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Compile Data Set for Download or QSAR

Found 36 hits from Amgen, Inc   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
5-hydroxytryptamine receptor 1A


(Homo sapiens (human))
BDBM50396143
PNG
(CHEMBL300739)
Show SMILES O[C@H]1[C@@H](Cc2cc(F)ccc12)N1CCC(=CC1)c1cccc2OCCOc12
Show InChI InChI=1S/C22H22FNO3/c23-16-4-5-17-15(12-16)13-19(21(17)25)24-8-6-14(7-9-24)18-2-1-3-20-22(18)27-11-10-26-20/h1-6,12,19,21,25H,7-11,13H2/t19-,21-/m1/s1
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0.851n/an/an/an/an/an/an/an/a



Amgen, Inc

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant 5HT1A receptor


J Med Chem 55: 6002-20 (2012)


Article DOI: 10.1021/jm300343m
BindingDB Entry DOI: 10.7270/Q2WH2R4H
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (human))
BDBM50396145
PNG
(CHEMBL300100)
Show SMILES O[C@H]1[C@@H](Cc2cc(F)ccc12)N1CCN(CC1)c1cccc2OCCOc12
Show InChI InChI=1S/C21H23FN2O3/c22-15-4-5-16-14(12-15)13-18(20(16)25)24-8-6-23(7-9-24)17-2-1-3-19-21(17)27-11-10-26-19/h1-5,12,18,20,25H,6-11,13H2/t18-,20-/m1/s1
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1.26n/an/an/an/an/an/an/an/a



Amgen, Inc

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant 5HT1A receptor


J Med Chem 55: 6002-20 (2012)


Article DOI: 10.1021/jm300343m
BindingDB Entry DOI: 10.7270/Q2WH2R4H
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50396144
PNG
(CHEMBL2171702)
Show SMILES Cc1nc(C(=O)Nc2cccc(C)n2)c(Nc2cccnc2)s1
Show InChI InChI=1S/C16H15N5OS/c1-10-5-3-7-13(18-10)21-15(22)14-16(23-11(2)19-14)20-12-6-4-8-17-9-12/h3-9,20H,1-2H3,(H,18,21,22)
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9n/an/an/an/an/an/an/an/a



Amgen, Inc

Curated by ChEMBL


Assay Description
Antagonist activity at mGlu5 receptor


J Med Chem 55: 6002-20 (2012)


Article DOI: 10.1021/jm300343m
BindingDB Entry DOI: 10.7270/Q2WH2R4H
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50396142
PNG
(CHEMBL2171706)
Show SMILES Cc1nc(C(=O)Nc2ccc(F)cn2)c(Nc2cccnc2)s1
Show InChI InChI=1S/C15H12FN5OS/c1-9-19-13(14(22)21-12-5-4-10(16)7-18-12)15(23-9)20-11-3-2-6-17-8-11/h2-8,20H,1H3,(H,18,21,22)
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13n/an/an/an/an/an/an/an/a



Amgen, Inc

Curated by ChEMBL


Assay Description
Antagonist activity at mGlu5 receptor


J Med Chem 55: 6002-20 (2012)


Article DOI: 10.1021/jm300343m
BindingDB Entry DOI: 10.7270/Q2WH2R4H
More data for this
Ligand-Target Pair
G-protein coupled receptor 119 (GPR119)


(Homo sapiens (Human))
BDBM50396141
PNG
(CHEMBL2171708)
Show SMILES CC(C)OC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2Oc1ncnc(Oc2cccnc2C)c1C
Show InChI InChI=1S/C22H28N4O5/c1-13(2)29-22(27)26-8-16-10-28-11-17(9-26)19(16)31-21-14(3)20(24-12-25-21)30-18-6-5-7-23-15(18)4/h5-7,12-13,16-17,19H,8-11H2,1-4H3/t16-,17+,19-
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20n/an/an/an/an/an/an/an/a



Amgen, Inc

Curated by ChEMBL


Assay Description
Agonist activity at GPR119


J Med Chem 55: 6002-20 (2012)


Article DOI: 10.1021/jm300343m
BindingDB Entry DOI: 10.7270/Q2WH2R4H
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50396140
PNG
(CHEMBL2171707)
Show SMILES Cc1nc(C(=O)Nc2ccc(F)cn2)c(Nc2cncnc2)s1
Show InChI InChI=1S/C14H11FN6OS/c1-8-19-12(13(22)21-11-3-2-9(15)4-18-11)14(23-8)20-10-5-16-7-17-6-10/h2-7,20H,1H3,(H,18,21,22)
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31n/an/an/an/an/an/an/an/a



