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Compile Data Set for Download or QSAR

Found 243 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))
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=1S/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-/m1/s1
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n/an/an/an/a 600n/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Induction of CYP2B6 in human hepatocytes after 72 hrs relative to vehicle-treated control


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))
BDBM50437753
PNG
(CHEMBL2409564)
Show SMILES OC(=O)CC1CCC(CC1)c1ccc(cc1)-c1nc2ccc(NC(=O)c3nc(oc3C(F)(F)F)-c3ccccc3)cc2[nH]1
Show InChI InChI=1S/C32H27F3N4O4/c33-32(34,35)28-27(39-31(43-28)22-4-2-1-3-5-22)30(42)36-23-14-15-24-25(17-23)38-29(37-24)21-12-10-20(11-13-21)19-8-6-18(7-9-19)16-26(40)41/h1-5,10-15,17-19H,6-9,16H2,(H,36,42)(H,37,38)(H,40,41)
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n/an/an/an/a>1.00E+5n/an/an/an/a



Korea Research Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Induction of CYP2B6 (unknown origin)


Bioorg Med Chem Lett 23: 4713-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.05.081
BindingDB Entry DOI: 10.7270/Q21J9C63
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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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)


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=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


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=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


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 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)


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))
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)


Article DOI: 10.2174/138920005774330639
BindingDB Entry DOI: 10.7270/Q2VQ33X3
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)


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=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)


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 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)


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 Ltd.

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 Ltd.

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 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)


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 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)


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=1S/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-/m1/s1
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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 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)


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 Ltd.

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=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...


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 Ltd.

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=1S/C34H35Cl2FN2O12S/c1-34(2,3)38-31(44)17-6-8-23(22(12-17)39-52(47,48)25-9-7-16(10-20(25)36)15-4-5-15)49-24-14-21(37)18(11-19(24)35)13-26(40)50-33-29(43)27(41)28(42)30(51-33)32(45)46/h6-12,14-15,27-30,33,39,41-43H,4-5,13H2,1-3H3,(H,38,44)(H,45,46)/t27-,28-,29+,30-,33+/m0/s1
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>3.00E+4n/an/an/an/an/an/an/an/a



Amgen, Inc

Curated by ChEMBL


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


Drug Metab Dispos 40: 2239-49 (2012)


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


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



Amgen, Inc

Curated by ChEMBL


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


Drug Metab Dispos 40: 2239-49 (2012)


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


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


(Homo sapiens (Human))
BDBM12370
PNG
((3-(Pyridin-3-yl)-1H-pyrazol-5-yl)methanamine | [3...)
Show SMILES NCc1cc(n[nH]1)-c1cccnc1
Show InChI InChI=1S/C9H10N4/c10-5-8-4-9(13-12-8)7-2-1-3-11-6-7/h1-4,6H,5,10H2,(H,12,13)
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US Patent
n/an/a 6.64E+4n/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)


BindingDB Entry DOI: 10.7270/Q23F4NBW
More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))
BDBM12371
PNG
((3-(Pyridin-3-yl)isoxazol-5-yl)methanamine Dihydro...)
Show SMILES NCc1cc(no1)-c1cccnc1
Show InChI InChI=1S/C9H9N3O/c10-5-8-4-9(12-13-8)7-2-1-3-11-6-7/h1-4,6H,5,10H2
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US Patent
n/an/a 6.74E+4n/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)


BindingDB Entry DOI: 10.7270/Q23F4NBW
More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))
BDBM50188097
PNG
(1-(4-Chlorobenzyl)-1H-imidazole | CHEMBL441367)
Show SMILES Clc1ccc(Cn2ccnc2)cc1
Show InChI InChI=1S/C10H9ClN2/c11-10-3-1-9(2-4-10)7-13-6-5-12-8-13/h1-6,8H,7H2
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US Patent
n/an/a 1.20E+4n/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)


BindingDB Entry DOI: 10.7270/Q23F4NBW
More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))
BDBM12341
PNG
(CHEMBL178681 | CHEMBL359657 | US8609708, 1 | US860...)
Show SMILES NCc1ccc(s1)-c1cccnc1
Show InChI InChI=1S/C10H10N2S/c11-6-9-3-4-10(13-9)8-2-1-5-12-7-8/h1-5,7H,6,11H2
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US Patent
n/an/a 5.22E+4n/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)


BindingDB Entry DOI: 10.7270/Q23F4NBW
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



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))
BDBM12345
PNG
(CHEMBL178090 | US8609708, 2 | US8609708, 47 | [5-(...)
Show SMILES NCc1ccc(o1)-c1cccnc1
Show InChI InChI=1S/C10H10N2O/c11-6-9-3-4-10(13-9)8-2-1-5-12-7-8/h1-5,7H,6,11H2
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n/an/a 1.91E+5n/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)


