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n/an/a 28n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HER2 expressed in Sf9 cells by liquid scintillation counting

J Med Chem 52: 6527-30 (2009)


Article DOI: 10.1021/jm9010065
BindingDB Entry DOI: 10.7270/Q2542PH9
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM50299494
PNG
(CHEMBL584714 | {4-(1-Benzyl-1H-indazol-5-ylamino)-...)
Show SMILES CCC1=C2C(N=C1NC(=O)OCC1CCCNC1)N=CN=C2Nc1ccc2n(Cc3ccccc3)ncc2c1 |c:5,20,22,t:2|
Show InChI InChI=1S/C29H32N8O2/c1-2-23-25-27(31-18-32-28(25)35-26(23)36-29(38)39-17-20-9-6-12-30-14-20)34-22-10-11-24-21(13-22)15-33-37(24)16-19-7-4-3-5-8-19/h3-5,7-8,10-11,13,15,18,20,28,30H,2,6,9,12,14,16-17H2,1H3,(H,31,32,34)(H,35,36,38)
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n/an/a 29n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HER2 expressed in Sf9 cells by liquid scintillation counting

J Med Chem 52: 6527-30 (2009)


Article DOI: 10.1021/jm9010065
BindingDB Entry DOI: 10.7270/Q2542PH9
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM50299495
PNG
(CHEMBL566559 | {4-(1-Benzyl-1H-indazol-5-ylamino)-...)
Show SMILES CCC1=C2C(N=C1NC(=O)OCC1CCCCN1)N=CN=C2Nc1ccc2n(Cc3ccccc3)ncc2c1 |c:5,20,22,t:2|
Show InChI InChI=1S/C29H32N8O2/c1-2-23-25-27(31-18-32-28(25)35-26(23)36-29(38)39-17-22-10-6-7-13-30-22)34-21-11-12-24-20(14-21)15-33-37(24)16-19-8-4-3-5-9-19/h3-5,8-9,11-12,14-15,18,22,28,30H,2,6-7,10,13,16-17H2,1H3,(H,31,32,34)(H,35,36,38)
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n/an/a 30n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HER2 expressed in Sf9 cells by liquid scintillation counting

J Med Chem 52: 6527-30 (2009)


Article DOI: 10.1021/jm9010065
BindingDB Entry DOI: 10.7270/Q2542PH9
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50299492
PNG
(CHEMBL583218 | {4-(1-Benzyl-1H-indazol-5-ylamino)-...)
Show SMILES CCC1=C2C(N=C1NC(=O)OCC1CCNCC1)N=CN=C2Nc1ccc2n(Cc3ccccc3)ncc2c1 |c:5,20,22,t:2|
Show InChI InChI=1S/C29H32N8O2/c1-2-23-25-27(31-18-32-28(25)35-26(23)36-29(38)39-17-20-10-12-30-13-11-20)34-22-8-9-24-21(14-22)15-33-37(24)16-19-6-4-3-5-7-19/h3-9,14-15,18,20,28,30H,2,10-13,16-17H2,1H3,(H,31,32,34)(H,35,36,38)
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n/an/a 30n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HER1 expressed in Sf9 cells by liquid scintillation counting

J Med Chem 52: 6527-30 (2009)


Article DOI: 10.1021/jm9010065
BindingDB Entry DOI: 10.7270/Q2542PH9
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50333373
PNG
(CHEMBL1645462 | [4-[[1-(3-fluorophenyl)methyl]-1H-...)
Show SMILES Cc1c(NC(=O)OC[C@@H]2COCCN2)cn2ncnc(Nc3ccc4n(Cc5cccc(F)c5)ncc4c3)c12 |r|
Show InChI InChI=1S/C27H27FN8O3/c1-17-23(34-27(37)39-15-22-14-38-8-7-29-22)13-36-25(17)26(30-16-32-36)33-21-5-6-24-19(10-21)11-31-35(24)12-18-3-2-4-20(28)9-18/h2-6,9-11,13,16,22,29H,7-8,12,14-15H2,1H3,(H,34,37)(H,30,32,33)/t22-/m0/s1
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n/an/a 32n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HER1 expressed in Sf9 cells by liquid scintillation counting

J Med Chem 52: 6527-30 (2009)