Amgen, Inc

Curated by ChEMBL


Assay Description
Antagonist activity at mGlu5 receptor


J Med Chem 55: 6002-20 (2012)


Article DOI: 10.1021/jm300343m
BindingDB Entry DOI: 10.7270/Q2WH2R4H
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50396139
PNG
(CHEMBL2171704)
Show SMILES Cc1nc(C(=O)Nc2ccnc(C)c2)c(Nc2cccnc2)s1
Show InChI InChI=1S/C16H15N5OS/c1-10-8-12(5-7-18-10)20-15(22)14-16(23-11(2)19-14)21-13-4-3-6-17-9-13/h3-9,21H,1-2H3,(H,18,20,22)
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44n/an/an/an/an/an/an/an/a



Amgen, Inc

Curated by ChEMBL


Assay Description
Antagonist activity at mGlu5 receptor


J Med Chem 55: 6002-20 (2012)


Article DOI: 10.1021/jm300343m
BindingDB Entry DOI: 10.7270/Q2WH2R4H
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50396138
PNG
(CHEMBL2171703)
Show SMILES Cc1nc(C(=O)Nc2cccc(CO)n2)c(Nc2cccnc2)s1
Show InChI InChI=1S/C16H15N5O2S/c1-10-18-14(16(24-10)20-11-5-3-7-17-8-11)15(23)21-13-6-2-4-12(9-22)19-13/h2-8,20,22H,9H2,1H3,(H,19,21,23)
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67n/an/an/an/an/an/an/an/a



Amgen, Inc

Curated by ChEMBL


Assay Description
Antagonist activity at mGlu5 receptor


J Med Chem 55: 6002-20 (2012)


Article DOI: 10.1021/jm300343m
BindingDB Entry DOI: 10.7270/Q2WH2R4H
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50396137
PNG
(CHEMBL2171705)
Show SMILES Cc1nc(C(=O)Nc2ccnc(C)c2)c(Nc2cncnc2)s1
Show InChI InChI=1S/C15H14N6OS/c1-9-5-11(3-4-18-9)20-14(22)13-15(23-10(2)19-13)21-12-6-16-8-17-7-12/h3-8,21H,1-2H3,(H,18,20,22)
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81n/an/an/an/an/an/an/an/a



Amgen, Inc

Curated by ChEMBL


Assay Description
Antagonist activity at mGlu5 receptor


J Med Chem 55: 6002-20 (2012)


Article DOI: 10.1021/jm300343m
BindingDB Entry DOI: 10.7270/Q2WH2R4H
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50396136
PNG
(CHEMBL2169905)
Show SMILES Cc1nc(C(=O)Nc2ccc(O)c(C)n2)c(Nc2cccnc2)s1
Show InChI InChI=1S/C16H15N5O2S/c1-9-12(22)5-6-13(18-9)21-15(23)14-16(24-10(2)19-14)20-11-4-3-7-17-8-11/h3-8,20,22H,1-2H3,(H,18,21,23)
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111n/an/an/an/an/an/an/an/a



Amgen, Inc

Curated by ChEMBL


Assay Description
Antagonist activity at mGlu5 receptor


J Med Chem 55: 6002-20 (2012)


Article DOI: 10.1021/jm300343m
BindingDB Entry DOI: 10.7270/Q2WH2R4H
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM50363928
PNG
(CHEMBL1951575)
Show SMILES CC(C)(C)NC(=O)c1ccc(Oc2cc(F)c(CC(O)=O)cc2Cl)c(NS(=O)(=O)c2ccc(cc2Cl)C2CC2)c1
Show InChI InChI=1S/C28H27Cl2FN2O6S/c1-28(2,3)32-27(36)17-6-8-23(39-24-14-21(31)18(11-19(24)29)13-26(34)35)22(12-17)33-40(37,38)25-9-7-16(10-20(25)30)15-4-5-15/h6-12,14-15,33H,4-5,13H2,1-3H3,(H,32,36)(H,34,35)
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1.10E+3n/an/an/an/an/an/an/an/a



Amgen, Inc

Curated by ChEMBL


Assay Description
Competitive inhibition of CYP2C8 in human liver microsomes assessed as paclitaxel 6-hydroxylation after 20 mins by LC-MS/MS analysis


Drug Metab Dispos 40: 2239-49 (2012)


