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PubMed code 24397558

Compile data set for download or QSAR
Found 45 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
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50448498
PNG
(BMS-791325 | Beclabuvir)
Show SMILES COc1ccc2-c3c(C4CCCCC4)c4ccc(cc4n3C[C@]3(C[C@H]3c2c1)C(=O)N1C2CCC1CN(C)C2)C(=O)NS(=O)(=O)N(C)C |r,THB:36:35:29:31.32|
Show InChI InChI=1S/C36H45N5O5S/c1-38(2)47(44,45)37-34(42)23-10-14-28-31(16-23)40-21-36(35(43)41-24-11-12-25(41)20-39(3)19-24)18-30(36)29-17-26(46-4)13-15-27(29)33(40)32(28)22-8-6-5-7-9-22/h10,13-17,22,24-25,30H,5-9,11-12,18-21H2,1-4H3,(H,37,42)/t24?,25?,30-,36-/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 CYP2C9 (unknown origin)

J Med Chem 57: 1855-79 (2014)


Article DOI: 10.1021/jm4016894
BindingDB Entry DOI: 10.7270/Q2V989JD
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM50448498
PNG
(BMS-791325 | Beclabuvir)
Show SMILES COc1ccc2-c3c(C4CCCCC4)c4ccc(cc4n3C[C@]3(C[C@H]3c2c1)C(=O)N1C2CCC1CN(C)C2)C(=O)NS(=O)(=O)N(C)C |r,THB:36:35:29:31.32|
Show InChI InChI=1S/C36H45N5O5S/c1-38(2)47(44,45)37-34(42)23-10-14-28-31(16-23)40-21-36(35(43)41-24-11-12-25(41)20-39(3)19-24)18-30(36)29-17-26(46-4)13-15-27(29)33(40)32(28)22-8-6-5-7-9-22/h10,13-17,22,24-25,30H,5-9,11-12,18-21H2,1-4H3,(H,37,42)/t24?,25?,30-,36-/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 CYP2C19 (unknown origin)

J Med Chem 57: 1855-79 (2014)


Article DOI: 10.1021/jm4016894
BindingDB Entry DOI: 10.7270/Q2V989JD
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50448498
PNG
(BMS-791325 | Beclabuvir)
Show SMILES COc1ccc2-c3c(C4CCCCC4)c4ccc(cc4n3C[C@]3(C[C@H]3c2c1)C(=O)N1C2CCC1CN(C)C2)C(=O)NS(=O)(=O)N(C)C |r,THB:36:35:29:31.32|
Show InChI InChI=1S/C36H45N5O5S/c1-38(2)47(44,45)37-34(42)23-10-14-28-31(16-23)40-21-36(35(43)41-24-11-12-25(41)20-39(3)19-24)18-30(36)29-17-26(46-4)13-15-27(29)33(40)32(28)22-8-6-5-7-9-22/h10,13-17,22,24-25,30H,5-9,11-12,18-21H2,1-4H3,(H,37,42)/t24?,25?,30-,36-/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 CYP2D6 (unknown origin)

J Med Chem 57: 1855-79 (2014)


Article DOI: 10.1021/jm4016894
BindingDB Entry DOI: 10.7270/Q2V989JD
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50448498
PNG
(BMS-791325 | Beclabuvir)
Show SMILES COc1ccc2-c3c(C4CCCCC4)c4ccc(cc4n3C[C@]3(C[C@H]3c2c1)C(=O)N1C2CCC1CN(C)C2)C(=O)NS(=O)(=O)N(C)C |r,THB:36:35:29:31.32|
Show InChI InChI=1S/C36H45N5O5S/c1-38(2)47(44,45)37-34(42)23-10-14-28-31(16-23)40-21-36(35(43)41-24-11-12-25(41)20-39(3)19-24)18-30(36)29-17-26(46-4)13-15-27(29)33(40)32(28)22-8-6-5-7-9-22/h10,13-17,22,24-25,30H,5-9,11-12,18-21H2,1-4H3,(H,37,42)/t24?,25?,30-,36-/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 CYP1A2 (unknown origin)

J Med Chem 57: 1855-79 (2014)


Article DOI: 10.1021/jm4016894
BindingDB Entry DOI: 10.7270/Q2V989JD
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM50448495
PNG
(CHEMBL3126836)
Show SMILES COc1ccc2-c3c(C4CCCCC4)c4ccc(cc4n3CC3(CC3c2c1)C(=O)N1C2CC1CN(Cc1ccccc1)C2)C(=O)NS(=O)(=O)N(C)C |TLB:27:29:42.34.33:31,THB:35:34:29:31|
Show InChI InChI=1S/C41H47N5O5S/c1-43(2)52(49,50)42-39(47)28-14-16-33-36(18-28)45-25-41(40(48)46-29-19-30(46)24-44(23-29)22-26-10-6-4-7-11-26)21-35(41)34-20-31(51-3)15-17-32(34)38(45)37(33)27-12-8-5-9-13-27/h4,6-7,10-11,14-18,20,27,29-30,35H,5,8-9,12-13,19,21-25H2,1-3H3,(H,42,47)
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n/an/an/an/a 3.10E+4n/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 in human liver microsomes after 30 mins in presence of NADPH

J Med Chem 57: 1855-79 (2014)


Article DOI: 10.1021/jm4016894
BindingDB Entry DOI: 10.7270/Q2V989JD
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))		BDBM50448500
PNG
(CHEMBL3126840)
Show SMILES COc1ccc2-c3c(C4CCCCC4)c4ccc(cc4n3CC3(CC3c2c1)C(=O)N1CC2CCC(C1)N2C)C(=O)NS(=O)(=O)N(C)C |TLB:27:29:36:32.33|
Show InChI InChI=1S/C36H45N5O5S/c1-38(2)47(44,45)37-34(42)23-10-14-28-31(16-23)41-21-36(35(43)40-19-24-11-12-25(20-40)39(24)3)18-30(36)29-17-26(46-4)13-15-27(29)33(41)32(28)22-8-6-5-7-9-22/h10,13-17,22,24-25,30H,5-9,11-12,18-21H2,1-4H3,(H,37,42)
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n/an/an/an/a 3.00E+3n/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Transactivation of human PXR expressed in human HepG2 cells by luciferase reporter gene assay