Article DOI: 10.1021/jm9010065
BindingDB Entry DOI: 10.7270/Q2542PH9
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50299490
PNG
(CHEMBL567873 | {4-(1-Benzyl-1H-indazol-5-ylamino)-...)
Show SMILES CCC1=C2C(N=C1NC(=O)OC[C@@H]1COCCN1)N=CN=C2Nc1ccc2n(Cc3ccccc3)ncc2c1 |r,c:5,20,22,t:2|
Show InChI InChI=1S/C28H30N8O3/c1-2-22-24-26(30-17-31-27(24)34-25(22)35-28(37)39-16-21-15-38-11-10-29-21)33-20-8-9-23-19(12-20)13-32-36(23)14-18-6-4-3-5-7-18/h3-9,12-13,17,21,27,29H,2,10-11,14-16H2,1H3,(H,30,31,33)(H,34,35,37)/t21-,27?/m0/s1
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n/an/a 33n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HER1 expressed in Sf9 cells by liquid scintillation counting

J Med Chem 52: 6527-30 (2009)


Article DOI: 10.1021/jm9010065
BindingDB Entry DOI: 10.7270/Q2542PH9
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM50299496
PNG
(CHEMBL578044 | {4-(1-Benzyl-1H-indazol-5-ylamino)-...)
Show SMILES CCC1=C2C(N=C1NC(=O)OCCC1CCNCC1)N=CN=C2Nc1ccc2n(Cc3ccccc3)ncc2c1 |c:5,21,23,t:2|
Show InChI InChI=1S/C30H34N8O2/c1-2-24-26-28(35-23-8-9-25-22(16-23)17-34-38(25)18-21-6-4-3-5-7-21)32-19-33-29(26)36-27(24)37-30(39)40-15-12-20-10-13-31-14-11-20/h3-9,16-17,19-20,29,31H,2,10-15,18H2,1H3,(H,32,33,35)(H,36,37,39)
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n/an/a 37n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HER2 expressed in Sf9 cells by liquid scintillation counting

J Med Chem 52: 6527-30 (2009)


Article DOI: 10.1021/jm9010065
BindingDB Entry DOI: 10.7270/Q2542PH9
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50299493
PNG
(CHEMBL566350 | {4-(1-Benzyl-1H-indazol-5-ylamino)-...)
Show SMILES CCC1=C2C(N=C1NC(=O)OCCN1CCCCC1)N=CN=C2Nc1ccc2n(Cc3ccccc3)ncc2c1 |c:5,21,23,t:2|
Show InChI InChI=1S/C30H34N8O2/c1-2-24-26-28(34-23-11-12-25-22(17-23)18-33-38(25)19-21-9-5-3-6-10-21)31-20-32-29(26)35-27(24)36-30(39)40-16-15-37-13-7-4-8-14-37/h3,5-6,9-12,17-18,20,29H,2,4,7-8,13-16,19H2,1H3,(H,31,32,34)(H,35,36,39)
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n/an/a 38n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HER1 expressed in Sf9 cells by liquid scintillation counting

J Med Chem 52: 6527-30 (2009)


Article DOI: 10.1021/jm9010065
BindingDB Entry DOI: 10.7270/Q2542PH9
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50299494
PNG
(CHEMBL584714 | {4-(1-Benzyl-1H-indazol-5-ylamino)-...)
Show SMILES CCC1=C2C(N=C1NC(=O)OCC1CCCNC1)N=CN=C2Nc1ccc2n(Cc3ccccc3)ncc2c1 |c:5,20,22,t:2|
Show InChI InChI=1S/C29H32N8O2/c1-2-23-25-27(31-18-32-28(25)35-26(23)36-29(38)39-17-20-9-6-12-30-14-20)34-22-10-11-24-21(13-22)15-33-37(24)16-19-7-4-3-5-8-19/h3-5,7-8,10-11,13,15,18,20,28,30H,2,6,9,12,14,16-17H2,1H3,(H,31,32,34)(H,35,36,38)
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n/an/a 38n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HER1 expressed in Sf9 cells by liquid scintillation counting

J Med Chem 52: 6527-30 (2009)


Article DOI: 10.1021/jm9010065
BindingDB Entry DOI: 10.7270/Q2542PH9
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50299497
PNG
(CHEMBL566337 | {4-(1-Benzyl-1H-indazol-5-ylamino)-...)
Show SMILES CCC1=C2C(N=C1NC(=O)OCCn1ccnc1)N=CN=C2Nc1ccc2n(Cc3ccccc3)ncc2c1 |c:5,20,22,t:2|
Show InChI InChI=1S/C28H27N9O2/c1-2-22-24-26(30-17-31-27(24)34-25(22)35-28(38)39-13-12-36-11-10-29-18-36)33-21-8-9-23-20(14-21)15-32-37(23)16-19-6-4-3-5-7-19/h3-11,14-15,17-18,27H,2,12-13,16H2,1H3,(H,30,31,33)(H,34,35,38)
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n/an/a 40n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HER1 expressed in Sf9 cells by liquid scintillation counting

