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Compile Data Set for Download or QSAR

Found 326 hits Enz. Inhib. hit(s) with Target = 'Cytochrome P450 2B6'   
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 2B6


(Homo sapiens (Human))
BDBM85509
PNG
(CAS_55142-85-3 | NSC_5472 | Ticlopidine)
Show SMILES Clc1ccccc1CN1CCc2sccc2C1
Show InChI InChI=1S/C14H14ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-4,6,8H,5,7,9-10H2
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200n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Inc

Curated by ChEMBL


Assay Description
Mechanism based inhibition of human cytochrome P450 2B6 measured by bupropion hydroxylation using human liver microsomes


Curr Drug Metab 6: 413-54 (2005)


Article DOI: 10.2174/138920005774330639
BindingDB Entry DOI: 10.7270/Q2VQ33X3
More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))
BDBM50333117
PNG
((2R,3S)-2,3-bis(2,4-difluorophenyl)-1-(1H-1,2,4-tr...)
Show SMILES C[C@@H](c1ncncc1F)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
Show InChI InChI=1/C16H14F3N5O/c1-10(15-14(19)5-20-7-22-15)16(25,6-24-9-21-8-23-24)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3/t10-,16+/s2
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340n/an/an/an/an/an/an/an/a



Indiana University

Curated by ChEMBL


Assay Description
Inhibition of CYP2B6 in human liver microsomes assessed as bupropion 4-hydroxylation after 15 mins by Dixon plot analysis


Antimicrob Agents Chemother 53: 541-51 (2009)


Article DOI: 10.1128/AAC.01123-08
BindingDB Entry DOI: 10.7270/Q2H13285
More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))
BDBM50333117
PNG
((2R,3S)-2,3-bis(2,4-difluorophenyl)-1-(1H-1,2,4-tr...)
Show SMILES C[C@@H](c1ncncc1F)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
Show InChI InChI=1/C16H14F3N5O/c1-10(15-14(19)5-20-7-22-15)16(25,6-24-9-21-8-23-24)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3/t10-,16+/s2
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400n/an/an/an/an/an/an/an/a



Indiana University

Curated by ChEMBL


Assay Description
Inhibition of CYP2B6 in human liver microsomes assessed as efavirenz 8-hydroxylation after 10 mins by Dixon plot analysis


Antimicrob Agents Chemother 53: 541-51 (2009)


Article DOI: 10.1128/AAC.01123-08
BindingDB Entry DOI: 10.7270/Q2H13285
More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))
BDBM50397662
PNG
(CLOPIDOGREL)
Show SMILES COC(=O)[C@@H](N1CCc2sccc2C1)c1ccccc1Cl
Show InChI InChI=1S/C16H16ClNO2S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14/h2-5,7,9,15H,6,8,10H2,1H3/t15-/m0/s1
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500n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Inc

Curated by ChEMBL


Assay Description
Mechanism based inhibition of human cytochrome P450 2B6 using human liver microsomes


Curr Drug Metab 6: 413-54 (2005)


Article DOI: 10.2174/138920005774330639
BindingDB Entry DOI: 10.7270/Q2VQ33X3
More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))
BDBM50397662
PNG
(CLOPIDOGREL)
Show SMILES COC(=O)[C@@H](N1CCc2sccc2C1)c1ccccc1Cl
Show InChI InChI=1S/C16H16ClNO2S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14/h2-5,7,9,15H,6,8,10H2,1H3/t15-/m0/s1
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500n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Time dependent inhibition of CYP2B6 in human liver microsomes


J Med Chem 55: 4896-933 (2012)


Article DOI: 10.1021/jm300065h
BindingDB Entry DOI: 10.7270/Q2PG1SVR
More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))
BDBM85509
PNG
(CAS_55142-85-3 | NSC_5472 | Ticlopidine)
Show SMILES Clc1ccccc1CN1CCc2sccc2C1
Show InChI InChI=1S/C14H14ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-4,6,8H,5,7,9-10H2
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800n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Inc