J Med Chem 57: 1855-79 (2014)


Article DOI: 10.1021/jm4016894
BindingDB Entry DOI: 10.7270/Q2V989JD
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))		BDBM50448510
PNG
(CHEMBL3126858)
Show SMILES COc1ccc2-c3c(C4CCCCC4)c4ccc(cc4n3CC3(CC3c2c1)C(=O)N1CC(O)(C1)c1ccc(F)cc1)C(=O)NS(=O)(=O)N(C)C
Show InChI InChI=1S/C38H41FN4O6S/c1-41(2)50(47,48)40-35(44)24-9-15-29-32(17-24)43-20-37(36(45)42-21-38(46,22-42)25-10-12-26(39)13-11-25)19-31(37)30-18-27(49-3)14-16-28(30)34(43)33(29)23-7-5-4-6-8-23/h9-18,23,31,46H,4-8,19-22H2,1-3H3,(H,40,44)
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Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Transactivation of human PXR expressed in human HepG2 cells by luciferase reporter gene assay

J Med Chem 57: 1855-79 (2014)


Article DOI: 10.1021/jm4016894
BindingDB Entry DOI: 10.7270/Q2V989JD
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))		BDBM50448513
PNG
(CHEMBL3126855)
Show SMILES COc1ccc2-c3c(C4CCCCC4)c4ccc(cc4n3CC3(CC3c2c1)C(=O)N1CC(O)(C1)C(C)C)C(=O)NS(=O)(=O)N(C)C
Show InChI InChI=1S/C35H44N4O6S/c1-21(2)35(42)19-38(20-35)33(41)34-17-28(34)27-16-24(45-5)12-14-25(27)31-30(22-9-7-6-8-10-22)26-13-11-23(15-29(26)39(31)18-34)32(40)36-46(43,44)37(3)4/h11-16,21-22,28,42H,6-10,17-20H2,1-5H3,(H,36,40)
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n/an/an/an/a>5.00E+4n/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Transactivation of human PXR expressed in human HepG2 cells by luciferase reporter gene assay

J Med Chem 57: 1855-79 (2014)


Article DOI: 10.1021/jm4016894
BindingDB Entry DOI: 10.7270/Q2V989JD
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))		BDBM50448514
PNG
(CHEMBL3126854)
Show SMILES COc1ccc2-c3c(C4CCCCC4)c4ccc(cc4n3CC3(CC3c2c1)C(=O)N1CC(O)(C1)C(F)(F)F)C(=O)NS(=O)(=O)N(C)C
Show InChI InChI=1S/C33H37F3N4O6S/c1-38(2)47(44,45)37-29(41)20-9-11-23-26(13-20)40-16-31(30(42)39-17-32(43,18-39)33(34,35)36)15-25(31)24-14-21(46-3)10-12-22(24)28(40)27(23)19-7-5-4-6-8-19/h9-14,19,25,43H,4-8,15-18H2,1-3H3,(H,37,41)
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n/an/an/an/a>3.00E+3n/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Transactivation of human PXR expressed in human HepG2 cells by luciferase reporter gene assay

J Med Chem 57: 1855-79 (2014)


Article DOI: 10.1021/jm4016894
BindingDB Entry DOI: 10.7270/Q2V989JD
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))		BDBM50448515
PNG
(CHEMBL3126853)
Show SMILES COc1ccc2-c3c(C4CCCCC4)c4ccc(cc4n3CC3(CC3c2c1)C(=O)N1CC(C)(O)C1)C(=O)NS(=O)(=O)N(C)C
Show InChI InChI=1S/C33H40N4O6S/c1-32(40)17-36(18-32)31(39)33-16-26(33)25-15-22(43-4)11-13-23(25)29-28(20-8-6-5-7-9-20)24-12-10-21(14-27(24)37(29)19-33)30(38)34-44(41,42)35(2)3/h10-15,20,26,40H,5-9,16-19H2,1-4H3,(H,34,38)
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n/an/an/an/a>5.00E+4n/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Transactivation of human PXR expressed in human HepG2 cells by luciferase reporter gene assay

J Med Chem 57: 1855-79 (2014)


Article DOI: 10.1021/jm4016894
BindingDB Entry DOI: 10.7270/Q2V989JD
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50448497
PNG
(CHEMBL3126834)
Show SMILES COc1ccc2-c3c(C4CCCCC4)c4ccc(cc4n3C[C@]3(C[C@H]3c2c1)C(=O)N1C2CC1CN(C)C2)C(=O)NS(=O)(=O)N(C)C |r,TLB:27:29:36.34.33:31,THB:35:34:29:31|
Show InChI InChI=1S/C35H43N5O5S/c1-37(2)46(43,44)36-33(41)22-10-12-27-30(14-22)39-20-35(34(42)40-23-15-24(40)19-38(3)18-23)17-29(35)28-16-25(45-4)11-13-26(28)32(39)31(27)21-8-6-5-7-9-21/h10-14,16,21,23-24,29H,5-9,15,17-20H2,1-4H3,(H,36,41)/t23?,24?,29-,35-/m0/s1
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n/an/an/an/a>4.00E+4n/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes after 30 mins in presence of NADPH

J Med Chem 57: 1855-79 (2014)


Article DOI: 10.1021/jm4016894
BindingDB Entry DOI: 10.7270/Q2V989JD
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50448496
PNG
(CHEMBL3126835)
Show SMILES CCN1CC2CC(C1)N2C(=O)[C@]12C[C@H]1c1cc(OC)ccc1-c1c(C3CCCCC3)c3ccc(cc3n1C2)C(=O)NS(=O)(=O)N(C)C |r,TLB:9:8:3.2.7:5,1:2:8:5|
Show InChI InChI=1S/C36H45N5O5S/c1-5-39-19-24-16-25(20-39)41(24)35(43)36-18-30(36)29-17-26(46-4)12-14-27(29)33-32(22-9-7-6-8-10-22)28-13-11-23(15-31(28)40(33)21-36)34(42)37-47(44,45)38(2)3/h11-15,17,22,24-25,30H,5-10,16,18-21H2,1-4H3,(H,37,42)/t24?,25?,30-,36-/m0/s1
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n/an/an/an/a>4.00E+4n/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes after 30 mins in presence of NADPH