Article DOI: 10.1124/dmd.112.047928
BindingDB Entry DOI: 10.7270/Q2Z039WT
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM50363928
PNG
(CHEMBL1951575)
Show SMILES CC(C)(C)NC(=O)c1ccc(Oc2cc(F)c(CC(O)=O)cc2Cl)c(NS(=O)(=O)c2ccc(cc2Cl)C2CC2)c1
Show InChI InChI=1S/C28H27Cl2FN2O6S/c1-28(2,3)32-27(36)17-6-8-23(39-24-14-21(31)18(11-19(24)29)13-26(34)35)22(12-17)33-40(37,38)25-9-7-16(10-20(25)30)15-4-5-15/h6-12,14-15,33H,4-5,13H2,1-3H3,(H,32,36)(H,34,35)
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1.80E+3n/an/an/an/an/an/an/an/a



Amgen, Inc

Curated by ChEMBL


Assay Description
Biphasic inhibition of CYP2C8 in human liver microsomes assessed as montelukast 36-hydroxylation after 20 mins by LC-MS/MS analysis


Drug Metab Dispos 40: 2239-49 (2012)


Article DOI: 10.1124/dmd.112.047928
BindingDB Entry DOI: 10.7270/Q2Z039WT
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM50088490
PNG
(CHEMBL3526979)
Show SMILES CC(C)(C)NC(=O)c1ccc(Oc2cc(F)c(CC(=O)O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)cc2Cl)c(NS(=O)(=O)c2ccc(cc2Cl)C2CC2)c1
Show InChI InChI=1S/C34H35Cl2FN2O12S/c1-34(2,3)38-31(44)17-6-8-23(22(12-17)39-52(47,48)25-9-7-16(10-20(25)36)15-4-5-15)49-24-14-21(37)18(11-19(24)35)13-26(40)50-33-29(43)27(41)28(42)30(51-33)32(45)46/h6-12,14-15,27-30,33,39,41-43H,4-5,13H2,1-3H3,(H,38,44)(H,45,46)/t27-,28-,29+,30-,33+/m0/s1
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2.70E+3n/an/an/an/an/an/an/an/a



Amgen, Inc

Curated by ChEMBL


Assay Description
Linear mixed inhibition of CYP2C8 in human liver microsomes assessed as paclitaxel 6-hydroxylation after 20 mins by LC-MS/MS analysis


Drug Metab Dispos 40: 2239-49 (2012)


Article DOI: 10.1124/dmd.112.047928
BindingDB Entry DOI: 10.7270/Q2Z039WT
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM50363928
PNG
(CHEMBL1951575)
Show SMILES CC(C)(C)NC(=O)c1ccc(Oc2cc(F)c(CC(O)=O)cc2Cl)c(NS(=O)(=O)c2ccc(cc2Cl)C2CC2)c1
Show InChI InChI=1S/C28H27Cl2FN2O6S/c1-28(2,3)32-27(36)17-6-8-23(39-24-14-21(31)18(11-19(24)29)13-26(34)35)22(12-17)33-40(37,38)25-9-7-16(10-20(25)30)15-4-5-15/h6-12,14-15,33H,4-5,13H2,1-3H3,(H,32,36)(H,34,35)
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6.00E+3n/an/an/an/an/an/an/an/a



Amgen, Inc

Curated by ChEMBL


Assay Description
Competitive inhibition of CYP2C8 in human liver microsomes assessed as rosiglitazone demethylation after 20 mins by LC-MS/MS analysis


Drug Metab Dispos 40: 2239-49 (2012)


Article DOI: 10.1124/dmd.112.047928
BindingDB Entry DOI: 10.7270/Q2Z039WT
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM50088490
PNG
(CHEMBL3526979)
Show SMILES CC(C)(C)NC(=O)c1ccc(Oc2cc(F)c(CC(=O)O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)cc2Cl)c(NS(=O)(=O)c2ccc(cc2Cl)C2CC2)c1
Show InChI InChI=1S/C34H35Cl2FN2O12S/c1-34(2,3)38-31(44)17-6-8-23(22(12-17)39-52(47,48)25-9-7-16(10-20(25)36)15-4-5-15)49-24-14-21(37)18(11-19(24)35)13-26(40)50-33-29(43)27(41)28(42)30(51-33)32(45)46/h6-12,14-15,27-30,33,39,41-43H,4-5,13H2,1-3H3,(H,38,44)(H,45,46)/t27-,28-,29+,30-,33+/m0/s1
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6.90E+3n/an/an/an/an/an/an/an/a



Amgen, Inc

Curated by ChEMBL


Assay Description
Linear mixed inhibition of CYP2C8 in human liver microsomes assessed as rosiglitazone demethylation after 20 mins by LC-MS/MS analysis


Drug Metab Dispos 40: 2239-49 (2012)


