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Compile Data Set for Download or QSAR

Found 72 hits with Last Name = 'bonacorsi' and Initial = 's'   
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
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))		BDBM50376416
PNG
(CHEMBL253952)
Show SMILES COc1ccc(OC(=O)N(CC(O)=O)Cc2ccc(OCCc3nc(oc3C)-c3ccc(O)cc3)cc2)cc1
Show InChI InChI=1S/C29H28N2O8/c1-19-26(30-28(38-19)21-5-7-22(32)8-6-21)15-16-37-24-9-3-20(4-10-24)17-31(18-27(33)34)29(35)39-25-13-11-23(36-2)12-14-25/h3-14,32H,15-18H2,1-2H3,(H,33,34)
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n/an/a 99n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Binding affinity at PPAR alpha receptor

Drug Metab Dispos 35: 150-67 (2006)


Article DOI: 10.1124/dmd.106.012450
BindingDB Entry DOI: 10.7270/Q2JS9R92
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))		BDBM50150998
PNG
(((4-Methoxy-phenoxycarbonyl)-{4-[2-(5-methyl-2-phe...)
Show SMILES COc1ccc(OC(=O)N(CC(O)=O)Cc2ccc(OCCc3nc(oc3C)-c3ccccc3)cc2)cc1
Show InChI InChI=1S/C29H28N2O7/c1-20-26(30-28(37-20)22-6-4-3-5-7-22)16-17-36-24-10-8-21(9-11-24)18-31(19-27(32)33)29(34)38-25-14-12-23(35-2)13-15-25/h3-15H,16-19H2,1-2H3,(H,32,33)
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n/an/a 188n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Binding affinity at PPAR alpha receptor

Drug Metab Dispos 35: 150-67 (2006)


Article DOI: 10.1124/dmd.106.012450
BindingDB Entry DOI: 10.7270/Q2JS9R92
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))		BDBM50150998
PNG
(((4-Methoxy-phenoxycarbonyl)-{4-[2-(5-methyl-2-phe...)
Show SMILES COc1ccc(OC(=O)N(CC(O)=O)Cc2ccc(OCCc3nc(oc3C)-c3ccccc3)cc2)cc1
Show InChI InChI=1S/C29H28N2O7/c1-20-26(30-28(37-20)22-6-4-3-5-7-22)16-17-36-24-10-8-21(9-11-24)18-31(19-27(32)33)29(34)38-25-14-12-23(35-2)13-15-25/h3-15H,16-19H2,1-2H3,(H,32,33)
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n/an/a 247n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Binding affinity at PPAR gamma receptor

Drug Metab Dispos 35: 150-67 (2006)


Article DOI: 10.1124/dmd.106.012450
BindingDB Entry DOI: 10.7270/Q2JS9R92
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))		BDBM50150998
PNG
(((4-Methoxy-phenoxycarbonyl)-{4-[2-(5-methyl-2-phe...)
Show SMILES COc1ccc(OC(=O)N(CC(O)=O)Cc2ccc(OCCc3nc(oc3C)-c3ccccc3)cc2)cc1
Show InChI InChI=1S/C29H28N2O7/c1-20-26(30-28(37-20)22-6-4-3-5-7-22)16-17-36-24-10-8-21(9-11-24)18-31(19-27(32)33)29(34)38-25-14-12-23(35-2)13-15-25/h3-15H,16-19H2,1-2H3,(H,32,33)
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n/an/a 1.41E+3n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Agonist activity at PPAR gamma in human HEK cells by transactivation assay

Drug Metab Dispos 35: 150-67 (2006)


Article DOI: 10.1124/dmd.106.012450
BindingDB Entry DOI: 10.7270/Q2JS9R92
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))		BDBM50376416
PNG
(CHEMBL253952)
Show SMILES COc1ccc(OC(=O)N(CC(O)=O)Cc2ccc(OCCc3nc(oc3C)-c3ccc(O)cc3)cc2)cc1
Show InChI InChI=1S/C29H28N2O8/c1-19-26(30-28(38-19)21-5-7-22(32)8-6-21)15-16-37-24-9-3-20(4-10-24)17-31(18-27(33)34)29(35)39-25-13-11-23(36-2)12-14-25/h3-14,32H,15-18H2,1-2H3,(H,33,34)
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n/an/a 2.05E+3n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Binding affinity at PPAR gamma receptor

Drug Metab Dispos 35: 150-67 (2006)


Article DOI: 10.1124/dmd.106.012450
BindingDB Entry DOI: 10.7270/Q2JS9R92
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))		BDBM50376415
PNG
(CHEMBL429671)
Show SMILES COc1ccc(OC(=O)N(CC(O)=O)Cc2ccc(OCCc3nc(oc3CO)-c3ccccc3)cc2)cc1
Show InChI InChI=1S/C29H28N2O8/c1-36-22-11-13-24(14-12-22)38-29(35)31(18-27(33)34)17-20-7-9-23(10-8-20)37-16-15-25-26(19-32)39-28(30-25)21-5-3-2-4-6-21/h2-14,32H,15-19H2,1H3,(H,33,34)
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n/an/a 3.09E+3n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Binding affinity at PPAR alpha receptor

Drug Metab Dispos 35: 150-67 (2006)


