Found 269 hits Enz. Inhib. hit(s) with Target = 'Cytochrome P450 2B6' Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
Cytochrome P450 2B6
(Homo sapiens (Human)) | BDBM85509
(CAS_55142-85-3 | NSC_5472 | Ticlopidine)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 | PDB
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| 200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd.
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)
BindingDB Entry DOI: 10.7270/Q2VQ33X3 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2B6
(Homo sapiens (Human)) | BDBM50333117
((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 |r| Show InChI InChI=1S/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+/m0/s1 | PDB
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| 340 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
((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 |r| Show InChI InChI=1S/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+/m0/s1 | PDB
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| 400 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(CLOPIDOGREL)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 | PDB
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| 500 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd.
Curated by ChEMBL
| Assay Description
Mechanism based inhibition of human cytochrome P450 2B6 using human liver microsomes |
Curr Drug Metab 6: 413-54 (2005)
BindingDB Entry DOI: 10.7270/Q2VQ33X3 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2B6
(Homo sapiens (Human)) | BDBM50397662
(CLOPIDOGREL)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 | PDB
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| DrugBank
Article
PubMed
| 500 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(CAS_55142-85-3 | NSC_5472 | Ticlopidine)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 | PDB
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| 800 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd.
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)
BindingDB Entry DOI: 10.7270/Q2VQ33X3 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2B6
(Homo sapiens (Human)) | BDBM50187243
(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 |r| Show InChI InChI=1S/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+/m1/s1 | PDB
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| 800 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd.
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)
BindingDB Entry DOI: 10.7270/Q2VQ33X3 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2B6
(Homo sapiens (Human)) | BDBM20607
((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- | PDB
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| 900 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd.
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)
BindingDB Entry DOI: 10.7270/Q2VQ33X3 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2B6
(Homo sapiens (Human)) | BDBM50187243
(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 |r| Show InChI InChI=1S/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+/m1/s1 | PDB
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| 900 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd.
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)
BindingDB Entry DOI: 10.7270/Q2VQ33X3 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2B6
(Homo sapiens (Human)) | BDBM50397662
(CLOPIDOGREL)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 | PDB
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| 1.10E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd.
Curated by ChEMBL
| Assay Description
Mechanism based inhibition of human cytochrome P450 2B6 using recombinant CYP2B6 |
Curr Drug Metab 6: 413-54 (2005)
BindingDB Entry DOI: 10.7270/Q2VQ33X3 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2B6
(Homo sapiens (Human)) | BDBM50418085
(CHEMBL1743344)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 | PDB
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| 1.20E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd.
Curated by ChEMBL
| Assay Description
Mechanism based inhibition of human cytochrome P450 2B6 |
Curr Drug Metab 6: 413-54 (2005)
BindingDB Entry DOI: 10.7270/Q2VQ33X3 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2B6
(Homo sapiens (Human)) | BDBM50418086
(THIOTEPA | Thioplex)Show InChI InChI=1S/C6H12N3PS/c11-10(7-1-2-7,8-3-4-8)9-5-6-9/h1-6H2 | PDB
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| 2.20E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd.
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)
BindingDB Entry DOI: 10.7270/Q2VQ33X3 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2B6
(Homo sapiens (Human)) | BDBM50418086
(THIOTEPA | Thioplex)Show InChI InChI=1S/C6H12N3PS/c11-10(7-1-2-7,8-3-4-8)9-5-6-9/h1-6H2 | PDB
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| 3.80E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd.
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)
BindingDB Entry DOI: 10.7270/Q2VQ33X3 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2B6
(Homo sapiens (Human)) | BDBM50088447
((+)-ARTEMISININ | (+)-Artemisinin | CHEBI:223316)Show SMILES [H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@@]4(C)OO[C@@]13[C@]([H])(OC(=O)[C@@H]2C)O4 |r| 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 | PDB
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| 4.60E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(CHEMBL1743351)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) | PDB
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| 5.10E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd.
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)
BindingDB Entry DOI: 10.7270/Q2VQ33X3 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2B6
(Homo sapiens (Human)) | BDBM50310823
(CHEMBL1078442 | bergamottin)Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-[#6]\[#6](-[#6])=[#6]\[#6]-[#8]-c1c2ccoc2cc2oc(=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+ | PDB
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| 5.20E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd.