Curated by ChEMBL


Assay Description
Mechanism based inhibition of human cytochrome P450 2B6 measured by bupropion hydroxylation using recombinant CYP2B6


Curr Drug Metab 6: 413-54 (2005)


Article DOI: 10.2174/138920005774330639
BindingDB Entry DOI: 10.7270/Q2VQ33X3
More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))
BDBM50187243
PNG
(17-ethinyl-3,17-estradiol | 17-ethinyl-3,17-oestra...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)C#C
Show InChI InChI=1/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/s2
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800n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Inc

Curated by ChEMBL


Assay Description
Mechanism based inhibition of human cytochrome P450 2B6 measured by 7-EFC O-deethylation


Curr Drug Metab 6: 413-54 (2005)


Article DOI: 10.2174/138920005774330639
BindingDB Entry DOI: 10.7270/Q2VQ33X3
More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))
BDBM20607
PNG
((2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}ethy...)
Show SMILES CC\C(=C(/c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
Show InChI InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25-
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900n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Inc

Curated by ChEMBL


Assay Description
Mechanism based inhibition of human cytochrome P450 2B6 measured by 7-EFC O-deethylation


Curr Drug Metab 6: 413-54 (2005)


Article DOI: 10.2174/138920005774330639
BindingDB Entry DOI: 10.7270/Q2VQ33X3
More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))
BDBM50187243
PNG
(17-ethinyl-3,17-estradiol | 17-ethinyl-3,17-oestra...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)C#C
Show InChI InChI=1/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/s2
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900n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Inc

Curated by ChEMBL


Assay Description
Mechanism based inhibition of human cytochrome P450 2B6 measured by 7-EFC O-deethylation


Curr Drug Metab 6: 413-54 (2005)


Article DOI: 10.2174/138920005774330639
BindingDB Entry DOI: 10.7270/Q2VQ33X3
More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))
BDBM50397662
PNG
(CLOPIDOGREL)
Show SMILES COC(=O)[C@@H](N1CCc2sccc2C1)c1ccccc1Cl
Show InChI InChI=1S/C16H16ClNO2S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14/h2-5,7,9,15H,6,8,10H2,1H3/t15-/m0/s1
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1.10E+3n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Inc

Curated by ChEMBL


Assay Description
Mechanism based inhibition of human cytochrome P450 2B6 using recombinant CYP2B6


Curr Drug Metab 6: 413-54 (2005)


Article DOI: 10.2174/138920005774330639
BindingDB Entry DOI: 10.7270/Q2VQ33X3
More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))
BDBM50418085
PNG
(CHEMBL1743344)
Show SMILES CC(C)(N1CCCCC1)c1ccccc1
Show InChI InChI=1S/C14H21N/c1-14(2,13-9-5-3-6-10-13)15-11-7-4-8-12-15/h3,5-6,9-10H,4,7-8,11-12H2,1-2H3
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1.20E+3n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Inc

Curated by ChEMBL


Assay Description
Mechanism based inhibition of human cytochrome P450 2B6


Curr Drug Metab 6: 413-54 (2005)


Article DOI: 10.2174/138920005774330639
BindingDB Entry DOI: 10.7270/Q2VQ33X3
More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))
BDBM50418086
PNG
(THIOTEPA | Thioplex)
Show SMILES S=P(N1CC1)(N1CC1)N1CC1
Show InChI InChI=1S/C6H12N3PS/c11-10(7-1-2-7,8-3-4-8)9-5-6-9/h1-6H2
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2.20E+3n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Inc

Curated by ChEMBL


Assay Description
Mechanism based inhibition of human cytochrome P450 2B6 measured by bupropion hydroxylation using a recombinant system


Curr Drug Metab 6: 413-54 (2005)


Article DOI: 10.2174/138920005774330639
BindingDB Entry DOI: 10.7270/Q2VQ33X3
More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))
BDBM50418086
PNG
(THIOTEPA | Thioplex)
Show SMILES S=P(N1CC1)(N1CC1)N1CC1
Show InChI InChI=1S/C6H12N3PS/c11-10(7-1-2-7,8-3-4-8)9-5-6-9/h1-6H2
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3.80E+3n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Inc