Article DOI: 10.1124/dmd.106.012450
BindingDB Entry DOI: 10.7270/Q2JS9R92
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))		BDBM50376414
PNG
(CHEMBL254989)
Show SMILES Cc1oc(nc1CCOc1ccc(CN(CC(O)=O)C(=O)Oc2ccc(O)cc2)cc1)-c1ccccc1
Show InChI InChI=1S/C28H26N2O7/c1-19-25(29-27(36-19)21-5-3-2-4-6-21)15-16-35-23-11-7-20(8-12-23)17-30(18-26(32)33)28(34)37-24-13-9-22(31)10-14-24/h2-14,31H,15-18H2,1H3,(H,32,33)
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n/an/a 3.74E+3n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Binding affinity at PPAR alpha receptor

Drug Metab Dispos 35: 150-67 (2006)


Article DOI: 10.1124/dmd.106.012450
BindingDB Entry DOI: 10.7270/Q2JS9R92
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))		BDBM50376412
PNG
(CHEMBL254347)
Show SMILES OCc1oc(nc1CCOc1ccc(CN(CC(O)=O)C(=O)Oc2ccc(O)cc2)cc1)-c1ccccc1
Show InChI InChI=1S/C28H26N2O8/c31-18-25-24(29-27(38-25)20-4-2-1-3-5-20)14-15-36-22-10-6-19(7-11-22)16-30(17-26(33)34)28(35)37-23-12-8-21(32)9-13-23/h1-13,31-32H,14-18H2,(H,33,34)
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n/an/a>1.50E+4n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Binding affinity at PPAR gamma receptor

Drug Metab Dispos 35: 150-67 (2006)


Article DOI: 10.1124/dmd.106.012450
BindingDB Entry DOI: 10.7270/Q2JS9R92
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))		BDBM50376410
PNG
(CHEMBL257761)
Show SMILES COc1ccc(OC(=O)N(CC(O)=O)Cc2ccc(OCCC(=O)N(C(C)=O)C(=O)c3ccccc3)cc2)cc1
Show InChI InChI=1S/C29H28N2O9/c1-20(32)31(28(36)22-6-4-3-5-7-22)26(33)16-17-39-24-10-8-21(9-11-24)18-30(19-27(34)35)29(37)40-25-14-12-23(38-2)13-15-25/h3-15H,16-19H2,1-2H3,(H,34,35)
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n/an/a>1.50E+4n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Binding affinity at PPAR alpha receptor

Drug Metab Dispos 35: 150-67 (2006)


Article DOI: 10.1124/dmd.106.012450
BindingDB Entry DOI: 10.7270/Q2JS9R92
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))		BDBM50376415
PNG
(CHEMBL429671)
Show SMILES COc1ccc(OC(=O)N(CC(O)=O)Cc2ccc(OCCc3nc(oc3CO)-c3ccccc3)cc2)cc1
Show InChI InChI=1S/C29H28N2O8/c1-36-22-11-13-24(14-12-22)38-29(35)31(18-27(33)34)17-20-7-9-23(10-8-20)37-16-15-25-26(19-32)39-28(30-25)21-5-3-2-4-6-21/h2-14,32H,15-19H2,1H3,(H,33,34)
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n/an/a>1.50E+4n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Binding affinity at PPAR gamma receptor

Drug Metab Dispos 35: 150-67 (2006)


Article DOI: 10.1124/dmd.106.012450
BindingDB Entry DOI: 10.7270/Q2JS9R92
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))		BDBM50376414
PNG
(CHEMBL254989)
Show SMILES Cc1oc(nc1CCOc1ccc(CN(CC(O)=O)C(=O)Oc2ccc(O)cc2)cc1)-c1ccccc1
Show InChI InChI=1S/C28H26N2O7/c1-19-25(29-27(36-19)21-5-3-2-4-6-21)15-16-35-23-11-7-20(8-12-23)17-30(18-26(32)33)28(34)37-24-13-9-22(31)10-14-24/h2-14,31H,15-18H2,1H3,(H,32,33)
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n/an/a>1.50E+4n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Binding affinity at PPAR gamma receptor

Drug Metab Dispos 35: 150-67 (2006)


Article DOI: 10.1124/dmd.106.012450
BindingDB Entry DOI: 10.7270/Q2JS9R92
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))		BDBM50376410
PNG
(CHEMBL257761)
Show SMILES COc1ccc(OC(=O)N(CC(O)=O)Cc2ccc(OCCC(=O)N(C(C)=O)C(=O)c3ccccc3)cc2)cc1
Show InChI InChI=1S/C29H28N2O9/c1-20(32)31(28(36)22-6-4-3-5-7-22)26(33)16-17-39-24-10-8-21(9-11-24)18-30(19-27(34)35)29(37)40-25-14-12-23(38-2)13-15-25/h3-15H,16-19H2,1-2H3,(H,34,35)
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n/an/a>1.50E+4n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Binding affinity at PPAR gamma receptor

Drug Metab Dispos 35: 150-67 (2006)


Article DOI: 10.1124/dmd.106.012450
BindingDB Entry DOI: 10.7270/Q2JS9R92
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))		BDBM50376413
PNG
(CHEMBL444373)
Show SMILES COc1ccc(OC(=O)N(CC(O)=O)Cc2ccc(O)cc2)cc1
Show InChI InChI=1S/C17H17NO6/c1-23-14-6-8-15(9-7-14)24-17(22)18(11-16(20)21)10-12-2-4-13(19)5-3-12/h2-9,19H,10-11H2,1H3,(H,20,21)
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n/an/a>1.50E+4n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Binding affinity at PPAR alpha receptor

Drug Metab Dispos 35: 150-67 (2006)