J Med Chem 57: 1855-79 (2014)


Article DOI: 10.1021/jm4016894
BindingDB Entry DOI: 10.7270/Q2V989JD
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50448495
PNG
(CHEMBL3126836)
Show SMILES COc1ccc2-c3c(C4CCCCC4)c4ccc(cc4n3CC3(CC3c2c1)C(=O)N1C2CC1CN(Cc1ccccc1)C2)C(=O)NS(=O)(=O)N(C)C |TLB:27:29:42.34.33:31,THB:35:34:29:31|
Show InChI InChI=1S/C41H47N5O5S/c1-43(2)52(49,50)42-39(47)28-14-16-33-36(18-28)45-25-41(40(48)46-29-19-30(46)24-44(23-29)22-26-10-6-4-7-11-26)21-35(41)34-20-31(51-3)15-17-32(34)38(45)37(33)27-12-8-5-9-13-27/h4,6-7,10-11,14-18,20,27,29-30,35H,5,8-9,12-13,19,21-25H2,1-3H3,(H,42,47)
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n/an/an/an/a 7.00E+3n/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes after 30 mins in presence of NADPH

J Med Chem 57: 1855-79 (2014)


Article DOI: 10.1021/jm4016894
BindingDB Entry DOI: 10.7270/Q2V989JD
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))		BDBM50448497
PNG
(CHEMBL3126834)
Show SMILES COc1ccc2-c3c(C4CCCCC4)c4ccc(cc4n3C[C@]3(C[C@H]3c2c1)C(=O)N1C2CC1CN(C)C2)C(=O)NS(=O)(=O)N(C)C |r,TLB:27:29:36.34.33:31,THB:35:34:29:31|
Show InChI InChI=1S/C35H43N5O5S/c1-37(2)46(43,44)36-33(41)22-10-12-27-30(14-22)39-20-35(34(42)40-23-15-24(40)19-38(3)18-23)17-29(35)28-16-25(45-4)11-13-26(28)32(39)31(27)21-8-6-5-7-9-21/h10-14,16,21,23-24,29H,5-9,15,17-20H2,1-4H3,(H,36,41)/t23?,24?,29-,35-/m0/s1
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n/an/an/an/a>5.00E+4n/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Transactivation of human PXR expressed in human HepG2 cells by luciferase reporter gene assay

J Med Chem 57: 1855-79 (2014)


Article DOI: 10.1021/jm4016894
BindingDB Entry DOI: 10.7270/Q2V989JD
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50448495
PNG
(CHEMBL3126836)
Show SMILES COc1ccc2-c3c(C4CCCCC4)c4ccc(cc4n3CC3(CC3c2c1)C(=O)N1C2CC1CN(Cc1ccccc1)C2)C(=O)NS(=O)(=O)N(C)C |TLB:27:29:42.34.33:31,THB:35:34:29:31|
Show InChI InChI=1S/C41H47N5O5S/c1-43(2)52(49,50)42-39(47)28-14-16-33-36(18-28)45-25-41(40(48)46-29-19-30(46)24-44(23-29)22-26-10-6-4-7-11-26)21-35(41)34-20-31(51-3)15-17-32(34)38(45)37(33)27-12-8-5-9-13-27/h4,6-7,10-11,14-18,20,27,29-30,35H,5,8-9,12-13,19,21-25H2,1-3H3,(H,42,47)
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n/an/an/an/a>1.30E+4n/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes after 30 mins in presence of NADPH

J Med Chem 57: 1855-79 (2014)


Article DOI: 10.1021/jm4016894
BindingDB Entry DOI: 10.7270/Q2V989JD
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50448496
PNG
(CHEMBL3126835)
Show SMILES CCN1CC2CC(C1)N2C(=O)[C@]12C[C@H]1c1cc(OC)ccc1-c1c(C3CCCCC3)c3ccc(cc3n1C2)C(=O)NS(=O)(=O)N(C)C |r,TLB:9:8:3.2.7:5,1:2:8:5|
Show InChI InChI=1S/C36H45N5O5S/c1-5-39-19-24-16-25(20-39)41(24)35(43)36-18-30(36)29-17-26(46-4)12-14-27(29)33-32(22-9-7-6-8-10-22)28-13-11-23(15-31(28)40(33)21-36)34(42)37-47(44,45)38(2)3/h11-15,17,22,24-25,30H,5-10,16,18-21H2,1-4H3,(H,37,42)/t24?,25?,30-,36-/m0/s1
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n/an/an/an/a>4.00E+4n/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes after 30 mins in presence of NADPH

J Med Chem 57: 1855-79 (2014)


Article DOI: 10.1021/jm4016894
BindingDB Entry DOI: 10.7270/Q2V989JD
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50448494
PNG
(CHEMBL3126657)
Show SMILES COc1ccc2-c3c(C4CCCCC4)c4ccc(cc4n3CC3(CC3c2c1)C(=O)N1C2CC1CNC2)C(=O)NS(=O)(=O)N(C)C |TLB:27:29:35.34.33:31|
Show InChI InChI=1S/C34H41N5O5S/c1-37(2)45(42,43)36-32(40)21-9-11-26-29(13-21)38-19-34(33(41)39-22-14-23(39)18-35-17-22)16-28(34)27-15-24(44-3)10-12-25(27)31(38)30(26)20-7-5-4-6-8-20/h9-13,15,20,22-23,28,35H,4-8,14,16-19H2,1-3H3,(H,36,40)
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n/an/an/an/a>4.00E+4n/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes after 30 mins in presence of NADPH

J Med Chem 57: 1855-79 (2014)