Article DOI: 10.1124/dmd.112.047928
BindingDB Entry DOI: 10.7270/Q2Z039WT
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM50088490
PNG
(CHEMBL3526979)
Show SMILES CC(C)(C)NC(=O)c1ccc(Oc2cc(F)c(CC(=O)O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)cc2Cl)c(NS(=O)(=O)c2ccc(cc2Cl)C2CC2)c1
Show InChI InChI=1S/C34H35Cl2FN2O12S/c1-34(2,3)38-31(44)17-6-8-23(22(12-17)39-52(47,48)25-9-7-16(10-20(25)36)15-4-5-15)49-24-14-21(37)18(11-19(24)35)13-26(40)50-33-29(43)27(41)28(42)30(51-33)32(45)46/h6-12,14-15,27-30,33,39,41-43H,4-5,13H2,1-3H3,(H,38,44)(H,45,46)/t27-,28-,29+,30-,33+/m0/s1
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7.30E+3n/an/an/an/an/an/an/an/a



Amgen, Inc

Curated by ChEMBL


Assay Description
Biphasic inhibition of CYP2C8 in human liver microsomes assessed as montelukast 36-hydroxylation after 20 mins by LC-MS/MS analysis


Drug Metab Dispos 40: 2239-49 (2012)


Article DOI: 10.1124/dmd.112.047928
BindingDB Entry DOI: 10.7270/Q2Z039WT
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50088490
PNG
(CHEMBL3526979)
Show SMILES CC(C)(C)NC(=O)c1ccc(Oc2cc(F)c(CC(=O)O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)cc2Cl)c(NS(=O)(=O)c2ccc(cc2Cl)C2CC2)c1
Show InChI InChI=1S/C34H35Cl2FN2O12S/c1-34(2,3)38-31(44)17-6-8-23(22(12-17)39-52(47,48)25-9-7-16(10-20(25)36)15-4-5-15)49-24-14-21(37)18(11-19(24)35)13-26(40)50-33-29(43)27(41)28(42)30(51-33)32(45)46/h6-12,14-15,27-30,33,39,41-43H,4-5,13H2,1-3H3,(H,38,44)(H,45,46)/t27-,28-,29+,30-,33+/m0/s1
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>3.00E+4n/an/an/an/an/an/an/an/a



Amgen, Inc

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate after 5 to 30 mins by LC-MS/MS analysis


Drug Metab Dispos 40: 2239-49 (2012)


Article DOI: 10.1124/dmd.112.047928
BindingDB Entry DOI: 10.7270/Q2Z039WT
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50088490
PNG
(CHEMBL3526979)
Show SMILES CC(C)(C)NC(=O)c1ccc(Oc2cc(F)c(CC(=O)O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)cc2Cl)c(NS(=O)(=O)c2ccc(cc2Cl)C2CC2)c1
Show InChI InChI=1S/C34H35Cl2FN2O12S/c1-34(2,3)38-31(44)17-6-8-23(22(12-17)39-52(47,48)25-9-7-16(10-20(25)36)15-4-5-15)49-24-14-21(37)18(11-19(24)35)13-26(40)50-33-29(43)27(41)28(42)30(51-33)32(45)46/h6-12,14-15,27-30,33,39,41-43H,4-5,13H2,1-3H3,(H,38,44)(H,45,46)/t27-,28-,29+,30-,33+/m0/s1
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>3.00E+4n/an/an/an/an/an/an/an/a



Amgen, Inc

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 5 to 30 mins by LC-MS/MS analysis


Drug Metab Dispos 40: 2239-49 (2012)


Article DOI: 10.1124/dmd.112.047928
BindingDB Entry DOI: 10.7270/Q2Z039WT
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50363928
PNG
(CHEMBL1951575)
Show SMILES CC(C)(C)NC(=O)c1ccc(Oc2cc(F)c(CC(O)=O)cc2Cl)c(NS(=O)(=O)c2ccc(cc2Cl)C2CC2)c1
Show InChI InChI=1S/C28H27Cl2FN2O6S/c1-28(2,3)32-27(36)17-6-8-23(39-24-14-21(31)18(11-19(24)29)13-26(34)35)22(12-17)33-40(37,38)25-9-7-16(10-20(25)30)15-4-5-15/h6-12,14-15,33H,4-5,13H2,1-3H3,(H,32,36)(H,34,35)
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>3.00E+4n/an/an/an/an/an/an/an/a



Amgen, Inc

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 5 to 30 mins by LC-MS/MS analysis


Drug Metab Dispos 40: 2239-49 (2012)


Article DOI: 10.1124/dmd.112.047928
BindingDB Entry DOI: 10.7270/Q2Z039WT
More data for this
Ligand-Target Pair
Cytochrome P450 2E1


