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Compile Data Set for Download or QSAR

Found 230 hits Enz. Inhib. hit(s) with Target = 'Cytochrome P450 2B6' AND taxid = 9606   
Target
(Institution)
LigandTarget
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 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)

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=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
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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


Citation and Details
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=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
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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


Citation and Details
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 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)

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


Citation and Details
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=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
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800n/an/an/an/an/an/an/an/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)

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 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)

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 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)

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=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
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900n/an/an/an/an/an/an/an/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)

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 Ltd.

Curated by ChEMBL


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


Curr Drug Metab 6: 413-54 (2005)

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 Ltd.

Curated by ChEMBL


Assay Description
Mechanism based inhibition of human cytochrome P450 2B6


Curr Drug Metab 6: 413-54 (2005)

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 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)

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 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)

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...


Citation and Details
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 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)

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 Ltd.

Curated by ChEMBL


Assay Description
Mechanism based inhibition of human cytochrome P450 2B6


Curr Drug Metab 6: 413-54 (2005)

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 Ltd.

Curated by ChEMBL


Assay Description
Mechanism based inhibition of human cytochrome P450 2B6


Curr Drug Metab 6: 413-54 (2005)

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=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
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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...


Citation and Details
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


Citation and Details
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


Citation and Details
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 Ltd.

Curated by ChEMBL


Assay Description
Mechanism based inhibition of human cytochrome P450 2B6


Curr Drug Metab 6: 413-54 (2005)

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)

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=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
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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


Citation and Details
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


Citation and Details
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=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
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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


Citation and Details
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=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
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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


Citation and Details
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=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
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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


Citation and Details
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=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
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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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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=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
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n/an/a 3.70E+3n/an/an/an/an/an/a



Indiana University

Curated by ChEMBL


Assay Description
Inhibition of CYP2B6 in human liver microsomes using bupropion as probe after 10 mins


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


(Homo sapiens (Human))
BDBM12351
PNG
(3-(3-methylthiophen-2-yl)pyridine | CHEMBL179669 |...)
Show SMILES Cc1ccsc1-c1cccnc1
Show InChI InChI=1S/C10H9NS/c1-8-4-6-12-10(8)9-3-2-5-11-7-9/h2-7H,1H3
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n/an/a 3.90E+3n/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration value against human cytochrome P-450 2B6


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


(Homo sapiens (Human))
BDBM12351
PNG
(3-(3-methylthiophen-2-yl)pyridine | CHEMBL179669 |...)
Show SMILES Cc1ccsc1-c1cccnc1
Show InChI InChI=1S/C10H9NS/c1-8-4-6-12-10(8)9-3-2-5-11-7-9/h2-7H,1H3
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US Patent
n/an/a 3.90E+3n/an/an/an/an/an/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)

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


(Homo sapiens (Human))
BDBM50432670
PNG
(CHEMBL2347914)
Show SMILES Oc1cc(oc2cccc(=O)c12)-c1cccc(OCC#C)c1
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
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n/an/a 4.08E+3n/an/an/an/an/an/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


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


(Homo sapiens (Human))
BDBM50380507
PNG
(CHEMBL2018921)
Show SMILES COc1ccc2nc(SCc3ccc(I)cc3)[nH]c2c1
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)
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n/an/a 4.40E+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


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


(Homo sapiens (Human))
BDBM50380518
PNG
(CHEMBL2018906)
Show SMILES CCSc1nc2ccc(OC)cc2[nH]1
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)
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n/an/a 5.10E+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


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


(Homo sapiens (Human))
BDBM50158914
PNG
(3-(1-Benzyl-1H-imidazol-4-yl)-pyridine | CHEMBL178...)
Show SMILES C(c1ccccc1)n1cnc(c1)-c1cccnc1
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
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n/an/a 5.30E+3n/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration value against human cytochrome P-450 2B6


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


(Homo sapiens (Human))
BDBM50335818
PNG
(6-(3-Hydroxyphenyl)-1-(pyridin-3-yl)-2-naphthol | ...)
Show SMILES Oc1cccc(c1)-c1ccc2c(c(O)ccc2c1)-c1cccnc1
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
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n/an/a 5.34E+3n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human CYP2B6


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


(Homo sapiens (Human))
BDBM50380527
PNG
(CHEMBL2018913)
Show SMILES COc1ccc2nc(SCCCO)[nH]c2c1
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)
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n/an/a 5.50E+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