Curated by ChEMBL


Assay Description
Mechanism based inhibition of human cytochrome P450 2B6 measured by bupropion hydroxylation using human liver microsomes


Curr Drug Metab 6: 413-54 (2005)


Article DOI: 10.2174/138920005774330639
BindingDB Entry DOI: 10.7270/Q2VQ33X3
More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))
BDBM50088447
PNG
((+)-ARTEMISININ | (+)-Artemisinin | CHEBI:223316)
Show SMILES C[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4
Show InChI InChI=1/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10+,11+,13-,14-,15-/s2
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4.60E+3n/an/an/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Competitive reversible inhibition of CYP2B6 in human liver microsomes incubated for 3 mins prior to NADPH addition measured after 10 mins by Dixon pl...


Drug Metab Dispos 40: 1757-64 (2012)


Article DOI: 10.1124/dmd.112.045765
BindingDB Entry DOI: 10.7270/Q2QJ7K0B
More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))
BDBM50418087
PNG
(CHEMBL1743351)
Show SMILES COc1ccc(cc1OCC#C)C(=O)Nc1c(Cl)cncc1Cl
Show InChI InChI=1S/C16H12Cl2N2O3/c1-3-6-23-14-7-10(4-5-13(14)22-2)16(21)20-15-11(17)8-19-9-12(15)18/h1,4-5,7-9H,6H2,2H3,(H,19,20,21)
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5.10E+3n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Inc

Curated by ChEMBL


Assay Description
Mechanism based inhibition of human cytochrome P450 2B6 measured by N-(3,5-dichloro-4-pyridyl)-3- (cyclopentoxy)-4- methoxybenzamide (DCMB) hydroxyla...


Curr Drug Metab 6: 413-54 (2005)


Article DOI: 10.2174/138920005774330639
BindingDB Entry DOI: 10.7270/Q2VQ33X3
More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))
BDBM50310823
PNG
(CHEMBL1078442 | bergamottin)
Show SMILES CC(C)=CCC\C(C)=C\COc1c2ccoc2cc2oc(=O)ccc12
Show InChI InChI=1S/C21H22O4/c1-14(2)5-4-6-15(3)9-11-24-21-16-7-8-20(22)25-19(16)13-18-17(21)10-12-23-18/h5,7-10,12-13H,4,6,11H2,1-3H3/b15-9+
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5.20E+3n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Inc

Curated by ChEMBL


Assay Description
Mechanism based inhibition of human cytochrome P450 2B6


Curr Drug Metab 6: 413-54 (2005)


Article DOI: 10.2174/138920005774330639
BindingDB Entry DOI: 10.7270/Q2VQ33X3
More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))
BDBM82507
PNG
((+/-)-Methadone | CAS_5967-73-7 | METHADONE | Meth...)
Show SMILES CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1
Show InChI InChI=1/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3
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1.00E+4n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inactivation of C-terminal His4-tagged human CYP2B6 lacking 21 N-terminal residues expressed in Escherichia coli C41 (DE3) assessed as decreases in f...


Drug Metab Dispos 40: 1765-70 (2012)


Article DOI: 10.1124/dmd.112.045971
BindingDB Entry DOI: 10.7270/Q21V5GP6
More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))
BDBM83449
PNG
(1-(1-phenylcyclohexyl)piperidine;hydrochloride | M...)
Show SMILES C1CCN(CC1)C1(CCCCC1)c1ccccc1
Show InChI InChI=1S/C17H25N/c1-4-10-16(11-5-1)17(12-6-2-7-13-17)18-14-8-3-9-15-18/h1,4-5,10-11H,2-3,6-9,12-15H2
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1.00E+4n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Inc

Curated by ChEMBL


Assay Description
Mechanism based inhibition of human cytochrome P450 2B6


Curr Drug Metab 6: 413-54 (2005)