Article DOI: 10.1124/dmd.106.012450
BindingDB Entry DOI: 10.7270/Q2JS9R92
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))		BDBM50376412
PNG
(CHEMBL254347)
Show SMILES OCc1oc(nc1CCOc1ccc(CN(CC(O)=O)C(=O)Oc2ccc(O)cc2)cc1)-c1ccccc1
Show InChI InChI=1S/C28H26N2O8/c31-18-25-24(29-27(38-25)20-4-2-1-3-5-20)14-15-36-22-10-6-19(7-11-22)16-30(17-26(33)34)28(35)37-23-12-8-21(32)9-13-23/h1-13,31-32H,14-18H2,(H,33,34)
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n/an/a>1.50E+4n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Binding affinity at PPAR alpha receptor

Drug Metab Dispos 35: 150-67 (2006)


Article DOI: 10.1124/dmd.106.012450
BindingDB Entry DOI: 10.7270/Q2JS9R92
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))		BDBM50376411
PNG
(CHEMBL401829)
Show SMILES COc1ccc(OC(=O)N(CC(O)=O)Cc2ccc(OCCC(=O)NC(=O)c3ccccc3)cc2)cc1
Show InChI InChI=1S/C27H26N2O8/c1-35-21-11-13-23(14-12-21)37-27(34)29(18-25(31)32)17-19-7-9-22(10-8-19)36-16-15-24(30)28-26(33)20-5-3-2-4-6-20/h2-14H,15-18H2,1H3,(H,31,32)(H,28,30,33)
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n/an/a>1.50E+4n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Binding affinity at PPAR gamma receptor

Drug Metab Dispos 35: 150-67 (2006)


Article DOI: 10.1124/dmd.106.012450
BindingDB Entry DOI: 10.7270/Q2JS9R92
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))		BDBM50376411
PNG
(CHEMBL401829)
Show SMILES COc1ccc(OC(=O)N(CC(O)=O)Cc2ccc(OCCC(=O)NC(=O)c3ccccc3)cc2)cc1
Show InChI InChI=1S/C27H26N2O8/c1-35-21-11-13-23(14-12-21)37-27(34)29(18-25(31)32)17-19-7-9-22(10-8-19)36-16-15-24(30)28-26(33)20-5-3-2-4-6-20/h2-14H,15-18H2,1H3,(H,31,32)(H,28,30,33)
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n/an/a>1.50E+4n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Binding affinity at PPAR alpha receptor

Drug Metab Dispos 35: 150-67 (2006)


Article DOI: 10.1124/dmd.106.012450
BindingDB Entry DOI: 10.7270/Q2JS9R92
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))		BDBM50376413
PNG
(CHEMBL444373)
Show SMILES COc1ccc(OC(=O)N(CC(O)=O)Cc2ccc(O)cc2)cc1
Show InChI InChI=1S/C17H17NO6/c1-23-14-6-8-15(9-7-14)24-17(22)18(11-16(20)21)10-12-2-4-13(19)5-3-12/h2-9,19H,10-11H2,1H3,(H,20,21)
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n/an/a>1.50E+4n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Binding affinity at PPAR gamma receptor

Drug Metab Dispos 35: 150-67 (2006)


Article DOI: 10.1124/dmd.106.012450
BindingDB Entry DOI: 10.7270/Q2JS9R92
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))		BDBM50376416
PNG
(CHEMBL253952)
Show SMILES COc1ccc(OC(=O)N(CC(O)=O)Cc2ccc(OCCc3nc(oc3C)-c3ccc(O)cc3)cc2)cc1
Show InChI InChI=1S/C29H28N2O8/c1-19-26(30-28(38-19)21-5-7-22(32)8-6-21)15-16-37-24-9-3-20(4-10-24)17-31(18-27(33)34)29(35)39-25-13-11-23(36-2)12-14-25/h3-14,32H,15-18H2,1-2H3,(H,33,34)
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n/an/a 1.98E+4n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Agonist activity at PPAR gamma in human HEK cells by transactivation assay

Drug Metab Dispos 35: 150-67 (2006)


Article DOI: 10.1124/dmd.106.012450
BindingDB Entry DOI: 10.7270/Q2JS9R92
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))		BDBM50376413
PNG
(CHEMBL444373)
Show SMILES COc1ccc(OC(=O)N(CC(O)=O)Cc2ccc(O)cc2)cc1
Show InChI InChI=1S/C17H17NO6/c1-23-14-6-8-15(9-7-14)24-17(22)18(11-16(20)21)10-12-2-4-13(19)5-3-12/h2-9,19H,10-11H2,1H3,(H,20,21)
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n/an/a>2.00E+4n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Agonist activity at PPAR gamma in human HEK cells by transactivation assay

Drug Metab Dispos 35: 150-67 (2006)


Article DOI: 10.1124/dmd.106.012450
BindingDB Entry DOI: 10.7270/Q2JS9R92
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))		BDBM50376415
PNG
(CHEMBL429671)
Show SMILES COc1ccc(OC(=O)N(CC(O)=O)Cc2ccc(OCCc3nc(oc3CO)-c3ccccc3)cc2)cc1
Show InChI InChI=1S/C29H28N2O8/c1-36-22-11-13-24(14-12-22)38-29(35)31(18-27(33)34)17-20-7-9-23(10-8-20)37-16-15-25-26(19-32)39-28(30-25)21-5-3-2-4-6-21/h2-14,32H,15-19H2,1H3,(H,33,34)
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n/an/a>2.50E+4n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Agonist activity at PPAR gamma in human HEK cells by transactivation assay

Drug Metab Dispos 35: 150-67 (2006)