Curated by ChEMBL
| Assay Description
Mechanism based inhibition of human cytochrome P450 2B6 |
Curr Drug Metab 6: 413-54 (2005)
BindingDB Entry DOI: 10.7270/Q2VQ33X3 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2B6
(Homo sapiens (Human)) | BDBM82507
((+/-)-Methadone | CAS_5967-73-7 | METHADONE | Meth...)Show InChI InChI=1S/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 | PDB
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| 1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(1-(1-phenylcyclohexyl)piperidine;hydrochloride | M...)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 | PDB
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| 1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd.
Curated by ChEMBL
| Assay Description
Mechanism based inhibition of human cytochrome P450 2B6 |
Curr Drug Metab 6: 413-54 (2005)
BindingDB Entry DOI: 10.7270/Q2VQ33X3 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2B6
(Homo sapiens (Human)) | BDBM50088490
(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 |r| 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 | PDB
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| >3.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(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) | PDB
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| >3.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(THIOTEPA | Thioplex)Show InChI InChI=1S/C6H12N3PS/c11-10(7-1-2-7,8-3-4-8)9-5-6-9/h1-6H2 | PDB
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| 5.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd.
Curated by ChEMBL
| Assay Description
Mechanism based inhibition of human cytochrome P450 2B6 |
Curr Drug Metab 6: 413-54 (2005)
BindingDB Entry DOI: 10.7270/Q2VQ33X3 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2B6
(Homo sapiens (Human)) | BDBM50123453
(CHEMBL3623290)Show SMILES COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC(=O)N1CCN(C)C[C@H]1C |r| 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 | PDB
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| n/a | n/a | >50 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of CYP2B6 (unknown origin) |
J Med Chem 58: 8200-15 (2015)
BindingDB Entry DOI: 10.7270/Q29P33FH |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2B6
(Homo sapiens (Human)) | BDBM85509
(CAS_55142-85-3 | NSC_5472 | Ticlopidine)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 | PDB
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| n/a | n/a | 600 | n/a | n/a | n/a | n/a | n/a | n/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)
BindingDB Entry DOI: 10.7270/Q2D220JZ |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2B6
(Homo sapiens (Human)) | BDBM50333117
((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 |r| Show InChI InChI=1S/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+/m0/s1 | PDB
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| n/a | n/a | 790 | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50380508
(CHEMBL2018923)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) | PDB
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| n/a | n/a | 1.10E+3 | n/a | n/a | n/a | n/a | n/a | n/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
((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 |r| Show InChI InChI=1S/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+/m0/s1 | PDB
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| n/a | n/a | 1.19E+3 | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50333117
((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 |r| Show InChI InChI=1S/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+/m0/s1 | PDB
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| n/a | n/a | 1.71E+3 | n/a | n/a | n/a | n/a | n/a | n/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
((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 |r| Show InChI InChI=1S/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+/m0/s1 | PDB
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| n/a | n/a | 1.90E+3 | n/a | n/a | n/a | n/a | n/a | n/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
(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 |r| Show InChI InChI=1S/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-/m0/s1 | PDB
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| n/a | n/a | 2.00E+3 | n/a | n/a | n/a | n/a | n/a | n/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
(CHEMBL2018925)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) | PDB
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| n/a | n/a | 2.00E+3 | n/a | n/a | n/a | n/a | n/a | n/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