Article DOI: 10.1021/jm4016894
BindingDB Entry DOI: 10.7270/Q2V989JD
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM50448497
PNG
(CHEMBL3126834)
Show SMILES COc1ccc2-c3c(C4CCCCC4)c4ccc(cc4n3C[C@]3(C[C@H]3c2c1)C(=O)N1C2CC1CN(C)C2)C(=O)NS(=O)(=O)N(C)C |r,TLB:27:29:36.34.33:31,THB:35:34:29:31|
Show InChI InChI=1S/C35H43N5O5S/c1-37(2)46(43,44)36-33(41)22-10-12-27-30(14-22)39-20-35(34(42)40-23-15-24(40)19-38(3)18-23)17-29(35)28-16-25(45-4)11-13-26(28)32(39)31(27)21-8-6-5-7-9-21/h10-14,16,21,23-24,29H,5-9,15,17-20H2,1-4H3,(H,36,41)/t23?,24?,29-,35-/m0/s1
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n/an/an/an/a>4.00E+4n/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 in human liver microsomes after 30 mins in presence of NADPH

J Med Chem 57: 1855-79 (2014)


Article DOI: 10.1021/jm4016894
BindingDB Entry DOI: 10.7270/Q2V989JD
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))		BDBM50448503
PNG
(CHEMBL3126837)
Show SMILES COc1ccc2-c3c(C4CCCCC4)c4ccc(cc4n3CC3(CC3c2c1)C(=O)N1C2CCC1CNC2)C(=O)NS(=O)(=O)N(C)C |TLB:27:29:34.35.36:31.32|
Show InChI InChI=1S/C35H43N5O5S/c1-38(2)46(43,44)37-33(41)22-9-13-27-30(15-22)39-20-35(34(42)40-23-10-11-24(40)19-36-18-23)17-29(35)28-16-25(45-3)12-14-26(28)32(39)31(27)21-7-5-4-6-8-21/h9,12-16,21,23-24,29,36H,4-8,10-11,17-20H2,1-3H3,(H,37,41)
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n/an/an/an/a 9.00E+3n/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Transactivation of human PXR expressed in human HepG2 cells by luciferase reporter gene assay

J Med Chem 57: 1855-79 (2014)


Article DOI: 10.1021/jm4016894
BindingDB Entry DOI: 10.7270/Q2V989JD
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))		BDBM50448494
PNG
(CHEMBL3126657)
Show SMILES COc1ccc2-c3c(C4CCCCC4)c4ccc(cc4n3CC3(CC3c2c1)C(=O)N1C2CC1CNC2)C(=O)NS(=O)(=O)N(C)C |TLB:27:29:35.34.33:31|
Show InChI InChI=1S/C34H41N5O5S/c1-37(2)45(42,43)36-32(40)21-9-11-26-29(13-21)38-19-34(33(41)39-22-14-23(39)18-35-17-22)16-28(34)27-15-24(44-3)10-12-25(27)31(38)30(26)20-7-5-4-6-8-20/h9-13,15,20,22-23,28,35H,4-8,14,16-19H2,1-3H3,(H,36,40)
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n/an/an/an/a>5.00E+4n/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Transactivation of human PXR expressed in human HepG2 cells by luciferase reporter gene assay

J Med Chem 57: 1855-79 (2014)


Article DOI: 10.1021/jm4016894
BindingDB Entry DOI: 10.7270/Q2V989JD
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))		BDBM50448505
PNG
(CHEMBL3126656)
Show SMILES COc1ccc2-c3c(C4CCCCC4)c4ccc(cc4n3CC3(CC3c2c1)C(=O)N1CCN(CC1)C(=O)N(C)C)C(=O)NS(=O)(=O)N(C)C
Show InChI InChI=1S/C36H46N6O6S/c1-38(2)35(45)41-17-15-40(16-18-41)34(44)36-21-29(36)28-20-25(48-5)12-14-26(28)32-31(23-9-7-6-8-10-23)27-13-11-24(19-30(27)42(32)22-36)33(43)37-49(46,47)39(3)4/h11-14,19-20,23,29H,6-10,15-18,21-22H2,1-5H3,(H,37,43)
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n/an/an/an/a>5.00E+4n/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Transactivation of human PXR expressed in human HepG2 cells by luciferase reporter gene assay

J Med Chem 57: 1855-79 (2014)


Article DOI: 10.1021/jm4016894
BindingDB Entry DOI: 10.7270/Q2V989JD
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50448495
PNG
(CHEMBL3126836)
Show SMILES COc1ccc2-c3c(C4CCCCC4)c4ccc(cc4n3CC3(CC3c2c1)C(=O)N1C2CC1CN(Cc1ccccc1)C2)C(=O)NS(=O)(=O)N(C)C |TLB:27:29:42.34.33:31,THB:35:34:29:31|
Show InChI InChI=1S/C41H47N5O5S/c1-43(2)52(49,50)42-39(47)28-14-16-33-36(18-28)45-25-41(40(48)46-29-19-30(46)24-44(23-29)22-26-10-6-4-7-11-26)21-35(41)34-20-31(51-3)15-17-32(34)38(45)37(33)27-12-8-5-9-13-27/h4,6-7,10-11,14-18,20,27,29-30,35H,5,8-9,12-13,19,21-25H2,1-3H3,(H,42,47)
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n/an/an/an/a>4.00E+4n/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes after 30 mins in presence of NADPH

J Med Chem 57: 1855-79 (2014)


Article DOI: 10.1021/jm4016894
BindingDB Entry DOI: 10.7270/Q2V989JD
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM50448496
PNG
(CHEMBL3126835)
Show SMILES CCN1CC2CC(C1)N2C(=O)[C@]12C[C@H]1c1cc(OC)ccc1-c1c(C3CCCCC3)c3ccc(cc3n1C2)C(=O)NS(=O)(=O)N(C)C |r,TLB:9:8:3.2.7:5,1:2:8:5|
Show InChI InChI=1S/C36H45N5O5S/c1-5-39-19-24-16-25(20-39)41(24)35(43)36-18-30(36)29-17-26(46-4)12-14-27(29)33-32(22-9-7-6-8-10-22)28-13-11-23(15-31(28)40(33)21-36)34(42)37-47(44,45)38(2)3/h11-15,17,22,24-25,30H,5-10,16,18-21H2,1-4H3,(H,37,42)/t24?,25?,30-,36-/m0/s1
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n/an/an/an/a>4.00E+4n/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 in human liver microsomes after 30 mins in presence of NADPH