Article DOI: 10.1124/dmd.106.012450
BindingDB Entry DOI: 10.7270/Q2JS9R92
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))		BDBM50376412
PNG
(CHEMBL254347)
Show SMILES OCc1oc(nc1CCOc1ccc(CN(CC(O)=O)C(=O)Oc2ccc(O)cc2)cc1)-c1ccccc1
Show InChI InChI=1S/C28H26N2O8/c31-18-25-24(29-27(38-25)20-4-2-1-3-5-20)14-15-36-22-10-6-19(7-11-22)16-30(17-26(33)34)28(35)37-23-12-8-21(32)9-13-23/h1-13,31-32H,14-18H2,(H,33,34)
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n/an/a>2.50E+4n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Agonist activity at PPAR gamma in human HEK cells by transactivation assay

Drug Metab Dispos 35: 150-67 (2006)


Article DOI: 10.1124/dmd.106.012450
BindingDB Entry DOI: 10.7270/Q2JS9R92
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))		BDBM50376414
PNG
(CHEMBL254989)
Show SMILES Cc1oc(nc1CCOc1ccc(CN(CC(O)=O)C(=O)Oc2ccc(O)cc2)cc1)-c1ccccc1
Show InChI InChI=1S/C28H26N2O7/c1-19-25(29-27(36-19)21-5-3-2-4-6-21)15-16-35-23-11-7-20(8-12-23)17-30(18-26(32)33)28(34)37-24-13-9-22(31)10-14-24/h2-14,31H,15-18H2,1H3,(H,32,33)
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n/an/a>2.50E+4n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Agonist activity at PPAR gamma in human HEK cells by transactivation assay

Drug Metab Dispos 35: 150-67 (2006)


Article DOI: 10.1124/dmd.106.012450
BindingDB Entry DOI: 10.7270/Q2JS9R92
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))		BDBM50376410
PNG
(CHEMBL257761)
Show SMILES COc1ccc(OC(=O)N(CC(O)=O)Cc2ccc(OCCC(=O)N(C(C)=O)C(=O)c3ccccc3)cc2)cc1
Show InChI InChI=1S/C29H28N2O9/c1-20(32)31(28(36)22-6-4-3-5-7-22)26(33)16-17-39-24-10-8-21(9-11-24)18-30(19-27(34)35)29(37)40-25-14-12-23(38-2)13-15-25/h3-15H,16-19H2,1-2H3,(H,34,35)
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n/an/a>2.50E+4n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Agonist activity at PPAR gamma in human HEK cells by transactivation assay

Drug Metab Dispos 35: 150-67 (2006)


Article DOI: 10.1124/dmd.106.012450
BindingDB Entry DOI: 10.7270/Q2JS9R92
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))		BDBM50376411
PNG
(CHEMBL401829)
Show SMILES COc1ccc(OC(=O)N(CC(O)=O)Cc2ccc(OCCC(=O)NC(=O)c3ccccc3)cc2)cc1
Show InChI InChI=1S/C27H26N2O8/c1-35-21-11-13-23(14-12-21)37-27(34)29(18-25(31)32)17-19-7-9-22(10-8-19)36-16-15-24(30)28-26(33)20-5-3-2-4-6-20/h2-14H,15-18H2,1H3,(H,31,32)(H,28,30,33)
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n/an/a>2.50E+4n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Agonist activity at PPAR gamma in human HEK cells by transactivation assay

Drug Metab Dispos 35: 150-67 (2006)


Article DOI: 10.1124/dmd.106.012450
BindingDB Entry DOI: 10.7270/Q2JS9R92
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50225074
PNG
((1S,3S,5S)-2-[(S)-2-amino-2-(3-hydroxy-adamantan-1...)
Show SMILES N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2 |TLB:1:12:15:20.18.17,THB:13:14:17:22.12.21,13:12:15.14.20:17,21:12:15:20.18.17,21:18:15:22.13.12,19:18:15:22.13.12|
Show InChI InChI=1S/C18H25N3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17/h10-15,23H,1-7,9,20H2/t10?,11?,12-,13+,14+,15-,17?,18?/m1/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes assessed as phenacetin O-deethylation after 3 mins by LC-MS/MS analysis in presence of NADPH

Drug Metab Dispos 40: 1345-56 (2012)


Article DOI: 10.1124/dmd.112.045450
BindingDB Entry DOI: 10.7270/Q27D2WVN
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))		BDBM50225074
PNG
((1S,3S,5S)-2-[(S)-2-amino-2-(3-hydroxy-adamantan-1...)
Show SMILES N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2 |TLB:1:12:15:20.18.17,THB:13:14:17:22.12.21,13:12:15.14.20:17,21:12:15:20.18.17,21:18:15:22.13.12,19:18:15:22.13.12|
Show InChI InChI=1S/C18H25N3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17/h10-15,23H,1-7,9,20H2/t10?,11?,12-,13+,14+,15-,17?,18?/m1/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Inhibition of CYP2A6 in human liver microsomes assessed as coumarin 7-hydroxylation after 3 mins by LC-MS/MS analysis in presence of NADPH

Drug Metab Dispos 40: 1345-56 (2012)


Article DOI: 10.1124/dmd.112.045450
BindingDB Entry DOI: 10.7270/Q27D2WVN
More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))		BDBM50225074
PNG
((1S,3S,5S)-2-[(S)-2-amino-2-(3-hydroxy-adamantan-1...)
Show SMILES N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2 |TLB:1:12:15:20.18.17,THB:13:14:17:22.12.21,13:12:15.14.20:17,21:12:15:20.18.17,21:18:15:22.13.12,19:18:15:22.13.12|
Show InChI InChI=1S/C18H25N3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17/h10-15,23H,1-7,9,20H2/t10?,11?,12-,13+,14+,15-,17?,18?/m1/s1
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Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Inhibition of CYP2B6 in human liver microsomes assessed as bupropion hydroxylation after 3 mins by LC-MS/MS analysis in presence of NADPH