((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) | PDB
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| n/a | n/a | >2.50E+3 | n/a | n/a | n/a | n/a | n/a | n/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
(CHEMBL4082553 | US9765018, Example 115)Show SMILES COc1ccc(cc1C(O)=O)-c1ccc(Oc2cccc3CCCCc23)c(NC(=O)Nc2ccccc2C)c1 | PDB
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| n/a | n/a | >3.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research and Development
Curated by ChEMBL
| |
Bioorg Med Chem Lett 27: 582-585 (2017)
|
More data for this
Ligand-Target Pair | |
Cytochrome P450 2B6
(Homo sapiens (Human)) | BDBM50234040
(CHEMBL4060089 | US9765018, Example 114)Show SMILES COc1ccc(cc1C(O)=O)-c1ccc(Oc2cccc3CCCCc23)c(NC(=O)Nc2ccccc2Cl)c1 | PDB
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| n/a | n/a | >3.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research and Development
Curated by ChEMBL
| |
Bioorg Med Chem Lett 27: 582-585 (2017)
|
More data for this
Ligand-Target Pair | |
Cytochrome P450 2B6
(Homo sapiens (Human)) | BDBM50234041
(CHEMBL4060679 | US9765018, Example 116)Show SMILES COc1ccc(cc1C(O)=O)-c1ccc(Oc2cccc3CCCCc23)c(NC(=O)Nc2cccc(C)c2)c1 | PDB
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| n/a | n/a | >3.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research and Development
Curated by ChEMBL
| |
Bioorg Med Chem Lett 27: 582-585 (2017)
|
More data for this
Ligand-Target Pair | |
Cytochrome P450 2B6
(Homo sapiens (Human)) | BDBM50380505
(CHEMBL2018919)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) | PDB
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| n/a | n/a | 3.60E+3 | n/a | n/a | n/a | n/a | n/a | n/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
((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 |r| Show InChI InChI=1S/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+/m0/s1 | PDB
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| n/a | n/a | 3.70E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Indiana University
Curated by ChEMBL
| Assay Description
Inhibition of CYP2B6 in human liver microsomes using bupropion 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)) | BDBM12351
(3-(3-methylthiophen-2-yl)pyridine | CHEMBL179669 |...)Show InChI InChI=1S/C10H9NS/c1-8-4-6-12-10(8)9-3-2-5-11-7-9/h2-7H,1H3 | PDB
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| US Patent
| n/a | n/a | 3.90E+3 | n/a | n/a | n/a | n/a | 7.5 | n/a |
TBA
US Patent
| Assay Description
To gain insight into the selectivity of the synthetic compounds for inhibition of other CYPs, we examined the major CYPs present in human liver. Prio... |
US Patent US8906943 (2014)
BindingDB Entry DOI: 10.7270/Q23F4NBW |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2B6
(Homo sapiens (Human)) | BDBM12351
(3-(3-methylthiophen-2-yl)pyridine | CHEMBL179669 |...)Show InChI InChI=1S/C10H9NS/c1-8-4-6-12-10(8)9-3-2-5-11-7-9/h2-7H,1H3 | PDB
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| n/a | n/a | 3.90E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Human BioMolecular Research Institute
Curated by ChEMBL
| Assay Description
Inhibitory concentration value against human cytochrome P-450 2B6 |
J Med Chem 48: 224-39 (2005)
Article DOI: 10.1021/jm049696n
BindingDB Entry DOI: 10.7270/Q2T154DB |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2B6
(Homo sapiens (Human)) | BDBM50432670
(CHEMBL2347914)Show InChI InChI=1S/C18H12O4/c1-2-9-21-13-6-3-5-12(10-13)17-11-15(20)18-14(19)7-4-8-16(18)22-17/h1,3-8,10-11,20H,9H2 | PDB
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| Article
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| n/a | n/a | 4.08E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Xavier University of Louisiana
Curated by ChEMBL
| Assay Description
Inhibition of CYP2B1 (unknown origin)-mediated depentylation of resorufin pentyl ether after 5 mins by spectrofluorimetric analysis |
J Med Chem 56: 4082-92 (2013)
Article DOI: 10.1021/jm4003654
BindingDB Entry DOI: 10.7270/Q2CN758W |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2B6
(Homo sapiens (Human)) | BDBM50317425
(10-Gingerol | CHEMBL549472)Show SMILES CCCCCCCCC[C@H](O)CC(=O)CCc1ccc(O)c(OC)c1 |r| Show InChI InChI=1S/C21H34O4/c1-3-4-5-6-7-8-9-10-18(22)16-19(23)13-11-17-12-14-20(24)21(15-17)25-2/h12,14-15,18,22,24H,3-11,13,16H2,1-2H3/t18-/m0/s1 | PDB
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| n/a | n/a | 4.30E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Hanyang University
Curated by ChEMBL
| |
Bioorg Med Chem Lett 27: 1826-1830 (2017)
Article DOI: 10.1016/j.bmcl.2017.02.047 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2B6