Article DOI: 10.2174/138920005774330639
BindingDB Entry DOI: 10.7270/Q2VQ33X3
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=1/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+/s2
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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 2B6


(Homo sapiens (Human))
BDBM50418086
PNG
(THIOTEPA | Thioplex)
Show SMILES S=P(N1CC1)(N1CC1)N1CC1
Show InChI InChI=1S/C6H12N3PS/c11-10(7-1-2-7,8-3-4-8)9-5-6-9/h1-6H2
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5.00E+4n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Inc

Curated by ChEMBL


Assay Description
Mechanism based inhibition of human cytochrome P450 2B6


Curr Drug Metab 6: 413-54 (2005)


Article DOI: 10.2174/138920005774330639
BindingDB Entry DOI: 10.7270/Q2VQ33X3
More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))
BDBM50123453
PNG
(CHEMBL3623290)
Show SMILES COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC(=O)N1CCN(C)C[C@H]1C
Show InChI InChI=1/C22H23ClFN5O3/c1-13-11-28(2)7-8-29(13)22(30)32-19-9-14-17(10-18(19)31-3)25-12-26-21(14)27-16-6-4-5-15(23)20(16)24/h4-6,9-10,12-13H,7-8,11H2,1-3H3,(H,25,26,27)/t13-/s2
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n/an/a>50n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP2B6 (unknown origin)


J Med Chem 58: 8200-15 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01073
BindingDB Entry DOI: 10.7270/Q29P33FH
More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))
BDBM50366395
PNG
(CHEMBL4175869)
Show SMILES Cl.Cl.NCc1ccc(s1)-c1cnccc1-c1ccccc1
Show InChI InChI=1S/C16H14N2S.2ClH/c17-10-13-6-7-16(19-13)15-11-18-9-8-14(15)12-4-2-1-3-5-12;;/h1-9,11H,10,17H2;2*1H
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n/an/a 60n/an/an/an/an/an/a



Washington State University

Curated by ChEMBL


Assay Description
Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system...


J Med Chem 61: 7065-7086 (2018)

More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))
BDBM50366411
PNG
(CHEMBL4160749)
Show SMILES Cl.Cl.NCc1ccc(s1)-c1cnccc1-c1ccoc1
Show InChI InChI=1S/C14H12N2OS.2ClH/c15-7-11-1-2-14(18-11)13-8-16-5-3-12(13)10-4-6-17-9-10;;/h1-6,8-9H,7,15H2;2*1H
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n/an/a 62n/an/an/an/an/an/a



Washington State University

Curated by ChEMBL


Assay Description
Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system...


J Med Chem 61: 7065-7086 (2018)

More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))
BDBM50366399
PNG
(CHEMBL4168669)
Show SMILES Cl.Cl.NCc1ccc(s1)-c1cnccc1-c1ccco1
Show InChI InChI=1S/C14H12N2OS.2ClH/c15-8-10-3-4-14(18-10)12-9-16-6-5-11(12)13-2-1-7-17-13;;/h1-7,9H,8,15H2;2*1H
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n/an/a 73n/an/an/an/an/an/a



Washington State University

Curated by ChEMBL


Assay Description
Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system...


J Med Chem 61: 7065-7086 (2018)

More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))
BDBM50366379
PNG
(CHEMBL4165249)
Show SMILES Cl.Cl.CCCc1ccncc1-c1ccc(CN)s1
Show InChI InChI=1S/C13H16N2S.2ClH/c1-2-3-10-6-7-15-9-12(10)13-5-4-11(8-14)16-13;;/h4-7,9H,2-3,8,14H2,1H3;2*1H
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n/an/a 87n/an/an/an/an/an/a



Washington State University

Curated by ChEMBL


Assay Description
Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system...