Drug Metab Dispos 40: 1345-56 (2012)


Article DOI: 10.1124/dmd.112.045450
BindingDB Entry DOI: 10.7270/Q27D2WVN
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))		BDBM50225074
PNG
((1S,3S,5S)-2-[(S)-2-amino-2-(3-hydroxy-adamantan-1...)
Show SMILES N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2 |TLB:1:12:15:20.18.17,THB:13:14:17:22.12.21,13:12:15.14.20:17,21:12:15:20.18.17,21:18:15:22.13.12,19:18:15:22.13.12|
Show InChI InChI=1S/C18H25N3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17/h10-15,23H,1-7,9,20H2/t10?,11?,12-,13+,14+,15-,17?,18?/m1/s1
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Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Inhibition of CYP2C8 in human liver microsomes assessed as paclitaxel 6alpha-hydroxylation after 3 mins by LC-MS/MS analysis in presence of NADPH

Drug Metab Dispos 40: 1345-56 (2012)


Article DOI: 10.1124/dmd.112.045450
BindingDB Entry DOI: 10.7270/Q27D2WVN
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50225074
PNG
((1S,3S,5S)-2-[(S)-2-amino-2-(3-hydroxy-adamantan-1...)
Show SMILES N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2 |TLB:1:12:15:20.18.17,THB:13:14:17:22.12.21,13:12:15.14.20:17,21:12:15:20.18.17,21:18:15:22.13.12,19:18:15:22.13.12|
Show InChI InChI=1S/C18H25N3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17/h10-15,23H,1-7,9,20H2/t10?,11?,12-,13+,14+,15-,17?,18?/m1/s1
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Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes assessed as paclitaxel 6alpha-hydroxylation after 3 mins by LC-MS/MS analysis in presence of NADPH

Drug Metab Dispos 40: 1345-56 (2012)


Article DOI: 10.1124/dmd.112.045450
BindingDB Entry DOI: 10.7270/Q27D2WVN
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM50225074
PNG
((1S,3S,5S)-2-[(S)-2-amino-2-(3-hydroxy-adamantan-1...)
Show SMILES N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2 |TLB:1:12:15:20.18.17,THB:13:14:17:22.12.21,13:12:15.14.20:17,21:12:15:20.18.17,21:18:15:22.13.12,19:18:15:22.13.12|
Show InChI InChI=1S/C18H25N3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17/h10-15,23H,1-7,9,20H2/t10?,11?,12-,13+,14+,15-,17?,18?/m1/s1
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Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 in human liver microsomes assessed as (S)-mephenytoin 4'-hydroxylation after 3 mins by LC-MS/MS analysis

Drug Metab Dispos 40: 1345-56 (2012)


Article DOI: 10.1124/dmd.112.045450
BindingDB Entry DOI: 10.7270/Q27D2WVN
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50225074
PNG
((1S,3S,5S)-2-[(S)-2-amino-2-(3-hydroxy-adamantan-1...)
Show SMILES N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2 |TLB:1:12:15:20.18.17,THB:13:14:17:22.12.21,13:12:15.14.20:17,21:12:15:20.18.17,21:18:15:22.13.12,19:18:15:22.13.12|
Show InChI InChI=1S/C18H25N3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17/h10-15,23H,1-7,9,20H2/t10?,11?,12-,13+,14+,15-,17?,18?/m1/s1
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Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes assessed as bufuralol 1'-hydroxylation after 3 mins by LC-MS/MS analysis

Drug Metab Dispos 40: 1345-56 (2012)


Article DOI: 10.1124/dmd.112.045450
BindingDB Entry DOI: 10.7270/Q27D2WVN
More data for this
Ligand-Target Pair
Cytochrome P450 2E1


(Homo sapiens (Human))		BDBM50225074
PNG
((1S,3S,5S)-2-[(S)-2-amino-2-(3-hydroxy-adamantan-1...)
Show SMILES N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2 |TLB:1:12:15:20.18.17,THB:13:14:17:22.12.21,13:12:15.14.20:17,21:12:15:20.18.17,21:18:15:22.13.12,19:18:15:22.13.12|
Show InChI InChI=1S/C18H25N3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17/h10-15,23H,1-7,9,20H2/t10?,11?,12-,13+,14+,15-,17?,18?/m1/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Inhibition of CYP2E1 in human liver microsomes assessed as chlorzoxazone 6-hydroxylation after 3 mins by LC-MS/MS analysis in presence of NADPH

Drug Metab Dispos 40: 1345-56 (2012)


Article DOI: 10.1124/dmd.112.045450
BindingDB Entry DOI: 10.7270/Q27D2WVN
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50225074
PNG
((1S,3S,5S)-2-[(S)-2-amino-2-(3-hydroxy-adamantan-1...)
Show SMILES N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2 |TLB:1:12:15:20.18.17,THB:13:14:17:22.12.21,13:12:15.14.20:17,21:12:15:20.18.17,21:18:15:22.13.12,19:18:15:22.13.12|
Show InChI InChI=1S/C18H25N3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17/h10-15,23H,1-7,9,20H2/t10?,11?,12-,13+,14+,15-,17?,18?/m1/s1
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Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes assessed as midazolam 1'-hydroxylation after 3 mins by LC-MS/MS analysis