(Homo sapiens (Human))
BDBM50088490
PNG
(CHEMBL3526979)
Show SMILES CC(C)(C)NC(=O)c1ccc(Oc2cc(F)c(CC(=O)O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)cc2Cl)c(NS(=O)(=O)c2ccc(cc2Cl)C2CC2)c1
Show InChI InChI=1S/C34H35Cl2FN2O12S/c1-34(2,3)38-31(44)17-6-8-23(22(12-17)39-52(47,48)25-9-7-16(10-20(25)36)15-4-5-15)49-24-14-21(37)18(11-19(24)35)13-26(40)50-33-29(43)27(41)28(42)30(51-33)32(45)46/h6-12,14-15,27-30,33,39,41-43H,4-5,13H2,1-3H3,(H,38,44)(H,45,46)/t27-,28-,29+,30-,33+/m0/s1
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>3.00E+4n/an/an/an/an/an/an/an/a



Amgen, Inc

Curated by ChEMBL


Assay Description
Inhibition of CYP2E1 in human liver microsomes using chlorzoxazone as substrate after 5 to 30 mins by LC-MS/MS analysis


Drug Metab Dispos 40: 2239-49 (2012)


Article DOI: 10.1124/dmd.112.047928
BindingDB Entry DOI: 10.7270/Q2Z039WT
More data for this
Ligand-Target Pair
Cytochrome P450 2E1


(Homo sapiens (Human))
BDBM50363928
PNG
(CHEMBL1951575)
Show SMILES CC(C)(C)NC(=O)c1ccc(Oc2cc(F)c(CC(O)=O)cc2Cl)c(NS(=O)(=O)c2ccc(cc2Cl)C2CC2)c1
Show InChI InChI=1S/C28H27Cl2FN2O6S/c1-28(2,3)32-27(36)17-6-8-23(39-24-14-21(31)18(11-19(24)29)13-26(34)35)22(12-17)33-40(37,38)25-9-7-16(10-20(25)30)15-4-5-15/h6-12,14-15,33H,4-5,13H2,1-3H3,(H,32,36)(H,34,35)
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Amgen, Inc

Curated by ChEMBL


Assay Description
Inhibition of CYP2E1 in human liver microsomes using chlorzoxazone as substrate after 5 to 30 mins by LC-MS/MS analysis


Drug Metab Dispos 40: 2239-49 (2012)


Article DOI: 10.1124/dmd.112.047928
BindingDB Entry DOI: 10.7270/Q2Z039WT
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50088490
PNG
(CHEMBL3526979)
Show SMILES CC(C)(C)NC(=O)c1ccc(Oc2cc(F)c(CC(=O)O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)cc2Cl)c(NS(=O)(=O)c2ccc(cc2Cl)C2CC2)c1
Show InChI InChI=1S/C34H35Cl2FN2O12S/c1-34(2,3)38-31(44)17-6-8-23(22(12-17)39-52(47,48)25-9-7-16(10-20(25)36)15-4-5-15)49-24-14-21(37)18(11-19(24)35)13-26(40)50-33-29(43)27(41)28(42)30(51-33)32(45)46/h6-12,14-15,27-30,33,39,41-43H,4-5,13H2,1-3H3,(H,38,44)(H,45,46)/t27-,28-,29+,30-,33+/m0/s1
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>3.00E+4n/an/an/an/an/an/an/an/a



Amgen, Inc

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate after 5 to 30 mins by LC-MS/MS analysis


Drug Metab Dispos 40: 2239-49 (2012)


Article DOI: 10.1124/dmd.112.047928
BindingDB Entry DOI: 10.7270/Q2Z039WT
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50363928
PNG
(CHEMBL1951575)
Show SMILES CC(C)(C)NC(=O)c1ccc(Oc2cc(F)c(CC(O)=O)cc2Cl)c(NS(=O)(=O)c2ccc(cc2Cl)C2CC2)c1
Show InChI InChI=1S/C28H27Cl2FN2O6S/c1-28(2,3)32-27(36)17-6-8-23(39-24-14-21(31)18(11-19(24)29)13-26(34)35)22(12-17)33-40(37,38)25-9-7-16(10-20(25)30)15-4-5-15/h6-12,14-15,33H,4-5,13H2,1-3H3,(H,32,36)(H,34,35)
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>3.00E+4n/an/an/an/an/an/an/an/a



Amgen, Inc

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate after 5 to 30 mins by LC-MS/MS analysis


Drug Metab Dispos 40: 2239-49 (2012)