J Med Chem 57: 1855-79 (2014)


Article DOI: 10.1021/jm4016894
BindingDB Entry DOI: 10.7270/Q2V989JD
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))		BDBM50448496
PNG
(CHEMBL3126835)
Show SMILES CCN1CC2CC(C1)N2C(=O)[C@]12C[C@H]1c1cc(OC)ccc1-c1c(C3CCCCC3)c3ccc(cc3n1C2)C(=O)NS(=O)(=O)N(C)C |r,TLB:9:8:3.2.7:5,1:2:8:5|
Show InChI InChI=1S/C36H45N5O5S/c1-5-39-19-24-16-25(20-39)41(24)35(43)36-18-30(36)29-17-26(46-4)12-14-27(29)33-32(22-9-7-6-8-10-22)28-13-11-23(15-31(28)40(33)21-36)34(42)37-47(44,45)38(2)3/h11-15,17,22,24-25,30H,5-10,16,18-21H2,1-4H3,(H,37,42)/t24?,25?,30-,36-/m0/s1
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n/an/an/an/a>5.00E+4n/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Transactivation of human PXR expressed in human HepG2 cells by luciferase reporter gene assay

J Med Chem 57: 1855-79 (2014)


Article DOI: 10.1021/jm4016894
BindingDB Entry DOI: 10.7270/Q2V989JD
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))		BDBM50448511
PNG
(CHEMBL3126857)
Show SMILES COc1ccc2-c3c(C4CCCCC4)c4ccc(cc4n3CC3(CC3c2c1)C(=O)N1CC(O)(C1)c1ccccc1)C(=O)NS(=O)(=O)N(C)C
Show InChI InChI=1S/C38H42N4O6S/c1-40(2)49(46,47)39-35(43)25-14-16-29-32(18-25)42-21-37(36(44)41-22-38(45,23-41)26-12-8-5-9-13-26)20-31(37)30-19-27(48-3)15-17-28(30)34(42)33(29)24-10-6-4-7-11-24/h5,8-9,12-19,24,31,45H,4,6-7,10-11,20-23H2,1-3H3,(H,39,43)
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n/an/an/an/a>5.00E+4n/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Transactivation of human PXR expressed in human HepG2 cells by luciferase reporter gene assay

J Med Chem 57: 1855-79 (2014)


Article DOI: 10.1021/jm4016894
BindingDB Entry DOI: 10.7270/Q2V989JD
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))		BDBM50448501
PNG
(CHEMBL3126839)
Show SMILES COc1ccc2-c3c(C4CCCCC4)c4ccc(cc4n3CC3(CC3c2c1)C(=O)N1C2CCC1CN(C)C2)C(=O)NS(=O)(=O)N(C)C |TLB:27:29:34.35.37:31.32,THB:36:35:29:31.32|
Show InChI InChI=1S/C36H45N5O5S/c1-38(2)47(44,45)37-34(42)23-10-14-28-31(16-23)40-21-36(35(43)41-24-11-12-25(41)20-39(3)19-24)18-30(36)29-17-26(46-4)13-15-27(29)33(40)32(28)22-8-6-5-7-9-22/h10,13-17,22,24-25,30H,5-9,11-12,18-21H2,1-4H3,(H,37,42)
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n/an/an/an/a 1.00E+3n/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Transactivation of human PXR expressed in human HepG2 cells by luciferase reporter gene assay

J Med Chem 57: 1855-79 (2014)


Article DOI: 10.1021/jm4016894
BindingDB Entry DOI: 10.7270/Q2V989JD
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))		BDBM50448495
PNG
(CHEMBL3126836)
Show SMILES COc1ccc2-c3c(C4CCCCC4)c4ccc(cc4n3CC3(CC3c2c1)C(=O)N1C2CC1CN(Cc1ccccc1)C2)C(=O)NS(=O)(=O)N(C)C |TLB:27:29:42.34.33:31,THB:35:34:29:31|
Show InChI InChI=1S/C41H47N5O5S/c1-43(2)52(49,50)42-39(47)28-14-16-33-36(18-28)45-25-41(40(48)46-29-19-30(46)24-44(23-29)22-26-10-6-4-7-11-26)21-35(41)34-20-31(51-3)15-17-32(34)38(45)37(33)27-12-8-5-9-13-27/h4,6-7,10-11,14-18,20,27,29-30,35H,5,8-9,12-13,19,21-25H2,1-3H3,(H,42,47)
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n/an/an/an/a 2.00E+3n/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Transactivation of human PXR expressed in human HepG2 cells by luciferase reporter gene assay

J Med Chem 57: 1855-79 (2014)


Article DOI: 10.1021/jm4016894
BindingDB Entry DOI: 10.7270/Q2V989JD
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))		BDBM50448509
PNG
(CHEMBL3126859)
Show SMILES COc1ccc2-c3c(C4CCCCC4)c4ccc(cc4n3CC3(CC3c2c1)C(=O)N1C[C@H](C)N[C@H](C)C1)C(=O)NS(=O)(=O)N(C)C |r|
Show InChI InChI=1S/C35H45N5O5S/c1-21-18-39(19-22(2)36-21)34(42)35-17-29(35)28-16-25(45-5)12-14-26(28)32-31(23-9-7-6-8-10-23)27-13-11-24(15-30(27)40(32)20-35)33(41)37-46(43,44)38(3)4/h11-16,21-23,29,36H,6-10,17-20H2,1-5H3,(H,37,41)/t21-,22+,29?,35?
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n/an/an/an/a>5.00E+4n/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Transactivation of human PXR expressed in human HepG2 cells by luciferase reporter gene assay

J Med Chem 57: 1855-79 (2014)