J Med Chem 61: 7065-7086 (2018)

More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))
BDBM50366426
PNG
(CHEMBL4161819)
Show SMILES Cl.Cl.CCc1ccncc1-c1ccc(CN)s1
Show InChI InChI=1S/C12H14N2S.2ClH/c1-2-9-5-6-14-8-11(9)12-4-3-10(7-13)15-12;;/h3-6,8H,2,7,13H2,1H3;2*1H
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n/an/a 93n/an/an/an/an/an/a



Washington State University

Curated by ChEMBL


Assay Description
Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system...


J Med Chem 61: 7065-7086 (2018)

More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))
BDBM50366435
PNG
(CHEMBL4161400)
Show SMILES Cl.Cl.NCc1ccc(o1)-c1cnccc1-c1ccco1
Show InChI InChI=1S/C14H12N2O2.2ClH/c15-8-10-3-4-14(18-10)12-9-16-6-5-11(12)13-2-1-7-17-13;;/h1-7,9H,8,15H2;2*1H
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n/an/a 120n/an/an/an/an/an/a



Washington State University

Curated by ChEMBL


Assay Description
Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system...


J Med Chem 61: 7065-7086 (2018)

More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))
BDBM50366394
PNG
(CHEMBL4159065)
Show SMILES Cl.Cl.NCc1ccc(o1)-c1cnccc1-c1ccccc1
Show InChI InChI=1S/C16H14N2O.2ClH/c17-10-13-6-7-16(19-13)15-11-18-9-8-14(15)12-4-2-1-3-5-12;;/h1-9,11H,10,17H2;2*1H
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n/an/a 180n/an/an/an/an/an/a



Washington State University

Curated by ChEMBL


Assay Description
Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system...


J Med Chem 61: 7065-7086 (2018)

More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))
BDBM50366407
PNG
(CHEMBL4169324)
Show SMILES Cl.Cl.NCc1ccc(o1)-c1cnccc1-c1ccoc1
Show InChI InChI=1S/C14H12N2O2.2ClH/c15-7-11-1-2-14(18-11)13-8-16-5-3-12(13)10-4-6-17-9-10;;/h1-6,8-9H,7,15H2;2*1H
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n/an/a 230n/an/an/an/an/an/a



Washington State University

Curated by ChEMBL


Assay Description
Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system...


J Med Chem 61: 7065-7086 (2018)

More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))
BDBM50366401
PNG
(CHEMBL4169721)
Show SMILES Cl.Cl.CCCc1ccncc1-c1ccc(CN)o1
Show InChI InChI=1S/C13H16N2O.2ClH/c1-2-3-10-6-7-15-9-12(10)13-5-4-11(8-14)16-13;;/h4-7,9H,2-3,8,14H2,1H3;2*1H
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n/an/a 370n/an/an/an/an/an/a



Washington State University

Curated by ChEMBL


Assay Description
Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system...


J Med Chem 61: 7065-7086 (2018)

More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))
BDBM85509
PNG
(CAS_55142-85-3 | NSC_5472 | Ticlopidine)
Show SMILES Clc1ccccc1CN1CCc2sccc2C1
Show InChI InChI=1S/C14H14ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-4,6,8H,5,7,9-10H2
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n/an/a 600n/an/an/an/an/an/a



Palacky University in Olomouc

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP2B6 by P450-Glo luminescence assay


J Med Chem 59: 4601-10 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01891
BindingDB Entry DOI: 10.7270/Q2D220JZ
More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))
BDBM50333117
PNG
((2R,3S)-2,3-bis(2,4-difluorophenyl)-1-(1H-1,2,4-tr...)
Show SMILES C[C@@H](c1ncncc1F)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
Show InChI InChI=1/C16H14F3N5O/c1-10(15-14(19)5-20-7-22-15)16(25,6-24-9-21-8-23-24)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3/t10-,16+/s2
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n/an/a 790n/an/an/an/an/an/a



Indiana University

Curated by ChEMBL


Assay Description
Inhibition of CYP2B6 in human liver microsomes assessed as 8-hydroxyefavirenz 14-hydroxylation after 10 mins


Antimicrob Agents Chemother 53: 541-51 (2009)


Article DOI: 10.1128/AAC.01123-08
BindingDB Entry DOI: 10.7270/Q2H13285
More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))
BDBM50366393
PNG
(CHEMBL4176100)
Show SMILES Cl.Cl.Cc1ccncc1-c1ccc(CN)s1
Show InChI InChI=1S/C11H12N2S.2ClH/c1-8-4-5-13-7-10(8)11-3-2-9(6-12)14-11;;/h2-5,7H,6,12H2,1H3;2*1H
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n/an/a 850n/an/an/an/an/an/a



Washington State University

Curated by ChEMBL


Assay Description
Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system...