Article DOI: 10.1124/dmd.112.047928
BindingDB Entry DOI: 10.7270/Q2Z039WT
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50088490
PNG
(CHEMBL3526979)
Show SMILES CC(C)(C)NC(=O)c1ccc(Oc2cc(F)c(CC(=O)O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)cc2Cl)c(NS(=O)(=O)c2ccc(cc2Cl)C2CC2)c1
Show InChI InChI=1S/C34H35Cl2FN2O12S/c1-34(2,3)38-31(44)17-6-8-23(22(12-17)39-52(47,48)25-9-7-16(10-20(25)36)15-4-5-15)49-24-14-21(37)18(11-19(24)35)13-26(40)50-33-29(43)27(41)28(42)30(51-33)32(45)46/h6-12,14-15,27-30,33,39,41-43H,4-5,13H2,1-3H3,(H,38,44)(H,45,46)/t27-,28-,29+,30-,33+/m0/s1
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>3.00E+4n/an/an/an/an/an/an/an/a



Amgen, Inc

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 in human liver microsomes using (S)-Mephenytoin as substrate after 5 to 30 mins by LC-MS/MS analysis


Drug Metab Dispos 40: 2239-49 (2012)


Article DOI: 10.1124/dmd.112.047928
BindingDB Entry DOI: 10.7270/Q2Z039WT
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50363928
PNG
(CHEMBL1951575)
Show SMILES CC(C)(C)NC(=O)c1ccc(Oc2cc(F)c(CC(O)=O)cc2Cl)c(NS(=O)(=O)c2ccc(cc2Cl)C2CC2)c1
Show InChI InChI=1S/C28H27Cl2FN2O6S/c1-28(2,3)32-27(36)17-6-8-23(39-24-14-21(31)18(11-19(24)29)13-26(34)35)22(12-17)33-40(37,38)25-9-7-16(10-20(25)30)15-4-5-15/h6-12,14-15,33H,4-5,13H2,1-3H3,(H,32,36)(H,34,35)
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Amgen, Inc

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 in human liver microsomes using (S)-Mephenytoin as substrate after 5 to 30 mins by LC-MS/MS analysis


Drug Metab Dispos 40: 2239-49 (2012)


Article DOI: 10.1124/dmd.112.047928
BindingDB Entry DOI: 10.7270/Q2Z039WT
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50088490
PNG
(CHEMBL3526979)
Show SMILES CC(C)(C)NC(=O)c1ccc(Oc2cc(F)c(CC(=O)O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)cc2Cl)c(NS(=O)(=O)c2ccc(cc2Cl)C2CC2)c1
Show InChI InChI=1S/C34H35Cl2FN2O12S/c1-34(2,3)38-31(44)17-6-8-23(22(12-17)39-52(47,48)25-9-7-16(10-20(25)36)15-4-5-15)49-24-14-21(37)18(11-19(24)35)13-26(40)50-33-29(43)27(41)28(42)30(51-33)32(45)46/h6-12,14-15,27-30,33,39,41-43H,4-5,13H2,1-3H3,(H,38,44)(H,45,46)/t27-,28-,29+,30-,33+/m0/s1
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>3.00E+4n/an/an/an/an/an/an/an/a



Amgen, Inc

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate after 5 to 30 mins by LC-MS/MS analysis


Drug Metab Dispos 40: 2239-49 (2012)


Article DOI: 10.1124/dmd.112.047928
BindingDB Entry DOI: 10.7270/Q2Z039WT
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50363928
PNG
(CHEMBL1951575)
Show SMILES CC(C)(C)NC(=O)c1ccc(Oc2cc(F)c(CC(O)=O)cc2Cl)c(NS(=O)(=O)c2ccc(cc2Cl)C2CC2)c1
Show InChI InChI=1S/C28H27Cl2FN2O6S/c1-28(2,3)32-27(36)17-6-8-23(39-24-14-21(31)18(11-19(24)29)13-26(34)35)22(12-17)33-40(37,38)25-9-7-16(10-20(25)30)15-4-5-15/h6-12,14-15,33H,4-5,13H2,1-3H3,(H,32,36)(H,34,35)
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Amgen, Inc

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate after 5 to 30 mins by LC-MS/MS analysis


Drug Metab Dispos 40: 2239-49 (2012)