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


(Homo sapiens (Human))
BDBM50240772
PNG
((1R,2S)-(-)-2-phenylcyclopropylamine | (1R,2S)-2-p...)
Show SMILES N[C@@H]1C[C@H]1c1ccccc1
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
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n/an/a 6.24E+3n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2B6 expressed in baculovirus-infected insect microsomes


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


(Homo sapiens (Human))
BDBM50240772
PNG
((1R,2S)-(-)-2-phenylcyclopropylamine | (1R,2S)-2-p...)
Show SMILES N[C@@H]1C[C@H]1c1ccccc1
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
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n/an/a 6.24E+3n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human CYP2B6 expressed in baculovirus-infected insect microsomes


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


(Homo sapiens (Human))
BDBM50240772
PNG
((1R,2S)-(-)-2-phenylcyclopropylamine | (1R,2S)-2-p...)
Show SMILES N[C@@H]1C[C@H]1c1ccccc1
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
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n/an/a 6.24E+3n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2B6 expressed in insect microsomes


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


(Homo sapiens (Human))
BDBM50240772
PNG
((1R,2S)-(-)-2-phenylcyclopropylamine | (1R,2S)-2-p...)
Show SMILES N[C@@H]1C[C@H]1c1ccccc1
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
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n/an/a 6.24E+3n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2B6 expressed in baculovirus-infected insect microsomes


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


(Homo sapiens (Human))
BDBM50432676
PNG
(2'H,4H-[2,8'-BICHROMEN]-4-ONE)
Show SMILES O=c1cc(oc2ccccc12)-c1cccc2C=CCOc12
Show InChI InChI=1S/C18H12O3/c19-15-11-17(21-16-9-2-1-7-13(15)16)14-8-3-5-12-6-4-10-20-18(12)14/h1-9,11H,10H2
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n/an/a 6.29E+3n/an/an/an/an/an/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


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


(Homo sapiens (Human))
BDBM12358
PNG
(3-(4-methylthiophen-3-yl)pyridine | CHEMBL179704 |...)
Show SMILES Cc1cscc1-c1cccnc1
Show InChI InChI=1S/C10H9NS/c1-8-6-12-7-10(8)9-3-2-4-11-5-9/h2-7H,1H3
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n/an/a 6.30E+3n/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration value against human cytochrome P-450 2B6


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


(Homo sapiens (Human))
BDBM50432674
PNG
(2''H,4H-[2,6''-Bichromen]-4-one | CHEMBL2347759)
Show SMILES O=c1cc(oc2ccccc12)-c1ccc2OCC=Cc2c1
Show InChI InChI=1S/C18H12O3/c19-15-11-18(21-17-6-2-1-5-14(15)17)13-7-8-16-12(10-13)4-3-9-20-16/h1-8,10-11H,9H2
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n/an/a 6.62E+3n/an/an/an/an/an/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


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


(Homo sapiens (Human))
BDBM50158911
PNG
(CHEMBL179529 | Methyl-(5-pyridin-3-yl-thiophen-2-y...)
Show SMILES CNc1ccc(s1)-c1cccnc1
Show InChI InChI=1S/C10H10N2S/c1-11-10-5-4-9(13-10)8-3-2-6-12-7-8/h2-7,11H,1H3
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n/an/a 6.80E+3n/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration value against human cytochrome P-450 2B6


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


(Homo sapiens (Human))
BDBM50113851
PNG
((+/-)-Tranylcypromine | 2-PCPA | 2-Phenyl-cyclopro...)
Show SMILES NC1CC1c1ccccc1
Show InChI InChI=1S/C9H11N/c10-9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6,10H2
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US Patent
n/an/a 6.90E+3n/an/an/an/an/an/a



Telormedix SA

US Patent


Assay Description
The interaction of SC12 with cytochrome P450 enzymes was tested using Fluorescent High Throughput P450 assays (Gentest); The IC50s of the compounds w...


US Patent US9173935 (2015)

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


(Homo sapiens (Human))
BDBM50240772
PNG
((1R,2S)-(-)-2-phenylcyclopropylamine | (1R,2S)-2-p...)
Show SMILES N[C@@H]1C[C@H]1c1ccccc1
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
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US Patent
n/an/a 6.90E+3n/an/an/an/an/an/a



Telormedix SA

US Patent


Assay Description
The interaction of SC12 with cytochrome P450 enzymes was tested using Fluorescent High Throughput P450 assays (Gentest); The IC50s of the compounds w...


US Patent US9180183 (2015)

More data for this
Ligand-Target Pair
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