J Med Chem 52: 6527-30 (2009)


Article DOI: 10.1021/jm9010065
BindingDB Entry DOI: 10.7270/Q2542PH9
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM50299497
PNG
(CHEMBL566337 | {4-(1-Benzyl-1H-indazol-5-ylamino)-...)
Show SMILES CCC1=C2C(N=C1NC(=O)OCCn1ccnc1)N=CN=C2Nc1ccc2n(Cc3ccccc3)ncc2c1 |c:5,20,22,t:2|
Show InChI InChI=1S/C28H27N9O2/c1-2-22-24-26(30-17-31-27(24)34-25(22)35-28(38)39-13-12-36-11-10-29-18-36)33-21-8-9-23-20(14-21)15-32-37(23)16-19-6-4-3-5-7-19/h3-11,14-15,17-18,27H,2,12-13,16H2,1H3,(H,30,31,33)(H,34,35,38)
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n/an/a 44n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HER2 expressed in Sf9 cells by liquid scintillation counting

J Med Chem 52: 6527-30 (2009)


Article DOI: 10.1021/jm9010065
BindingDB Entry DOI: 10.7270/Q2542PH9
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50299496
PNG
(CHEMBL578044 | {4-(1-Benzyl-1H-indazol-5-ylamino)-...)
Show SMILES CCC1=C2C(N=C1NC(=O)OCCC1CCNCC1)N=CN=C2Nc1ccc2n(Cc3ccccc3)ncc2c1 |c:5,21,23,t:2|
Show InChI InChI=1S/C30H34N8O2/c1-2-24-26-28(35-23-8-9-25-22(16-23)17-34-38(25)18-21-6-4-3-5-7-21)32-19-33-29(26)36-27(24)37-30(39)40-15-12-20-10-13-31-14-11-20/h3-9,16-17,19-20,29,31H,2,10-15,18H2,1H3,(H,32,33,35)(H,36,37,39)
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n/an/a 44n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HER1 expressed in Sf9 cells by liquid scintillation counting

J Med Chem 52: 6527-30 (2009)


Article DOI: 10.1021/jm9010065
BindingDB Entry DOI: 10.7270/Q2542PH9
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50299495
PNG
(CHEMBL566559 | {4-(1-Benzyl-1H-indazol-5-ylamino)-...)
Show SMILES CCC1=C2C(N=C1NC(=O)OCC1CCCCN1)N=CN=C2Nc1ccc2n(Cc3ccccc3)ncc2c1 |c:5,20,22,t:2|
Show InChI InChI=1S/C29H32N8O2/c1-2-23-25-27(31-18-32-28(25)35-26(23)36-29(38)39-17-22-10-6-7-13-30-22)34-21-11-12-24-20(14-21)15-33-37(24)16-19-8-4-3-5-9-19/h3-5,8-9,11-12,14-15,18,22,28,30H,2,6-7,10,13,16-17H2,1H3,(H,31,32,34)(H,35,36,38)
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n/an/a 45n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HER1 expressed in Sf9 cells by liquid scintillation counting

J Med Chem 52: 6527-30 (2009)


Article DOI: 10.1021/jm9010065
BindingDB Entry DOI: 10.7270/Q2542PH9
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM50299498
PNG
(CHEMBL578255 | {4-(1-Benzyl-1H-indazol-5-ylamino)-...)
Show SMILES CCC1=C2C(N=C1NC(=O)OCCN1CCOCC1)N=CN=C2Nc1ccc2n(Cc3ccccc3)ncc2c1 |c:5,21,23,t:2|
Show InChI InChI=1S/C29H32N8O3/c1-2-23-25-27(33-22-8-9-24-21(16-22)17-32-37(24)18-20-6-4-3-5-7-20)30-19-31-28(25)34-26(23)35-29(38)40-15-12-36-10-13-39-14-11-36/h3-9,16-17,19,28H,2,10-15,18H2,1H3,(H,30,31,33)(H,34,35,38)
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n/an/a 77n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HER2 expressed in Sf9 cells by liquid scintillation counting

J Med Chem 52: 6527-30 (2009)