Article DOI: 10.1124/dmd.112.047928
BindingDB Entry DOI: 10.7270/Q2Z039WT
More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))
BDBM50088490
PNG
(CHEMBL3526979)
Show SMILES CC(C)(C)NC(=O)c1ccc(Oc2cc(F)c(CC(=O)O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)cc2Cl)c(NS(=O)(=O)c2ccc(cc2Cl)C2CC2)c1
Show InChI InChI=1S/C34H35Cl2FN2O12S/c1-34(2,3)38-31(44)17-6-8-23(22(12-17)39-52(47,48)25-9-7-16(10-20(25)36)15-4-5-15)49-24-14-21(37)18(11-19(24)35)13-26(40)50-33-29(43)27(41)28(42)30(51-33)32(45)46/h6-12,14-15,27-30,33,39,41-43H,4-5,13H2,1-3H3,(H,38,44)(H,45,46)/t27-,28-,29+,30-,33+/m0/s1
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>3.00E+4n/an/an/an/an/an/an/an/a



Amgen, Inc

Curated by ChEMBL


Assay Description
Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate after 5 to 30 mins by LC-MS/MS analysis


Drug Metab Dispos 40: 2239-49 (2012)


Article DOI: 10.1124/dmd.112.047928
BindingDB Entry DOI: 10.7270/Q2Z039WT
More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))
BDBM50363928
PNG
(CHEMBL1951575)
Show SMILES CC(C)(C)NC(=O)c1ccc(Oc2cc(F)c(CC(O)=O)cc2Cl)c(NS(=O)(=O)c2ccc(cc2Cl)C2CC2)c1
Show InChI InChI=1S/C28H27Cl2FN2O6S/c1-28(2,3)32-27(36)17-6-8-23(39-24-14-21(31)18(11-19(24)29)13-26(34)35)22(12-17)33-40(37,38)25-9-7-16(10-20(25)30)15-4-5-15/h6-12,14-15,33H,4-5,13H2,1-3H3,(H,32,36)(H,34,35)
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>3.00E+4n/an/an/an/an/an/an/an/a



Amgen, Inc

Curated by ChEMBL


Assay Description
Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate after 5 to 30 mins by LC-MS/MS analysis


Drug Metab Dispos 40: 2239-49 (2012)


Article DOI: 10.1124/dmd.112.047928
BindingDB Entry DOI: 10.7270/Q2Z039WT
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50088490
PNG
(CHEMBL3526979)
Show SMILES CC(C)(C)NC(=O)c1ccc(Oc2cc(F)c(CC(=O)O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)cc2Cl)c(NS(=O)(=O)c2ccc(cc2Cl)C2CC2)c1
Show InChI InChI=1S/C34H35Cl2FN2O12S/c1-34(2,3)38-31(44)17-6-8-23(22(12-17)39-52(47,48)25-9-7-16(10-20(25)36)15-4-5-15)49-24-14-21(37)18(11-19(24)35)13-26(40)50-33-29(43)27(41)28(42)30(51-33)32(45)46/h6-12,14-15,27-30,33,39,41-43H,4-5,13H2,1-3H3,(H,38,44)(H,45,46)/t27-,28-,29+,30-,33+/m0/s1
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>3.00E+4n/an/an/an/an/an/an/an/a



Amgen, Inc

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate after 5 to 30 mins by LC-MS/MS analysis


Drug Metab Dispos 40: 2239-49 (2012)


Article DOI: 10.1124/dmd.112.047928
BindingDB Entry DOI: 10.7270/Q2Z039WT
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50363928
PNG
(CHEMBL1951575)
Show SMILES CC(C)(C)NC(=O)c1ccc(Oc2cc(F)c(CC(O)=O)cc2Cl)c(NS(=O)(=O)c2ccc(cc2Cl)C2CC2)c1
Show InChI InChI=1S/C28H27Cl2FN2O6S/c1-28(2,3)32-27(36)17-6-8-23(39-24-14-21(31)18(11-19(24)29)13-26(34)35)22(12-17)33-40(37,38)25-9-7-16(10-20(25)30)15-4-5-15/h6-12,14-15,33H,4-5,13H2,1-3H3,(H,32,36)(H,34,35)
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Amgen, Inc

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate after 5 to 30 mins by LC-MS/MS analysis


Drug Metab Dispos 40: 2239-49 (2012)


Article DOI: 10.1124/dmd.112.047928
BindingDB Entry DOI: 10.7270/Q2Z039WT
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50363928
PNG
(CHEMBL1951575)
Show SMILES CC(C)(C)NC(=O)c1ccc(Oc2cc(F)c(CC(O)=O)cc2Cl)c(NS(=O)(=O)c2ccc(cc2Cl)C2CC2)c1
Show InChI InChI=1S/C28H27Cl2FN2O6S/c1-28(2,3)32-27(36)17-6-8-23(39-24-14-21(31)18(11-19(24)29)13-26(34)35)22(12-17)33-40(37,38)25-9-7-16(10-20(25)30)15-4-5-15/h6-12,14-15,33H,4-5,13H2,1-3H3,(H,32,36)(H,34,35)
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>3.00E+4n/an/an/an/an/an/an/an/a