Drug Metab Dispos 40: 1345-56 (2012)


Article DOI: 10.1124/dmd.112.045450
BindingDB Entry DOI: 10.7270/Q27D2WVN
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50225074
PNG
((1S,3S,5S)-2-[(S)-2-amino-2-(3-hydroxy-adamantan-1...)
Show SMILES N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2 |TLB:1:12:15:20.18.17,THB:13:14:17:22.12.21,13:12:15.14.20:17,21:12:15:20.18.17,21:18:15:22.13.12,19:18:15:22.13.12|
Show InChI InChI=1S/C18H25N3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17/h10-15,23H,1-7,9,20H2/t10?,11?,12-,13+,14+,15-,17?,18?/m1/s1
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Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes assessed as testosterone 6beta-hydroxylation after 3 mins by LC-MS/MS analysis in presence of NADPH

Drug Metab Dispos 40: 1345-56 (2012)


Article DOI: 10.1124/dmd.112.045450
BindingDB Entry DOI: 10.7270/Q27D2WVN
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50225074
PNG
((1S,3S,5S)-2-[(S)-2-amino-2-(3-hydroxy-adamantan-1...)
Show SMILES N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2 |TLB:1:12:15:20.18.17,THB:13:14:17:22.12.21,13:12:15.14.20:17,21:12:15:20.18.17,21:18:15:22.13.12,19:18:15:22.13.12|
Show InChI InChI=1S/C18H25N3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17/h10-15,23H,1-7,9,20H2/t10?,11?,12-,13+,14+,15-,17?,18?/m1/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes assessed as phenacetin O-deethylation preincubated for 15 mins by LC-MS/MS analysis in presence of NAD...

Drug Metab Dispos 40: 1345-56 (2012)


Article DOI: 10.1124/dmd.112.045450
BindingDB Entry DOI: 10.7270/Q27D2WVN
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))		BDBM50225074
PNG
((1S,3S,5S)-2-[(S)-2-amino-2-(3-hydroxy-adamantan-1...)
Show SMILES N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2 |TLB:1:12:15:20.18.17,THB:13:14:17:22.12.21,13:12:15.14.20:17,21:12:15:20.18.17,21:18:15:22.13.12,19:18:15:22.13.12|
Show InChI InChI=1S/C18H25N3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17/h10-15,23H,1-7,9,20H2/t10?,11?,12-,13+,14+,15-,17?,18?/m1/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Inhibition of CYP2A6 in human liver microsomes assessed as coumarin 7-hydroxylation preincubated for 15 mins by LC-MS/MS analysis in presence of NADP...

Drug Metab Dispos 40: 1345-56 (2012)


Article DOI: 10.1124/dmd.112.045450
BindingDB Entry DOI: 10.7270/Q27D2WVN
More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))		BDBM50225074
PNG
((1S,3S,5S)-2-[(S)-2-amino-2-(3-hydroxy-adamantan-1...)
Show SMILES N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2 |TLB:1:12:15:20.18.17,THB:13:14:17:22.12.21,13:12:15.14.20:17,21:12:15:20.18.17,21:18:15:22.13.12,19:18:15:22.13.12|
Show InChI InChI=1S/C18H25N3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17/h10-15,23H,1-7,9,20H2/t10?,11?,12-,13+,14+,15-,17?,18?/m1/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Inhibition of CYP2B6 in human liver microsomes assessed as bupropion hydroxylation preincubated for 15 mins by LC-MS/MS analysis in presence of NADPH

Drug Metab Dispos 40: 1345-56 (2012)


Article DOI: 10.1124/dmd.112.045450
BindingDB Entry DOI: 10.7270/Q27D2WVN
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))		BDBM50225074
PNG
((1S,3S,5S)-2-[(S)-2-amino-2-(3-hydroxy-adamantan-1...)
Show SMILES N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2 |TLB:1:12:15:20.18.17,THB:13:14:17:22.12.21,13:12:15.14.20:17,21:12:15:20.18.17,21:18:15:22.13.12,19:18:15:22.13.12|
Show InChI InChI=1S/C18H25N3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17/h10-15,23H,1-7,9,20H2/t10?,11?,12-,13+,14+,15-,17?,18?/m1/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Inhibition of CYP2C8 in human liver microsomes assessed as paclitaxel 6alpha-hydroxylation preincubated for 15 mins by LC-MS/MS analysis in presence ...

Drug Metab Dispos 40: 1345-56 (2012)


Article DOI: 10.1124/dmd.112.045450
BindingDB Entry DOI: 10.7270/Q27D2WVN
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50225074
PNG
((1S,3S,5S)-2-[(S)-2-amino-2-(3-hydroxy-adamantan-1...)
Show SMILES N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2 |TLB:1:12:15:20.18.17,THB:13:14:17:22.12.21,13:12:15.14.20:17,21:12:15:20.18.17,21:18:15:22.13.12,19:18:15:22.13.12|
Show InChI InChI=1S/C18H25N3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17/h10-15,23H,1-7,9,20H2/t10?,11?,12-,13+,14+,15-,17?,18?/m1/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes assessed as paclitaxel 6alpha-hydroxylation preincubated for 15 mins by LC-MS/MS analysis in presence ...