Article DOI: 10.1021/jm9010065
BindingDB Entry DOI: 10.7270/Q2542PH9
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50299498
PNG
(CHEMBL578255 | {4-(1-Benzyl-1H-indazol-5-ylamino)-...)
Show SMILES CCC1=C2C(N=C1NC(=O)OCCN1CCOCC1)N=CN=C2Nc1ccc2n(Cc3ccccc3)ncc2c1 |c:5,21,23,t:2|
Show InChI InChI=1S/C29H32N8O3/c1-2-23-25-27(33-22-8-9-24-21(16-22)17-32-37(24)18-20-6-4-3-5-7-20)30-19-31-28(25)34-26(23)35-29(38)40-15-12-36-10-13-39-14-11-36/h3-9,16-17,19,28H,2,10-15,18H2,1H3,(H,30,31,33)(H,34,35,38)
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n/an/a 111n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HER1 expressed in Sf9 cells by liquid scintillation counting

J Med Chem 52: 6527-30 (2009)


Article DOI: 10.1021/jm9010065
BindingDB Entry DOI: 10.7270/Q2542PH9
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-4


(Homo sapiens (Human))		BDBM50333373
PNG
(CHEMBL1645462 | [4-[[1-(3-fluorophenyl)methyl]-1H-...)
Show SMILES Cc1c(NC(=O)OC[C@@H]2COCCN2)cn2ncnc(Nc3ccc4n(Cc5cccc(F)c5)ncc4c3)c12 |r|
Show InChI InChI=1S/C27H27FN8O3/c1-17-23(34-27(37)39-15-22-14-38-8-7-29-22)13-36-25(17)26(30-16-32-36)33-21-5-6-24-19(10-21)11-31-35(24)12-18-3-2-4-20(28)9-18/h2-6,9-11,13,16,22,29H,7-8,12,14-15H2,1H3,(H,34,37)(H,30,32,33)/t22-/m0/s1
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n/an/a 190n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HER4 expressed in Sf9 cells by liquid scintillation counting

J Med Chem 52: 6527-30 (2009)


Article DOI: 10.1021/jm9010065
BindingDB Entry DOI: 10.7270/Q2542PH9
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50333373
PNG
(CHEMBL1645462 | [4-[[1-(3-fluorophenyl)methyl]-1H-...)
Show SMILES Cc1c(NC(=O)OC[C@@H]2COCCN2)cn2ncnc(Nc3ccc4n(Cc5cccc(F)c5)ncc4c3)c12 |r|
Show InChI InChI=1S/C27H27FN8O3/c1-17-23(34-27(37)39-15-22-14-38-8-7-29-22)13-36-25(17)26(30-16-32-36)33-21-5-6-24-19(10-21)11-31-35(24)12-18-3-2-4-20(28)9-18/h2-6,9-11,13,16,22,29H,7-8,12,14-15H2,1H3,(H,34,37)(H,30,32,33)/t22-/m0/s1
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n/an/a 1.60E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4

J Med Chem 52: 6527-30 (2009)


Article DOI: 10.1021/jm9010065
BindingDB Entry DOI: 10.7270/Q2542PH9
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50333373
PNG
(CHEMBL1645462 | [4-[[1-(3-fluorophenyl)methyl]-1H-...)
Show SMILES Cc1c(NC(=O)OC[C@@H]2COCCN2)cn2ncnc(Nc3ccc4n(Cc5cccc(F)c5)ncc4c3)c12 |r|
Show InChI InChI=1S/C27H27FN8O3/c1-17-23(34-27(37)39-15-22-14-38-8-7-29-22)13-36-25(17)26(30-16-32-36)33-21-5-6-24-19(10-21)11-31-35(24)12-18-3-2-4-20(28)9-18/h2-6,9-11,13,16,22,29H,7-8,12,14-15H2,1H3,(H,34,37)(H,30,32,33)/t22-/m0/s1
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n/an/a 4.00E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in HEK cells

J Med Chem 52: 6527-30 (2009)


Article DOI: 10.1021/jm9010065
BindingDB Entry DOI: 10.7270/Q2542PH9
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM50333373
PNG
(CHEMBL1645462 | [4-[[1-(3-fluorophenyl)methyl]-1H-...)
Show SMILES Cc1c(NC(=O)OC[C@@H]2COCCN2)cn2ncnc(Nc3ccc4n(Cc5cccc(F)c5)ncc4c3)c12 |r|
Show InChI InChI=1S/C27H27FN8O3/c1-17-23(34-27(37)39-15-22-14-38-8-7-29-22)13-36-25(17)26(30-16-32-36)33-21-5-6-24-19(10-21)11-31-35(24)12-18-3-2-4-20(28)9-18/h2-6,9-11,13,16,22,29H,7-8,12,14-15H2,1H3,(H,34,37)(H,30,32,33)/t22-/m0/s1
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n/an/a 1.00E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C19