(Homo sapiens (Human)) | BDBM50380507
(CHEMBL2018921)Show InChI InChI=1S/C15H13IN2OS/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) | PDB
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| n/a | n/a | 4.40E+3 | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50234038
(CHEMBL4097275)Show SMILES CC(C)(C)c1ccccc1Oc1ccc(cc1NC(=O)Nc1ccc(OC(F)(F)F)cc1)-c1cccc(c1)C(O)=O | PDB
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| CHEMBL
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| n/a | n/a | >5.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research and Development
Curated by ChEMBL
| |
Bioorg Med Chem Lett 27: 582-585 (2017)
|
More data for this
Ligand-Target Pair | |
Cytochrome P450 2B6
(Homo sapiens (Human)) | BDBM50380518
(CHEMBL2018906)Show InChI InChI=1S/C10H12N2OS/c1-3-14-10-11-8-5-4-7(13-2)6-9(8)12-10/h4-6H,3H2,1-2H3,(H,11,12) | PDB
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| Article
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| n/a | n/a | 5.10E+3 | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50158914
(3-(1-Benzyl-1H-imidazol-4-yl)-pyridine | CHEMBL178...)Show InChI InChI=1S/C15H13N3/c1-2-5-13(6-3-1)10-18-11-15(17-12-18)14-7-4-8-16-9-14/h1-9,11-12H,10H2 | PDB
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| n/a | n/a | 5.30E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Human BioMolecular Research Institute
Curated by ChEMBL
| Assay Description
Inhibitory concentration value against human cytochrome P-450 2B6 |
J Med Chem 48: 224-39 (2005)
Article DOI: 10.1021/jm049696n
BindingDB Entry DOI: 10.7270/Q2T154DB |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2B6
(Homo sapiens (Human)) | BDBM50335818
(6-(3-Hydroxyphenyl)-1-(pyridin-3-yl)-2-naphthol | ...)Show InChI InChI=1S/C21H15NO2/c23-18-5-1-3-14(12-18)15-6-8-19-16(11-15)7-9-20(24)21(19)17-4-2-10-22-13-17/h1-13,23-24H | PDB
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| n/a | n/a | 5.34E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Saarland University
Curated by ChEMBL
| Assay Description
Inhibition of human CYP2B6 |
J Med Chem 54: 534-47 (2011)
Article DOI: 10.1021/jm1009082
BindingDB Entry DOI: 10.7270/Q2WH2Q7F |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2B6
(Homo sapiens (Human)) | BDBM50380527
(CHEMBL2018913)Show InChI InChI=1S/C11H14N2O2S/c1-15-8-3-4-9-10(7-8)13-11(12-9)16-6-2-5-14/h3-4,7,14H,2,5-6H2,1H3,(H,12,13) | PDB
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| n/a | n/a | 5.50E+3 | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50237536
(6-Shogaol | CHEBI:10138 | SHOGAOL | Trans-6-Shogao...) | PDB
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| n/a | n/a | 5.80E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Hanyang University
Curated by ChEMBL
| |
Bioorg Med Chem Lett 27: 1826-1830 (2017)
Article DOI: 10.1016/j.bmcl.2017.02.047 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2B6
(Homo sapiens (Human)) | BDBM50237535
(6-Paradol | CHEBI:10137 | CHEMBL2071440) | PDB
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| n/a | n/a | 6.20E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Hanyang University
Curated by ChEMBL
| Assay Description
In vitro agonist potency was evaluated in HEK293 cells transfected with human melanocortin receptor (hMC1R) |
Bioorg Med Chem Lett 27: 1826-1830 (2017)
Article DOI: 10.1016/j.bmcl.2017.02.047 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2B6
(Homo sapiens (Human)) | BDBM50240772
((1R,2S)-(-)-2-phenylcyclopropylamine | (1R,2S)-2-p...)Show InChI InChI=1S/C9H11N/c10-9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6,10H2/t8-,9+/m0/s1 | PDB
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| n/a | n/a | 6.24E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Saarland University
Curated by ChEMBL
| Assay Description
Inhibition of human CYP2B6 expressed in baculovirus-infected insect microsomes |
J Med Chem 54: 2307-19 (2011)
Article DOI: 10.1021/jm101470k
BindingDB Entry DOI: 10.7270/Q2765FM6 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2B6
(Homo sapiens (Human)) | BDBM50240772
((1R,2S)-(-)-2-phenylcyclopropylamine | (1R,2S)-2-p...)Show InChI InChI=1S/C9H11N/c10-9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6,10H2/t8-,9+/m0/s1 | PDB
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| n/a | n/a | 6.24E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Saarland University
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant CYP2B6 expressed in baculovirus-infected insect microsomes |
J Med Chem 51: 6138-49 (2008)
Article DOI: 10.1021/jm800683c
BindingDB Entry DOI: 10.7270/Q22J6BP4 |
More data for this
Ligand-Target Pair | |
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