Drug Metab Dispos 40: 1345-56 (2012)


Article DOI: 10.1124/dmd.112.045450
BindingDB Entry DOI: 10.7270/Q27D2WVN
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM50225074
PNG
((1S,3S,5S)-2-[(S)-2-amino-2-(3-hydroxy-adamantan-1...)
Show SMILES N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2 |TLB:1:12:15:20.18.17,THB:13:14:17:22.12.21,13:12:15.14.20:17,21:12:15:20.18.17,21:18:15:22.13.12,19:18:15:22.13.12|
Show InChI InChI=1S/C18H25N3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17/h10-15,23H,1-7,9,20H2/t10?,11?,12-,13+,14+,15-,17?,18?/m1/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 in human liver microsomes assessed as (S)-mephenytoin 4'-hydroxylation preincubated for 15 mins by LC-MS/MS analysis

Drug Metab Dispos 40: 1345-56 (2012)


Article DOI: 10.1124/dmd.112.045450
BindingDB Entry DOI: 10.7270/Q27D2WVN
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50225074
PNG
((1S,3S,5S)-2-[(S)-2-amino-2-(3-hydroxy-adamantan-1...)
Show SMILES N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2 |TLB:1:12:15:20.18.17,THB:13:14:17:22.12.21,13:12:15.14.20:17,21:12:15:20.18.17,21:18:15:22.13.12,19:18:15:22.13.12|
Show InChI InChI=1S/C18H25N3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17/h10-15,23H,1-7,9,20H2/t10?,11?,12-,13+,14+,15-,17?,18?/m1/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes assessed as bufuralol 1'-hydroxylation preincubated for 15 mins by LC-MS/MS analysis

Drug Metab Dispos 40: 1345-56 (2012)


Article DOI: 10.1124/dmd.112.045450
BindingDB Entry DOI: 10.7270/Q27D2WVN
More data for this
Ligand-Target Pair
Cytochrome P450 2E1


(Homo sapiens (Human))		BDBM50225074
PNG
((1S,3S,5S)-2-[(S)-2-amino-2-(3-hydroxy-adamantan-1...)
Show SMILES N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2 |TLB:1:12:15:20.18.17,THB:13:14:17:22.12.21,13:12:15.14.20:17,21:12:15:20.18.17,21:18:15:22.13.12,19:18:15:22.13.12|
Show InChI InChI=1S/C18H25N3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17/h10-15,23H,1-7,9,20H2/t10?,11?,12-,13+,14+,15-,17?,18?/m1/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Inhibition of CYP2E1 in human liver microsomes assessed as chlorzoxazone 6-hydroxylation preincubated for 15 mins by LC-MS/MS analysis in presence of...

Drug Metab Dispos 40: 1345-56 (2012)


Article DOI: 10.1124/dmd.112.045450
BindingDB Entry DOI: 10.7270/Q27D2WVN
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50225074
PNG
((1S,3S,5S)-2-[(S)-2-amino-2-(3-hydroxy-adamantan-1...)
Show SMILES N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2 |TLB:1:12:15:20.18.17,THB:13:14:17:22.12.21,13:12:15.14.20:17,21:12:15:20.18.17,21:18:15:22.13.12,19:18:15:22.13.12|
Show InChI InChI=1S/C18H25N3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17/h10-15,23H,1-7,9,20H2/t10?,11?,12-,13+,14+,15-,17?,18?/m1/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes assessed as midazolam 1'-hydroxylation preincubated for 15 mins by LC-MS/MS analysis

Drug Metab Dispos 40: 1345-56 (2012)


Article DOI: 10.1124/dmd.112.045450
BindingDB Entry DOI: 10.7270/Q27D2WVN
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50225074
PNG
((1S,3S,5S)-2-[(S)-2-amino-2-(3-hydroxy-adamantan-1...)
Show SMILES N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2 |TLB:1:12:15:20.18.17,THB:13:14:17:22.12.21,13:12:15.14.20:17,21:12:15:20.18.17,21:18:15:22.13.12,19:18:15:22.13.12|
Show InChI InChI=1S/C18H25N3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17/h10-15,23H,1-7,9,20H2/t10?,11?,12-,13+,14+,15-,17?,18?/m1/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes assessed as testosterone 6beta-hydroxylation preincubated for 15 mins by LC-MS/MS analysis in presence...

Drug Metab Dispos 40: 1345-56 (2012)


Article DOI: 10.1124/dmd.112.045450
BindingDB Entry DOI: 10.7270/Q27D2WVN
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM11543
PNG
((1S,3S,5S)-2-[(2S)-2-amino-2-(3,5-dihydroxyadamant...)
Show SMILES N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(O)(CC(O)(C3)C1)C2 |r,TLB:21:14:23:18.22.19,21:19:14.15.13:23,20:19:14.15.13:23,17:16:14.13.21:22,15:16:14.13.21:22,THB:15:14:22:18.23.16|
Show InChI InChI=1S/C18H25N3O3/c19-6-12-1-11-2-13(11)21(12)15(22)14(20)16-3-10-4-17(23,7-16)9-18(24,5-10)8-16/h10-14,23-24H,1-5,7-9,20H2/t10?,11-,12+,13+,14-,16?,17?,18?/m1/s1
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n/an/a>2.00E+5n/an/an/an/an/an/a



Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes assessed as phenacetin O-deethylation after 3 mins by LC-MS/MS analysis in presence of NADPH

Drug Metab Dispos 40: 1345-56 (2012)