J Med Chem 52: 6527-30 (2009)


Article DOI: 10.1021/jm9010065
BindingDB Entry DOI: 10.7270/Q2542PH9
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50333373
PNG
(CHEMBL1645462 | [4-[[1-(3-fluorophenyl)methyl]-1H-...)
Show SMILES Cc1c(NC(=O)OC[C@@H]2COCCN2)cn2ncnc(Nc3ccc4n(Cc5cccc(F)c5)ncc4c3)c12 |r|
Show InChI InChI=1S/C27H27FN8O3/c1-17-23(34-27(37)39-15-22-14-38-8-7-29-22)13-36-25(17)26(30-16-32-36)33-21-5-6-24-19(10-21)11-31-35(24)12-18-3-2-4-20(28)9-18/h2-6,9-11,13,16,22,29H,7-8,12,14-15H2,1H3,(H,34,37)(H,30,32,33)/t22-/m0/s1
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n/an/a 1.20E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in pooled human liver microsome

J Med Chem 52: 6527-30 (2009)


Article DOI: 10.1021/jm9010065
BindingDB Entry DOI: 10.7270/Q2542PH9
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50333373
PNG
(CHEMBL1645462 | [4-[[1-(3-fluorophenyl)methyl]-1H-...)
Show SMILES Cc1c(NC(=O)OC[C@@H]2COCCN2)cn2ncnc(Nc3ccc4n(Cc5cccc(F)c5)ncc4c3)c12 |r|
Show InChI InChI=1S/C27H27FN8O3/c1-17-23(34-27(37)39-15-22-14-38-8-7-29-22)13-36-25(17)26(30-16-32-36)33-21-5-6-24-19(10-21)11-31-35(24)12-18-3-2-4-20(28)9-18/h2-6,9-11,13,16,22,29H,7-8,12,14-15H2,1H3,(H,34,37)(H,30,32,33)/t22-/m0/s1
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n/an/a 1.20E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C9

J Med Chem 52: 6527-30 (2009)


Article DOI: 10.1021/jm9010065
BindingDB Entry DOI: 10.7270/Q2542PH9
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50333373
PNG
(CHEMBL1645462 | [4-[[1-(3-fluorophenyl)methyl]-1H-...)
Show SMILES Cc1c(NC(=O)OC[C@@H]2COCCN2)cn2ncnc(Nc3ccc4n(Cc5cccc(F)c5)ncc4c3)c12 |r|
Show InChI InChI=1S/C27H27FN8O3/c1-17-23(34-27(37)39-15-22-14-38-8-7-29-22)13-36-25(17)26(30-16-32-36)33-21-5-6-24-19(10-21)11-31-35(24)12-18-3-2-4-20(28)9-18/h2-6,9-11,13,16,22,29H,7-8,12,14-15H2,1H3,(H,34,37)(H,30,32,33)/t22-/m0/s1
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n/an/a>4.00E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2

J Med Chem 52: 6527-30 (2009)


Article DOI: 10.1021/jm9010065
BindingDB Entry DOI: 10.7270/Q2542PH9
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50333373
PNG
(CHEMBL1645462 | [4-[[1-(3-fluorophenyl)methyl]-1H-...)
Show SMILES Cc1c(NC(=O)OC[C@@H]2COCCN2)cn2ncnc(Nc3ccc4n(Cc5cccc(F)c5)ncc4c3)c12 |r|
Show InChI InChI=1S/C27H27FN8O3/c1-17-23(34-27(37)39-15-22-14-38-8-7-29-22)13-36-25(17)26(30-16-32-36)33-21-5-6-24-19(10-21)11-31-35(24)12-18-3-2-4-20(28)9-18/h2-6,9-11,13,16,22,29H,7-8,12,14-15H2,1H3,(H,34,37)(H,30,32,33)/t22-/m0/s1
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n/an/a>4.00E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6

J Med Chem 52: 6527-30 (2009)


Article DOI: 10.1021/jm9010065
BindingDB Entry DOI: 10.7270/Q2542PH9
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%