J Med Chem 61: 7065-7086 (2018)

More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))
BDBM50380508
PNG
(CHEMBL2018923)
Show SMILES COc1ccc2nc(SCc3cccc(c3)-c3ccccc3)[nH]c2c1
Show InChI InChI=1S/C21H18N2OS/c1-24-18-10-11-19-20(13-18)23-21(22-19)25-14-15-6-5-9-17(12-15)16-7-3-2-4-8-16/h2-13H,14H2,1H3,(H,22,23)
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n/an/a 1.10E+3n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


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


J Med Chem 55: 1205-14 (2012)


Article DOI: 10.1021/jm201346g
BindingDB Entry DOI: 10.7270/Q2QV3NHG
More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))
BDBM50333117
PNG
((2R,3S)-2,3-bis(2,4-difluorophenyl)-1-(1H-1,2,4-tr...)
Show SMILES C[C@@H](c1ncncc1F)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
Show InChI InChI=1/C16H14F3N5O/c1-10(15-14(19)5-20-7-22-15)16(25,6-24-9-21-8-23-24)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3/t10-,16+/s2
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n/an/a 1.19E+3n/an/an/an/an/an/a



Indiana University

Curated by ChEMBL


Assay Description
Inhibition of CYP2B6 in human liver microsomes assessed as bupropion 4-hydroxylation after 10 mins


Antimicrob Agents Chemother 53: 541-51 (2009)


Article DOI: 10.1128/AAC.01123-08
BindingDB Entry DOI: 10.7270/Q2H13285
More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))
BDBM50366403
PNG
(CHEMBL4164142)
Show SMILES Cl.Cl.Cl.NCc1ccc(s1)-c1cnccc1-c1cccnc1
Show InChI InChI=1S/C15H13N3S.3ClH/c16-8-12-3-4-15(19-12)14-10-18-7-5-13(14)11-2-1-6-17-9-11;;;/h1-7,9-10H,8,16H2;3*1H
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n/an/a 1.20E+3n/an/an/an/an/an/a



Washington State University

Curated by ChEMBL


Assay Description
Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system...


J Med Chem 61: 7065-7086 (2018)

More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))
BDBM50366334
PNG
(CHEMBL4173133)
Show SMILES Cl.Cl.CCc1ccncc1-c1ccc(CN)o1
Show InChI InChI=1S/C12H14N2O.2ClH/c1-2-9-5-6-14-8-11(9)12-4-3-10(7-13)15-12;;/h3-6,8H,2,7,13H2,1H3;2*1H
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n/an/a 1.30E+3n/an/an/an/an/an/a



Washington State University

Curated by ChEMBL


Assay Description
Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system...


J Med Chem 61: 7065-7086 (2018)

More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))
BDBM50333117
PNG
((2R,3S)-2,3-bis(2,4-difluorophenyl)-1-(1H-1,2,4-tr...)
Show SMILES C[C@@H](c1ncncc1F)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
Show InChI InChI=1/C16H14F3N5O/c1-10(15-14(19)5-20-7-22-15)16(25,6-24-9-21-8-23-24)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3/t10-,16+/s2
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n/an/a 1.71E+3n/an/an/an/an/an/a



Indiana University

Curated by ChEMBL


Assay Description
Inhibition of CYP2B6 in human liver microsomes assessed as efavirenz 8-hydroxylation after 10 mins


Antimicrob Agents Chemother 53: 541-51 (2009)