BindingDB Entry DOI: 10.7270/Q23F4NBW
More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))
BDBM12357
PNG
(3-(1H-imidazol-4-yl)pyridine | CHEMBL178516 | JMC5...)
Show SMILES c1nc(c[nH]1)-c1cccnc1
Show InChI InChI=1S/C8H7N3/c1-2-7(4-9-3-1)8-5-10-6-11-8/h1-6H,(H,10,11)
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US Patent
n/an/a 1.03E+5n/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)


BindingDB Entry DOI: 10.7270/Q23F4NBW
More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))
BDBM50149352
PNG
(1-Cyclohexylmethyl-1H-imidazole | CHEMBL120057)
Show SMILES C(C1CCCCC1)n1ccnc1
Show InChI InChI=1S/C10H16N2/c1-2-4-10(5-3-1)8-12-7-6-11-9-12/h6-7,9-10H,1-5,8H2
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US Patent
n/an/a 1.10E+4n/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)


BindingDB Entry DOI: 10.7270/Q23F4NBW
More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))
BDBM140266
PNG
(US8906943, 11)
Show SMILES C(Cn1ccnc1)c1ccccc1
Show InChI InChI=1S/C11H12N2/c1-2-4-11(5-3-1)6-8-13-9-7-12-10-13/h1-5,7,9-10H,6,8H2
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n/an/a>2.00E+4n/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)


BindingDB Entry DOI: 10.7270/Q23F4NBW
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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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)


BindingDB Entry DOI: 10.7270/Q2JS9P8S
More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))
BDBM189322
PNG
(US9173935, SC12)
Show SMILES CCCCCCCCCCCC(=O)OCC(CCP(O)(=O)OCCNC(=O)c1ccc(Cn2c3nc(OCCOC)nc(N)c3[nH]c2=O)cc1)OC(=O)CCCCCCCCCCC
Show InChI InChI=1S/C46H75N6O11P/c1-4-6-8-10-12-14-16-18-20-22-39(53)61-35-38(63-40(54)23-21-19-17-15-13-11-9-7-5-2)28-33-64(57,58)62-30-29-48-44(55)37-26-24-36(25-27-37)34-52-43-41(49-46(52)56)42(47)50-45(51-43)60-32-31-59-3/h24-27,38H,4-23,28-35H2,1-3H3,(H,48,55)(H,49,56)(H,57,58)(H2,47,50,51)
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n/an/a>1.00E+5n/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)


BindingDB Entry DOI: 10.7270/Q2JS9P8S
More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))
BDBM190404
PNG
(US9180183, SC12)
Show SMILES CCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCNC(=O)c1ccc(Cn2c3nc(OCCOC)nc(N)c3[nH]c2=O)cc1)OC(=O)CCCCCCCCCCC
Show InChI InChI=1S/C45H73N6O12P/c1-4-6-8-10-12-14-16-18-20-22-38(52)60-33-37(63-39(53)23-21-19-17-15-13-11-9-7-5-2)34-62-64(56,57)61-29-28-47-43(54)36-26-24-35(25-27-36)32-51-42-40(48-45(51)55)41(46)49-44(50-42)59-31-30-58-3/h24-27,37H,4-23,28-34H2,1-3H3,(H,47,54)(H,48,55)(H,56,57)(H2,46,49,50)
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n/an/a>1.00E+5n/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)


BindingDB Entry DOI: 10.7270/Q2B27T2W
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 6.90E+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)


BindingDB Entry DOI: 10.7270/Q2B27T2W
More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))
BDBM214688
PNG
(US9295672, (4-fluorophenyl)(4-((5-methyl-1H-pyraz...)
Show SMILES Cc1cc(Nc2nc(nc3ccccc23)C(O)c2ccc(F)cc2)n[nH]1
Show InChI InChI=1S/C19H16FN5O/c1-11-10-16(25-24-11)22-18-14-4-2-3-5-15(14)21-19(23-18)17(26)12-6-8-13(20)9-7-12/h2-10,17,26H,1H3,(H2,21,22,23,24,25)
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n/an/a>4.00E+4n/an/an/an/an/an/a



Ambit Biosciences Corporation

US Patent


Assay Description
The ability of the R and S enantiomers of (4-fluorophenyl)(4-((5-methyl-1H-pyrazol-3-yl)amino)quinazolin-2-yl)methanol to inhibit the common drug met...