Article DOI: 10.1124/dmd.112.045450
BindingDB Entry DOI: 10.7270/Q27D2WVN
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))		BDBM11543
PNG
((1S,3S,5S)-2-[(2S)-2-amino-2-(3,5-dihydroxyadamant...)
Show SMILES N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(O)(CC(O)(C3)C1)C2 |r,TLB:21:14:23:18.22.19,21:19:14.15.13:23,20:19:14.15.13:23,17:16:14.13.21:22,15:16:14.13.21:22,THB:15:14:22:18.23.16|
Show InChI InChI=1S/C18H25N3O3/c19-6-12-1-11-2-13(11)21(12)15(22)14(20)16-3-10-4-17(23,7-16)9-18(24,5-10)8-16/h10-14,23-24H,1-5,7-9,20H2/t10?,11-,12+,13+,14-,16?,17?,18?/m1/s1
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n/an/a>2.00E+5n/an/an/an/an/an/a



Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Inhibition of CYP2A6 in human liver microsomes assessed as coumarin 7-hydroxylation after 3 mins by LC-MS/MS analysis in presence of NADPH

Drug Metab Dispos 40: 1345-56 (2012)


Article DOI: 10.1124/dmd.112.045450
BindingDB Entry DOI: 10.7270/Q27D2WVN
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM11543
PNG
((1S,3S,5S)-2-[(2S)-2-amino-2-(3,5-dihydroxyadamant...)
Show SMILES N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(O)(CC(O)(C3)C1)C2 |r,TLB:21:14:23:18.22.19,21:19:14.15.13:23,20:19:14.15.13:23,17:16:14.13.21:22,15:16:14.13.21:22,THB:15:14:22:18.23.16|
Show InChI InChI=1S/C18H25N3O3/c19-6-12-1-11-2-13(11)21(12)15(22)14(20)16-3-10-4-17(23,7-16)9-18(24,5-10)8-16/h10-14,23-24H,1-5,7-9,20H2/t10?,11-,12+,13+,14-,16?,17?,18?/m1/s1
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n/an/a>2.00E+5n/an/an/an/an/an/a



Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes assessed as testosterone 6beta-hydroxylation preincubated for 15 mins by LC-MS/MS analysis in presence...

Drug Metab Dispos 40: 1345-56 (2012)


Article DOI: 10.1124/dmd.112.045450
BindingDB Entry DOI: 10.7270/Q27D2WVN
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM11543
PNG
((1S,3S,5S)-2-[(2S)-2-amino-2-(3,5-dihydroxyadamant...)
Show SMILES N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(O)(CC(O)(C3)C1)C2 |r,TLB:21:14:23:18.22.19,21:19:14.15.13:23,20:19:14.15.13:23,17:16:14.13.21:22,15:16:14.13.21:22,THB:15:14:22:18.23.16|
Show InChI InChI=1S/C18H25N3O3/c19-6-12-1-11-2-13(11)21(12)15(22)14(20)16-3-10-4-17(23,7-16)9-18(24,5-10)8-16/h10-14,23-24H,1-5,7-9,20H2/t10?,11-,12+,13+,14-,16?,17?,18?/m1/s1
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n/an/a>2.00E+5n/an/an/an/an/an/a



Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes assessed as midazolam 1'-hydroxylation preincubated for 15 mins by LC-MS/MS analysis

Drug Metab Dispos 40: 1345-56 (2012)


Article DOI: 10.1124/dmd.112.045450
BindingDB Entry DOI: 10.7270/Q27D2WVN
More data for this
Ligand-Target Pair
Cytochrome P450 2E1


(Homo sapiens (Human))		BDBM11543
PNG
((1S,3S,5S)-2-[(2S)-2-amino-2-(3,5-dihydroxyadamant...)
Show SMILES N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(O)(CC(O)(C3)C1)C2 |r,TLB:21:14:23:18.22.19,21:19:14.15.13:23,20:19:14.15.13:23,17:16:14.13.21:22,15:16:14.13.21:22,THB:15:14:22:18.23.16|
Show InChI InChI=1S/C18H25N3O3/c19-6-12-1-11-2-13(11)21(12)15(22)14(20)16-3-10-4-17(23,7-16)9-18(24,5-10)8-16/h10-14,23-24H,1-5,7-9,20H2/t10?,11-,12+,13+,14-,16?,17?,18?/m1/s1
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n/an/a>2.00E+5n/an/an/an/an/an/a



Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Inhibition of CYP2E1 in human liver microsomes assessed as chlorzoxazone 6-hydroxylation preincubated for 15 mins by LC-MS/MS analysis in presence of...

Drug Metab Dispos 40: 1345-56 (2012)


Article DOI: 10.1124/dmd.112.045450
BindingDB Entry DOI: 10.7270/Q27D2WVN
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM11543
PNG
((1S,3S,5S)-2-[(2S)-2-amino-2-(3,5-dihydroxyadamant...)
Show SMILES N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(O)(CC(O)(C3)C1)C2 |r,TLB:21:14:23:18.22.19,21:19:14.15.13:23,20:19:14.15.13:23,17:16:14.13.21:22,15:16:14.13.21:22,THB:15:14:22:18.23.16|
Show InChI InChI=1S/C18H25N3O3/c19-6-12-1-11-2-13(11)21(12)15(22)14(20)16-3-10-4-17(23,7-16)9-18(24,5-10)8-16/h10-14,23-24H,1-5,7-9,20H2/t10?,11-,12+,13+,14-,16?,17?,18?/m1/s1
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PubMed
n/an/a>2.00E+5n/an/an/an/an/an/a



Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes assessed as bufuralol 1'-hydroxylation preincubated for 15 mins by LC-MS/MS analysis

Drug Metab Dispos 40: 1345-56 (2012)


Article DOI: 10.1124/dmd.112.045450
BindingDB Entry DOI: 10.7270/Q27D2WVN
More data for this
Ligand-Target Pair
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