Amgen, Inc

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate after 5 to 30 mins by LC-MS/MS analysis


Drug Metab Dispos 40: 2239-49 (2012)


Article DOI: 10.1124/dmd.112.047928
BindingDB Entry DOI: 10.7270/Q2Z039WT
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM50088489
PNG
(CHEMBL3527324)
Show SMILES CC(C)(CO)NC(=O)c1ccc(Oc2cc(F)c(CC(O)=O)cc2Cl)c(NS(=O)(=O)c2ccc(cc2Cl)C2CC2)c1
Show InChI InChI=1S/C28H27Cl2FN2O7S/c1-28(2,14-34)32-27(37)17-5-7-23(40-24-13-21(31)18(10-19(24)29)12-26(35)36)22(11-17)33-41(38,39)25-8-6-16(9-20(25)30)15-3-4-15/h5-11,13,15,33-34H,3-4,12,14H2,1-2H3,(H,32,37)(H,35,36)
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3.17E+4n/an/an/an/an/an/an/an/a



Amgen, Inc

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP2C8 (unknown origin) treated with AMG 853


Drug Metab Dispos 40: 2239-49 (2012)


Article DOI: 10.1124/dmd.112.047928
BindingDB Entry DOI: 10.7270/Q2Z039WT
More data for this
Ligand-Target Pair
Cytochrome P450 2J2


(Homo sapiens (Human))
BDBM50088489
PNG
(CHEMBL3527324)
Show SMILES CC(C)(CO)NC(=O)c1ccc(Oc2cc(F)c(CC(O)=O)cc2Cl)c(NS(=O)(=O)c2ccc(cc2Cl)C2CC2)c1
Show InChI InChI=1S/C28H27Cl2FN2O7S/c1-28(2,14-34)32-27(37)17-5-7-23(40-24-13-21(31)18(10-19(24)29)12-26(35)36)22(11-17)33-41(38,39)25-8-6-16(9-20(25)30)15-3-4-15/h5-11,13,15,33-34H,3-4,12,14H2,1-2H3,(H,32,37)(H,35,36)
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2.40E+5n/an/an/an/an/an/an/an/a



Amgen, Inc

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP2J2 (unknown origin) treated with AMG 853


Drug Metab Dispos 40: 2239-49 (2012)


Article DOI: 10.1124/dmd.112.047928
BindingDB Entry DOI: 10.7270/Q2Z039WT
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (human))
BDBM50396146
PNG
(CHEMBL51457)
Show SMILES O[C@H]1[C@@H](Cc2cc(F)ccc12)N1CCC(CC1)c1cccc2OCCOc12
Show InChI InChI=1S/C22H24FNO3/c23-16-4-5-17-15(12-16)13-19(21(17)25)24-8-6-14(7-9-24)18-2-1-3-20-22(18)27-11-10-26-20/h1-5,12,14,19,21,25H,6-11,13H2/t19-,21-/m1/s1
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4.37E+8n/an/an/an/an/an/an/an/a



Amgen, Inc

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant 5HT1A receptor


J Med Chem 55: 6002-20 (2012)


Article DOI: 10.1021/jm300343m
BindingDB Entry DOI: 10.7270/Q2WH2R4H
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM50363928
PNG
(CHEMBL1951575)
Show SMILES CC(C)(C)NC(=O)c1ccc(Oc2cc(F)c(CC(O)=O)cc2Cl)c(NS(=O)(=O)c2ccc(cc2Cl)C2CC2)c1
Show InChI InChI=1S/C28H27Cl2FN2O6S/c1-28(2,3)32-27(36)17-6-8-23(39-24-14-21(31)18(11-19(24)29)13-26(34)35)22(12-17)33-40(37,38)25-9-7-16(10-20(25)30)15-4-5-15/h6-12,14-15,33H,4-5,13H2,1-3H3,(H,32,36)(H,34,35)
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Article
PubMed
n/an/a 5.40E+3n/an/an/an/an/an/a



Amgen, Inc

Curated by ChEMBL


Assay Description
Inhibition of CYP2C8 in human liver microsomes assessed as paclitaxel 6-hydroxylation after 5 to 30 mins by LC-MS/MS analysis


Drug Metab Dispos 40: 2239-49 (2012)


Article DOI: 10.1124/dmd.112.047928
BindingDB Entry DOI: 10.7270/Q2Z039WT
More data for this
Ligand-Target Pair