Article DOI: 10.1128/AAC.01123-08
BindingDB Entry DOI: 10.7270/Q2H13285
More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))
BDBM50333117
PNG
((2R,3S)-2,3-bis(2,4-difluorophenyl)-1-(1H-1,2,4-tr...)
Show SMILES C[C@@H](c1ncncc1F)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
Show InChI InChI=1/C16H14F3N5O/c1-10(15-14(19)5-20-7-22-15)16(25,6-24-9-21-8-23-24)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3/t10-,16+/s2
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n/an/a 1.90E+3n/an/an/an/an/an/a



Indiana University

Curated by ChEMBL


Assay Description
Inhibition of CYP2B6 in human liver microsomes using 8-hydroxyefavirenz as probe after 10 mins


Antimicrob Agents Chemother 53: 541-51 (2009)


Article DOI: 10.1128/AAC.01123-08
BindingDB Entry DOI: 10.7270/Q2H13285
More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))
BDBM520
PNG
(1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[...)
Show SMILES CC(C)[C@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1
Show InChI InChI=1/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32-,33-/s2
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n/an/a 2.00E+3n/an/an/an/an/an/a



Washington University

Curated by ChEMBL


Assay Description
Inhibition of human CYP2B6 in human liver microsomes


Antimicrob Agents Chemother 52: 1663-9 (2008)


Article DOI: 10.1128/AAC.01600-07
BindingDB Entry DOI: 10.7270/Q2ZC8328
More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))
BDBM50380510
PNG
(CHEMBL2018925)
Show SMILES COc1ccc2nc(SCc3cccc(Oc4ccccc4)c3)[nH]c2c1
Show InChI InChI=1S/C21H18N2O2S/c1-24-17-10-11-19-20(13-17)23-21(22-19)26-14-15-6-5-9-18(12-15)25-16-7-3-2-4-8-16/h2-13H,14H2,1H3,(H,22,23)
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n/an/a 2.00E+3n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


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


J Med Chem 55: 1205-14 (2012)


Article DOI: 10.1021/jm201346g
BindingDB Entry DOI: 10.7270/Q2QV3NHG
More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))
BDBM50265079
PNG
((4-[1-methyl-2,4-dioxo-6-(3-phenyl-prop-1-ynyl)-1,...)
Show SMILES Cn1c2ccc(cc2c(=O)n(Cc2ccc(cc2)C(O)=O)c1=O)C#CCc1ccccc1
Show InChI InChI=1S/C26H20N2O4/c1-27-23-15-12-19(9-5-8-18-6-3-2-4-7-18)16-22(23)24(29)28(26(27)32)17-20-10-13-21(14-11-20)25(30)31/h2-4,6-7,10-16H,8,17H2,1H3,(H,30,31)
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n/an/a>2.50E+3n/an/an/an/an/an/a



Translational Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP2B6 (unknown origin) using bupropion substrate


J Med Chem 57: 9598-611 (2014)


Article DOI: 10.1021/jm501284e
BindingDB Entry DOI: 10.7270/Q2P55Q3G
More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))
BDBM50234039
PNG
(CHEMBL4082553 | US9765018, Example 115)
Show SMILES COc1ccc(cc1C(O)=O)-c1ccc(Oc2cccc3CCCCc23)c(NC(=O)Nc2ccccc2C)c1
Show InChI InChI=1S/C32H30N2O5/c1-20-8-3-6-12-26(20)33-32(37)34-27-19-23(22-14-16-28(38-2)25(18-22)31(35)36)15-17-30(27)39-29-13-7-10-21-9-4-5-11-24(21)29/h3,6-8,10,12-19H,4-5,9,11H2,1-2H3,(H,35,36)(H2,33,34,37)
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n/an/a>3.00E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CYP2B6 (unknown origin)