US Patent US9295672 (2016)


BindingDB Entry DOI: 10.7270/Q2ZP44ZX
More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))
BDBM214689
PNG
(US9295672, (S)-(4-fluorophenyl)(4-((5-methyl-1H-py...)
Show SMILES Cc1cc(Nc2nc(nc3ccccc23)[C@@H](O)c2ccc(F)cc2)n[nH]1
Show InChI InChI=1S/C19H16FN5O/c1-11-10-16(25-24-11)22-18-14-4-2-3-5-15(14)21-19(23-18)17(26)12-6-8-13(20)9-7-12/h2-10,17,26H,1H3,(H2,21,22,23,24,25)/t17-/m0/s1
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n/an/a>4.00E+4n/an/an/an/an/an/a



Ambit Biosciences Corporation

US Patent


Assay Description
The ability of the R and S enantiomers of (4-fluorophenyl)(4-((5-methyl-1H-pyrazol-3-yl)amino)quinazolin-2-yl)methanol to inhibit the common drug met...


US Patent US9295672 (2016)


BindingDB Entry DOI: 10.7270/Q2ZP44ZX
More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))
BDBM214690
PNG
(US9295672, (R)-(4-fluorophenyl)(4-((5-methyl-1H-py...)
Show SMILES Cc1cc(Nc2nc(nc3ccccc23)[C@H](O)c2ccc(F)cc2)n[nH]1
Show InChI InChI=1S/C19H16FN5O/c1-11-10-16(25-24-11)22-18-14-4-2-3-5-15(14)21-19(23-18)17(26)12-6-8-13(20)9-7-12/h2-10,17,26H,1H3,(H2,21,22,23,24,25)/t17-/m1/s1
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n/an/a>4.00E+4n/an/an/an/an/an/a



Ambit Biosciences Corporation

US Patent


Assay Description
The ability of the R and S enantiomers of (4-fluorophenyl)(4-((5-methyl-1H-pyrazol-3-yl)amino)quinazolin-2-yl)methanol to inhibit the common drug met...


US Patent US9295672 (2016)


BindingDB Entry DOI: 10.7270/Q2ZP44ZX
More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))
BDBM224811
PNG
(US9333197, Hydroxybupropion)
Show SMILES CC(NC(C)(C)CO)C(=O)c1cccc(Cl)c1
Show InChI InChI=1S/C13H18ClNO2/c1-9(15-13(2,3)8-16)12(17)10-5-4-6-11(14)7-10/h4-7,9,15-16H,8H2,1-3H3
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n/an/a 1.92E+4n/an/an/an/an/an/a



Gilead Sciences, Inc.

US Patent


Assay Description
Six test compound concentrations (0.1, 0.25, 1, 2.5, 10, 25 μM in DMSO; final DMSO concentration=0.3%) are incubated with human liver microsomes...


US Patent US9333197 (2016)


BindingDB Entry DOI: 10.7270/Q2FT8JW7
More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))
BDBM50006830
PNG
(CHEMBL3236948)
Show SMILES CC(C)n1cc(-c2c(C)n(CC(O)=O)c3ccc(F)cc23)c2ccccc2c1=O
Show InChI InChI=1S/C23H21FN2O3/c1-13(2)25-11-19(16-6-4-5-7-17(16)23(25)29)22-14(3)26(12-21(27)28)20-9-8-15(24)10-18(20)22/h4-11,13H,12H2,1-3H3,(H,27,28)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2B6 (unknown origin)


J Med Chem 57: 1299-322 (2014)


Article DOI: 10.1021/jm401509e
BindingDB Entry DOI: 10.7270/Q21V5GGH
More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))
BDBM50014548
PNG
(CHEMBL3261479 | US9045501, 2)
Show SMILES O=C1N(CCn2ccc3cccc1c23)[C@@H]1CN2CCC1CC2
Show InChI InChI=1S/C18H21N3O/c22-18-15-3-1-2-14-6-9-20(17(14)15)10-11-21(18)16-12-19-7-4-13(16)5-8-19/h1-3,6,9,13,16H,4-5,7-8,10-12H2/t16-/m1/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Inhibition of CYP2B6 (unknown origin)


Bioorg Med Chem Lett 24: 2578-81 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.074
BindingDB Entry DOI: 10.7270/Q2DZ09VX
More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))
BDBM50014550
PNG
(CHEMBL3261481 | US9045501, 7)
Show SMILES O=C1N(CCn2ncc3cccc1c23)[C@@H]1CN2CCC1CC2
Show InChI InChI=1S/C17H20N4O/c22-17-14-3-1-2-13-10-18-21(16(13)14)9-8-20(17)15-11-19-6-4-12(15)5-7-19/h1-3,10,12,15H,4-9,11H2/t15-/m1/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Inhibition of CYP2B6 (unknown origin)