Article DOI: 10.1021/jm4016894
BindingDB Entry DOI: 10.7270/Q2V989JD
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))		BDBM50448517
PNG
(CHEMBL3126851)
Show SMILES COc1ccc2-c3c(C4CCCCC4)c4ccc(cc4n3CC3(CC3c2c1)C(=O)N1CC2CCC(C1)O2)C(=O)NS(=O)(=O)N(C)C |TLB:27:29:36:32.33|
Show InChI InChI=1S/C35H42N4O6S/c1-37(2)46(42,43)36-33(40)22-9-13-27-30(15-22)39-20-35(34(41)38-18-24-10-11-25(19-38)45-24)17-29(35)28-16-23(44-3)12-14-26(28)32(39)31(27)21-7-5-4-6-8-21/h9,12-16,21,24-25,29H,4-8,10-11,17-20H2,1-3H3,(H,36,40)
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n/an/an/an/a 600n/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Transactivation of human PXR expressed in human HepG2 cells by luciferase reporter gene assay

J Med Chem 57: 1855-79 (2014)


Article DOI: 10.1021/jm4016894
BindingDB Entry DOI: 10.7270/Q2V989JD
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))		BDBM50448518
PNG
(CHEMBL3126849)
Show SMILES COC[C@H]1CN(CCO1)C(=O)[C@]12C[C@H]1c1cc(OC)ccc1-c1c(C3CCCCC3)c3ccc(cc3n1C2)C(=O)NS(=O)(=O)N(C)C |r|
Show InChI InChI=1S/C35H44N4O7S/c1-37(2)47(42,43)36-33(40)23-10-12-27-30(16-23)39-21-35(34(41)38-14-15-46-25(19-38)20-44-3)18-29(35)28-17-24(45-4)11-13-26(28)32(39)31(27)22-8-6-5-7-9-22/h10-13,16-17,22,25,29H,5-9,14-15,18-21H2,1-4H3,(H,36,40)/t25-,29+,35+/m1/s1
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n/an/an/an/a>5.00E+4n/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Transactivation of human PXR expressed in human HepG2 cells by luciferase reporter gene assay

J Med Chem 57: 1855-79 (2014)


Article DOI: 10.1021/jm4016894
BindingDB Entry DOI: 10.7270/Q2V989JD
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50448494
PNG
(CHEMBL3126657)
Show SMILES COc1ccc2-c3c(C4CCCCC4)c4ccc(cc4n3CC3(CC3c2c1)C(=O)N1C2CC1CNC2)C(=O)NS(=O)(=O)N(C)C |TLB:27:29:35.34.33:31|
Show InChI InChI=1S/C34H41N5O5S/c1-37(2)45(42,43)36-32(40)21-9-11-26-29(13-21)38-19-34(33(41)39-22-14-23(39)18-35-17-22)16-28(34)27-15-24(44-3)10-12-25(27)31(38)30(26)20-7-5-4-6-8-20/h9-13,15,20,22-23,28,35H,4-8,14,16-19H2,1-3H3,(H,36,40)
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n/an/an/an/a>4.00E+4n/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes after 30 mins in presence of NADPH

J Med Chem 57: 1855-79 (2014)


Article DOI: 10.1021/jm4016894
BindingDB Entry DOI: 10.7270/Q2V989JD
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50448497
PNG
(CHEMBL3126834)
Show SMILES COc1ccc2-c3c(C4CCCCC4)c4ccc(cc4n3C[C@]3(C[C@H]3c2c1)C(=O)N1C2CC1CN(C)C2)C(=O)NS(=O)(=O)N(C)C |r,TLB:27:29:36.34.33:31,THB:35:34:29:31|
Show InChI InChI=1S/C35H43N5O5S/c1-37(2)46(43,44)36-33(41)22-10-12-27-30(14-22)39-20-35(34(42)40-23-15-24(40)19-38(3)18-23)17-29(35)28-16-25(45-4)11-13-26(28)32(39)31(27)21-8-6-5-7-9-21/h10-14,16,21,23-24,29H,5-9,15,17-20H2,1-4H3,(H,36,41)/t23?,24?,29-,35-/m0/s1
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n/an/an/an/a>4.00E+4n/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes after 30 mins in presence of NADPH

J Med Chem 57: 1855-79 (2014)


Article DOI: 10.1021/jm4016894
BindingDB Entry DOI: 10.7270/Q2V989JD
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))		BDBM50448498
PNG
(BMS-791325 | Beclabuvir)
Show SMILES COc1ccc2-c3c(C4CCCCC4)c4ccc(cc4n3C[C@]3(C[C@H]3c2c1)C(=O)N1C2CCC1CN(C)C2)C(=O)NS(=O)(=O)N(C)C |r,THB:36:35:29:31.32|
Show InChI InChI=1S/C36H45N5O5S/c1-38(2)47(44,45)37-34(42)23-10-14-28-31(16-23)40-21-36(35(43)41-24-11-12-25(41)20-39(3)19-24)18-30(36)29-17-26(46-4)13-15-27(29)33(40)32(28)22-8-6-5-7-9-22/h10,13-17,22,24-25,30H,5-9,11-12,18-21H2,1-4H3,(H,37,42)/t24?,25?,30-,36-/m0/s1
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n/an/an/an/a>5.00E+4n/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Transactivation of human PXR expressed in human HepG2 cells by luciferase reporter gene assay

J Med Chem 57: 1855-79 (2014)


Article DOI: 10.1021/jm4016894
BindingDB Entry DOI: 10.7270/Q2V989JD
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))		BDBM50448504
PNG
(CHEMBL3126658)
Show SMILES COc1ccc2-c3c(C4CCCCC4)c4ccc(cc4n3CC3(CC3c2c1)C(=O)N1C2CC1CN(C)C2)C(=O)NS(=O)(=O)N(C)C |TLB:27:29:36.34.33:31,THB:35:34:29:31|
Show InChI InChI=1S/C35H43N5O5S/c1-37(2)46(43,44)36-33(41)22-10-12-27-30(14-22)39-20-35(34(42)40-23-15-24(40)19-38(3)18-23)17-29(35)28-16-25(45-4)11-13-26(28)32(39)31(27)21-8-6-5-7-9-21/h10-14,16,21,23-24,29H,5-9,15,17-20H2,1-4H3,(H,36,41)
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n/an/an/an/a>5.00E+4n/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Transactivation of human PXR expressed in human HepG2 cells by luciferase reporter gene assay