Bioorg Med Chem Lett 27: 582-585 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.015
BindingDB Entry DOI: 10.7270/Q2QN6914
More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))
BDBM50234040
PNG
(CHEMBL4060089 | US9765018, Example 114)
Show SMILES COc1ccc(cc1C(O)=O)-c1ccc(Oc2cccc3CCCCc23)c(NC(=O)Nc2ccccc2Cl)c1
Show InChI InChI=1S/C31H27ClN2O5/c1-38-27-15-13-20(17-23(27)30(35)36)21-14-16-29(39-28-12-6-8-19-7-2-3-9-22(19)28)26(18-21)34-31(37)33-25-11-5-4-10-24(25)32/h4-6,8,10-18H,2-3,7,9H2,1H3,(H,35,36)(H2,33,34,37)
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n/an/a>3.00E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CYP2B6 (unknown origin)


Bioorg Med Chem Lett 27: 582-585 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.015
BindingDB Entry DOI: 10.7270/Q2QN6914
More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))
BDBM50234041
PNG
(CHEMBL4060679 | US9765018, Example 116)
Show SMILES COc1ccc(cc1C(O)=O)-c1ccc(Oc2cccc3CCCCc23)c(NC(=O)Nc2cccc(C)c2)c1
Show InChI InChI=1S/C32H30N2O5/c1-20-7-5-10-24(17-20)33-32(37)34-27-19-23(22-13-15-28(38-2)26(18-22)31(35)36)14-16-30(27)39-29-12-6-9-21-8-3-4-11-25(21)29/h5-7,9-10,12-19H,3-4,8,11H2,1-2H3,(H,35,36)(H2,33,34,37)
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n/an/a>3.00E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CYP2B6 (unknown origin)


Bioorg Med Chem Lett 27: 582-585 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.015
BindingDB Entry DOI: 10.7270/Q2QN6914
More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))
BDBM50366398
PNG
(CHEMBL4164113)
Show SMILES Cl.Cl.NCC#Cc1cnccc1-c1ccccc1
Show InChI InChI=1S/C14H12N2.2ClH/c15-9-4-7-13-11-16-10-8-14(13)12-5-2-1-3-6-12;;/h1-3,5-6,8,10-11H,9,15H2;2*1H
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n/an/a 3.00E+3n/an/an/an/an/an/a



Washington State University

Curated by ChEMBL


Assay Description
Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system...


J Med Chem 61: 7065-7086 (2018)

More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))
BDBM50366414
PNG
(CHEMBL4172017)
Show SMILES Cl.Cl.Cl.NCc1ccc(s1)-c1cnccc1-c1ccncc1
Show InChI InChI=1S/C15H13N3S.3ClH/c16-9-12-1-2-15(19-12)14-10-18-8-5-13(14)11-3-6-17-7-4-11;;;/h1-8,10H,9,16H2;3*1H
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n/an/a 3.50E+3n/an/an/an/an/an/a



Washington State University

Curated by ChEMBL


Assay Description
Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system...


J Med Chem 61: 7065-7086 (2018)

More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))
BDBM50366406
PNG
(CHEMBL4174365)
Show SMILES Cl.Cl.NCC#Cc1cnccc1-c1ccoc1
Show InChI InChI=1S/C12H10N2O.2ClH/c13-5-1-2-10-8-14-6-3-12(10)11-4-7-15-9-11;;/h3-4,6-9H,5,13H2;2*1H
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n/an/a 3.50E+3n/an/an/an/an/an/a



Washington State University

Curated by ChEMBL


Assay Description
Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system...


J Med Chem 61: 7065-7086 (2018)

More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))
BDBM50380505
PNG
(CHEMBL2018919)
Show SMILES COc1ccc2nc(SCc3ccc(Cl)cc3)[nH]c2c1
Show InChI InChI=1S/C15H13ClN2OS/c1-19-12-6-7-13-14(8-12)18-15(17-13)20-9-10-2-4-11(16)5-3-10/h2-8H,9H2,1H3,(H,17,18)
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n/an/a 3.60E+3n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


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


J Med Chem 55: 1205-14 (2012)


Article DOI: 10.1021/jm201346g
BindingDB Entry DOI: 10.7270/Q2QV3NHG
More data for this
Ligand-Target Pair
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