Bioorg Med Chem Lett 24: 2578-81 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.074
BindingDB Entry DOI: 10.7270/Q2DZ09VX
More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))
BDBM50014551
PNG
(CHEMBL3261482)
Show SMILES Fc1cc2C(=O)N(CCn3ncc(c1)c23)[C@@H]1CN2CCC1CC2
Show InChI InChI=1S/C17H19FN4O/c18-13-7-12-9-19-22-6-5-21(17(23)14(8-13)16(12)22)15-10-20-3-1-11(15)2-4-20/h7-9,11,15H,1-6,10H2/t15-/m1/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Inhibition of CYP2B6 (unknown origin)


Bioorg Med Chem Lett 24: 2578-81 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.074
BindingDB Entry DOI: 10.7270/Q2DZ09VX
More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))
BDBM50014552
PNG
(CHEMBL3261483 | US9045501, 8)
Show SMILES Clc1cc2C(=O)N(CCn3ncc(c1)c23)[C@@H]1CN2CCC1CC2
Show InChI InChI=1S/C17H19ClN4O/c18-13-7-12-9-19-22-6-5-21(17(23)14(8-13)16(12)22)15-10-20-3-1-11(15)2-4-20/h7-9,11,15H,1-6,10H2/t15-/m1/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Inhibition of CYP2B6 (unknown origin)


Bioorg Med Chem Lett 24: 2578-81 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.074
BindingDB Entry DOI: 10.7270/Q2DZ09VX
More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))
BDBM50014554
PNG
(CHEMBL3261485)
Show SMILES COc1cc2C(=O)N(CCn3ncc(c1)c23)[C@@H]1CN2CCC1CC2
Show InChI InChI=1S/C18H22N4O2/c1-24-14-8-13-10-19-22-7-6-21(18(23)15(9-14)17(13)22)16-11-20-4-2-12(16)3-5-20/h8-10,12,16H,2-7,11H2,1H3/t16-/m1/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Inhibition of CYP2B6 (unknown origin)


Bioorg Med Chem Lett 24: 2578-81 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.074
BindingDB Entry DOI: 10.7270/Q2DZ09VX
More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))
BDBM50014556
PNG
(CHEMBL3261486 | US9045501, 25)
Show SMILES O=C1N(CCn2c3c1cccc3[nH]c2=O)[C@@H]1CN2CCC1CC2
Show InChI InChI=1S/C17H20N4O2/c22-16-12-2-1-3-13-15(12)21(17(23)18-13)9-8-20(16)14-10-19-6-4-11(14)5-7-19/h1-3,11,14H,4-10H2,(H,18,23)/t14-/m1/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Inhibition of CYP2B6 (unknown origin)


Bioorg Med Chem Lett 24: 2578-81 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.074
BindingDB Entry DOI: 10.7270/Q2DZ09VX
More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))
BDBM104500
PNG
(US8575114, I-12)
Show SMILES Cc1cc2nn(Cc3cc(ccc3Cl)[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(=O)n2cc1Cl
Show InChI InChI=1S/C20H21Cl2N3O6/c1-9-4-15-23-25(20(30)24(15)7-13(9)22)6-11-5-10(2-3-12(11)21)19-18(29)17(28)16(27)14(8-26)31-19/h2-5,7,14,16-19,26-29H,6,8H2,1H3/t14-,16-,17+,18-,19+/m1/s1
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n/an/a>1.10E+4n/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Inhibition of CYP2B6 (unknown origin)


Bioorg Med Chem 22: 3414-22 (2014)


Article DOI: 10.1016/j.bmc.2014.04.036
BindingDB Entry DOI: 10.7270/Q2H70HCT
More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))
BDBM50019139
PNG
(CHEMBL3288755)
Show SMILES CCN1C(=O)CN(C1=O)c1ccc(Cc2cc(ccc2Cl)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
Show InChI InChI=1S/C24H27ClN2O7/c1-2-26-19(29)11-27(24(26)33)16-6-3-13(4-7-16)9-15-10-14(5-8-17(15)25)23-22(32)21(31)20(30)18(12-28)34-23/h3-8,10,18,20-23,28,30-32H,2,9,11-12H2,1H3/t18-,20-,21+,22-,23+/m1/s1
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n/an/a>1.10E+4n/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Inhibition of CYP2B6 (unknown origin)


Bioorg Med Chem 22: 3414-22 (2014)


Article DOI: 10.1016/j.bmc.2014.04.036
BindingDB Entry DOI: 10.7270/Q2H70HCT
More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))
BDBM50158921
PNG
(5-Pyridin-3-yl-furan-2-carbaldehyde oxime | 5-Pyri...)
Show SMILES O=NCc1ccc(o1)-c1cccnc1
Show InChI InChI=1S/C10H8N2O2/c13-12-7-9-3-4-10(14-9)8-2-1-5-11-6-8/h1-6H,7H2
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n/an/a 1.28E+5n/an/an/an/an/an/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
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