J Med Chem 57: 1855-79 (2014)


Article DOI: 10.1021/jm4016894
BindingDB Entry DOI: 10.7270/Q2V989JD
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))		BDBM50448506
PNG
(CHEMBL3126655)
Show SMILES COc1ccc2-c3c(C4CCCCC4)c4ccc(cc4n3CC3(CC3c2c1)C(=O)N1CCN(CC1)C(C)=O)C(=O)NS(=O)(=O)N(C)C
Show InChI InChI=1S/C35H43N5O6S/c1-22(41)38-14-16-39(17-15-38)34(43)35-20-29(35)28-19-25(46-4)11-13-26(28)32-31(23-8-6-5-7-9-23)27-12-10-24(18-30(27)40(32)21-35)33(42)36-47(44,45)37(2)3/h10-13,18-19,23,29H,5-9,14-17,20-21H2,1-4H3,(H,36,42)
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n/an/an/an/a>5.00E+4n/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Transactivation of human PXR expressed in human HepG2 cells by luciferase reporter gene assay

J Med Chem 57: 1855-79 (2014)


Article DOI: 10.1021/jm4016894
BindingDB Entry DOI: 10.7270/Q2V989JD
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))		BDBM50448516
PNG
(CHEMBL3126852)
Show SMILES COc1ccc2-c3c(C4CCCCC4)c4ccc(cc4n3CC3(CC3c2c1)C(=O)N1CC(O)C1)C(=O)NS(=O)(=O)N(C)C
Show InChI InChI=1S/C32H38N4O6S/c1-34(2)43(40,41)33-30(38)20-9-11-24-27(13-20)36-18-32(31(39)35-16-21(37)17-35)15-26(32)25-14-22(42-3)10-12-23(25)29(36)28(24)19-7-5-4-6-8-19/h9-14,19,21,26,37H,4-8,15-18H2,1-3H3,(H,33,38)
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n/an/an/an/a>5.00E+4n/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Transactivation of human PXR expressed in human HepG2 cells by luciferase reporter gene assay

J Med Chem 57: 1855-79 (2014)


Article DOI: 10.1021/jm4016894
BindingDB Entry DOI: 10.7270/Q2V989JD
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM50448494
PNG
(CHEMBL3126657)
Show SMILES COc1ccc2-c3c(C4CCCCC4)c4ccc(cc4n3CC3(CC3c2c1)C(=O)N1C2CC1CNC2)C(=O)NS(=O)(=O)N(C)C |TLB:27:29:35.34.33:31|
Show InChI InChI=1S/C34H41N5O5S/c1-37(2)45(42,43)36-32(40)21-9-11-26-29(13-21)38-19-34(33(41)39-22-14-23(39)18-35-17-22)16-28(34)27-15-24(44-3)10-12-25(27)31(38)30(26)20-7-5-4-6-8-20/h9-13,15,20,22-23,28,35H,4-8,14,16-19H2,1-3H3,(H,36,40)
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n/an/an/an/a>4.00E+4n/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 in human liver microsomes after 30 mins in presence of NADPH

J Med Chem 57: 1855-79 (2014)


Article DOI: 10.1021/jm4016894
BindingDB Entry DOI: 10.7270/Q2V989JD
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50448497
PNG
(CHEMBL3126834)
Show SMILES COc1ccc2-c3c(C4CCCCC4)c4ccc(cc4n3C[C@]3(C[C@H]3c2c1)C(=O)N1C2CC1CN(C)C2)C(=O)NS(=O)(=O)N(C)C |r,TLB:27:29:36.34.33:31,THB:35:34:29:31|
Show InChI InChI=1S/C35H43N5O5S/c1-37(2)46(43,44)36-33(41)22-10-12-27-30(14-22)39-20-35(34(42)40-23-15-24(40)19-38(3)18-23)17-29(35)28-16-25(45-4)11-13-26(28)32(39)31(27)21-8-6-5-7-9-21/h10-14,16,21,23-24,29H,5-9,15,17-20H2,1-4H3,(H,36,41)/t23?,24?,29-,35-/m0/s1
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n/an/an/an/a>4.00E+4n/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes after 30 mins in presence of NADPH

J Med Chem 57: 1855-79 (2014)


Article DOI: 10.1021/jm4016894
BindingDB Entry DOI: 10.7270/Q2V989JD
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))		BDBM50448499
PNG
(CHEMBL3126841)
Show SMILES CCN1CC2CCC(C1)N2C(=O)C12CC1c1cc(OC)ccc1-c1c(C3CCCCC3)c3ccc(cc3n1C2)C(=O)NS(=O)(=O)N(C)C |TLB:1:2:9:5.6,10:9:8.2.3:5.6|
Show InChI InChI=1S/C37H47N5O5S/c1-5-40-20-25-12-13-26(21-40)42(25)36(44)37-19-31(37)30-18-27(47-4)14-16-28(30)34-33(23-9-7-6-8-10-23)29-15-11-24(17-32(29)41(34)22-37)35(43)38-48(45,46)39(2)3/h11,14-18,23,25-26,31H,5-10,12-13,19-22H2,1-4H3,(H,38,43)
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n/an/an/an/a>5.00E+4n/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Transactivation of human PXR expressed in human HepG2 cells by luciferase reporter gene assay

J Med Chem 57: 1855-79 (2014)


Article DOI: 10.1021/jm4016894
BindingDB Entry DOI: 10.7270/Q2V989JD
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))		BDBM50448502
PNG
(CHEMBL3126838)
Show SMILES COc1ccc2-c3c(C4CCCCC4)c4ccc(cc4n3CC3(CC3c2c1)C(=O)N1CC2CCC(C1)N2)C(=O)NS(=O)(=O)N(C)C |TLB:27:29:36:32.33|
Show InChI InChI=1S/C35H43N5O5S/c1-38(2)46(43,44)37-33(41)22-9-13-27-30(15-22)40-20-35(34(42)39-18-23-10-11-24(19-39)36-23)17-29(35)28-16-25(45-3)12-14-26(28)32(40)31(27)21-7-5-4-6-8-21/h9,12-16,21,23-24,29,36H,4-8,10-11,17-20H2,1-3H3,(H,37,41)
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n/an/an/an/a>5.00E+4n/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Transactivation of human PXR expressed in human HepG2 cells by luciferase reporter gene assay

J Med Chem 57: 1855-79 (2014)


Article DOI: 10.1021/jm4016894
BindingDB Entry DOI: 10.7270/Q2V989JD
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50448494
PNG
(CHEMBL3126657)
Show SMILES COc1ccc2-c3c(C4CCCCC4)c4ccc(cc4n3CC3(CC3c2c1)C(=O)N1C2CC1CNC2)C(=O)NS(=O)(=O)N(C)C |TLB:27:29:35.34.33:31|
Show InChI InChI=1S/C34H41N5O5S/c1-37(2)45(42,43)36-32(40)21-9-11-26-29(13-21)38-19-34(33(41)39-22-14-23(39)18-35-17-22)16-28(34)27-15-24(44-3)10-12-25(27)31(38)30(26)20-7-5-4-6-8-20/h9-13,15,20,22-23,28,35H,4-8,14,16-19H2,1-3H3,(H,36,40)
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n/an/an/an/a>4.00E+4n/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes after 30 mins in presence of NADPH

J Med Chem 57: 1855-79 (2014)


Article DOI: 10.1021/jm4016894
BindingDB Entry DOI: 10.7270/Q2V989JD
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))		BDBM50448508
PNG
(CHEMBL3126860)
Show SMILES COc1ccc2-c3c(C4CCCCC4)c4ccc(cc4n3CC3(CC3c2c1)C(=O)N1C[C@H](C)N(C)[C@H](C)C1)C(=O)NS(=O)(=O)N(C)C |r|
Show InChI InChI=1S/C36H47N5O5S/c1-22-19-40(20-23(2)39(22)5)35(43)36-18-30(36)29-17-26(46-6)13-15-27(29)33-32(24-10-8-7-9-11-24)28-14-12-25(16-31(28)41(33)21-36)34(42)37-47(44,45)38(3)4/h12-17,22-24,30H,7-11,18-21H2,1-6H3,(H,37,42)/t22-,23+,30?,36?
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n/an/an/an/a>5.00E+4n/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Transactivation of human PXR expressed in human HepG2 cells by luciferase reporter gene assay

J Med Chem 57: 1855-79 (2014)


Article DOI: 10.1021/jm4016894
BindingDB Entry DOI: 10.7270/Q2V989JD
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))		BDBM50448507
PNG
(CHEMBL3126861)
Show SMILES COc1ccc2-c3c(C4CCCCC4)c4ccc(cc4n3CC3(CC3c2c1)C(=O)N1C[C@H](C)N([C@H](C)C1)C(C)=O)C(=O)NS(=O)(=O)N(C)C |r|
Show InChI InChI=1S/C37H47N5O6S/c1-22-19-40(20-23(2)42(22)24(3)43)36(45)37-18-31(37)30-17-27(48-6)13-15-28(30)34-33(25-10-8-7-9-11-25)29-14-12-26(16-32(29)41(34)21-37)35(44)38-49(46,47)39(4)5/h12-17,22-23,25,31H,7-11,18-21H2,1-6H3,(H,38,44)/t22-,23+,31?,37?
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n/an/an/an/a>5.00E+4n/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Transactivation of human PXR expressed in human HepG2 cells by luciferase reporter gene assay

J Med Chem 57: 1855-79 (2014)


Article DOI: 10.1021/jm4016894
BindingDB Entry DOI: 10.7270/Q2V989JD
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))		BDBM50448512
PNG
(CHEMBL3126856)
Show SMILES COc1ccc2-c3c(C4CCCCC4)c4ccc(cc4n3CC3(CC3c2c1)C(=O)N1CC(O)(C1)C1CC1)C(=O)NS(=O)(=O)N(C)C
Show InChI InChI=1S/C35H42N4O6S/c1-37(2)46(43,44)36-32(40)22-9-13-26-29(15-22)39-18-34(33(41)38-19-35(42,20-38)23-10-11-23)17-28(34)27-16-24(45-3)12-14-25(27)31(39)30(26)21-7-5-4-6-8-21/h9,12-16,21,23,28,42H,4-8,10-11,17-20H2,1-3H3,(H,36,40)
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n/an/an/an/a>5.00E+4n/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Transactivation of human PXR expressed in human HepG2 cells by luciferase reporter gene assay

J Med Chem 57: 1855-79 (2014)


Article DOI: 10.1021/jm4016894
BindingDB Entry DOI: 10.7270/Q2V989JD
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50448496
PNG
(CHEMBL3126835)
Show SMILES CCN1CC2CC(C1)N2C(=O)[C@]12C[C@H]1c1cc(OC)ccc1-c1c(C3CCCCC3)c3ccc(cc3n1C2)C(=O)NS(=O)(=O)N(C)C |r,TLB:9:8:3.2.7:5,1:2:8:5|
Show InChI InChI=1S/C36H45N5O5S/c1-5-39-19-24-16-25(20-39)41(24)35(43)36-18-30(36)29-17-26(46-4)12-14-27(29)33-32(22-9-7-6-8-10-22)28-13-11-23(15-31(28)40(33)21-36)34(42)37-47(44,45)38(2)3/h11-15,17,22,24-25,30H,5-10,16,18-21H2,1-4H3,(H,37,42)/t24?,25?,30-,36-/m0/s1
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n/an/an/an/a>4.00E+4n/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes after 30 mins in presence of NADPH

J Med Chem 57: 1855-79 (2014)


Article DOI: 10.1021/jm4016894
BindingDB Entry DOI: 10.7270/Q2V989JD
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%