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Compile Data Set for Download or QSAR

Found 536 hits Enz. Inhib. hit(s) with Target = 'Cytochrome P450 2A6'   
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 2A6


(Homo sapiens (Human))
BDBM21358
PNG
(2-[1-({6-chloroimidazo[2,1-b][1,3]thiazole-5-}sulf...)
Show SMILES NCCc1cn(c2ccccc12)S(=O)(=O)c1c(Cl)nc2sccn12
Show InChI InChI=1S/C15H13ClN4O2S2/c16-13-14(19-7-8-23-15(19)18-13)24(21,22)20-9-10(5-6-17)11-3-1-2-4-12(11)20/h1-4,7-9H,5-6,17H2
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Article
PubMed
n/an/a 4.10E+4n/an/an/an/a7.437



Wyeth Research



Assay Description
The effect of compound on cytochrome P450 (CYP) enzyme catalytic activity was determined in human liver microsomes, using a cocktail of probe substra...


J Med Chem 50: 5535-8 (2007)


Article DOI: 10.1021/jm070521y
BindingDB Entry DOI: 10.7270/Q23R0R5G
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(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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PubMed
80 -42.1n/an/an/an/an/a7.537



Human BioMolecular Research Institute



Assay Description
To measure CYP2A6 activity, coumarin 7-hydroxylation was determined. The formation of the coumarin metabolite, 7-hydroxycoumarin, was determined fluo...


J Med Chem 49: 6987-7001 (2006)


Article DOI: 10.1021/jm060519r
BindingDB Entry DOI: 10.7270/Q2513WF7
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(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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Article
PubMed
100 -41.6n/an/an/an/an/a7.537



Human BioMolecular Research Institute



Assay Description
To measure CYP2A6 activity, coumarin 7-hydroxylation was determined. The formation of the coumarin metabolite, 7-hydroxycoumarin, was determined fluo...


J Med Chem 49: 6987-7001 (2006)


Article DOI: 10.1021/jm060519r
BindingDB Entry DOI: 10.7270/Q2513WF7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM12348
PNG
(3-(pyridin-3-yl)prop-2-yn-1-amine | CHEMBL360541 |...)
Show SMILES NCC#Cc1cccnc1
Show InChI InChI=1S/C8H8N2/c9-5-1-3-8-4-2-6-10-7-8/h2,4,6-7H,5,9H2
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300 -38.7n/an/an/an/an/a7.537



Human BioMolecular Research Institute



Assay Description
To measure CYP2A6 activity, coumarin 7-hydroxylation was determined. The formation of the coumarin metabolite, 7-hydroxycoumarin, was determined fluo...


J Med Chem 49: 6987-7001 (2006)


Article DOI: 10.1021/jm060519r
BindingDB Entry DOI: 10.7270/Q2513WF7
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(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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300 -38.7n/an/an/an/an/a7.537



Human BioMolecular Research Institute



Assay Description
To measure CYP2A6 activity, coumarin 7-hydroxylation was determined. The formation of the coumarin metabolite, 7-hydroxycoumarin, was determined fluo...


J Med Chem 49: 6987-7001 (2006)


Article DOI: 10.1021/jm060519r
BindingDB Entry DOI: 10.7270/Q2513WF7
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM12352
PNG
(3-(1-methyl-1H-imidazol-4-yl)pyridine | CHEMBL3609...)
Show SMILES Cn1cnc(c1)-c1cccnc1
Show InChI InChI=1S/C9H9N3/c1-12-6-9(11-7-12)8-3-2-4-10-5-8/h2-7H,1H3
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400 -38.0n/an/an/an/an/a7.537



Human BioMolecular Research Institute



Assay Description
To measure CYP2A6 activity, coumarin 7-hydroxylation was determined. The formation of the coumarin metabolite, 7-hydroxycoumarin, was determined fluo...


J Med Chem 49: 6987-7001 (2006)


Article DOI: 10.1021/jm060519r
BindingDB Entry DOI: 10.7270/Q2513WF7
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM12353
PNG
(3-(5-methyl-1H-imidazol-1-yl)pyridine | nicotine 3...)
Show SMILES Cc1cncn1-c1cccnc1
Show InChI InChI=1S/C9H9N3/c1-8-5-11-7-12(8)9-3-2-4-10-6-9/h2-7H,1H3
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500 -37.4n/an/an/an/an/a7.537



Human BioMolecular Research Institute



Assay Description
To measure CYP2A6 activity, coumarin 7-hydroxylation was determined. The formation of the coumarin metabolite, 7-hydroxycoumarin, was determined fluo...


J Med Chem 49: 6987-7001 (2006)


Article DOI: 10.1021/jm060519r
BindingDB Entry DOI: 10.7270/Q2513WF7
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM12343
PNG
(CHEMBL369285 | US8609708, 9 | methyl({[5-(pyridin-...)
Show SMILES CNCc1ccc(s1)-c1cccnc1
Show InChI InChI=1S/C11H12N2S/c1-12-8-10-4-5-11(14-10)9-3-2-6-13-7-9/h2-7,12H,8H2,1H3
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PubMed
600 -36.9n/an/an/an/an/a7.537



Human BioMolecular Research Institute



Assay Description
To measure CYP2A6 activity, coumarin 7-hydroxylation was determined. The formation of the coumarin metabolite, 7-hydroxycoumarin, was determined fluo...


J Med Chem 49: 6987-7001 (2006)


Article DOI: 10.1021/jm060519r
BindingDB Entry DOI: 10.7270/Q2513WF7
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM12354
PNG
(2-fluoro-5-(3-methylthiophen-2-yl)pyridine | CHEMB...)
Show SMILES Cc1ccsc1-c1ccc(F)nc1
Show InChI InChI=1S/C10H8FNS/c1-7-4-5-13-10(7)8-2-3-9(11)12-6-8/h2-6H,1H3
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600 -36.9n/an/an/an/an/a7.537



Human BioMolecular Research Institute



Assay Description
To measure CYP2A6 activity, coumarin 7-hydroxylation was determined. The formation of the coumarin metabolite, 7-hydroxycoumarin, was determined fluo...


J Med Chem 49: 6987-7001 (2006)


Article DOI: 10.1021/jm060519r
BindingDB Entry DOI: 10.7270/Q2513WF7
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM12355
PNG
(3-(thiophen-3-yl)pyridine | CHEMBL361153 | US86097...)
Show SMILES c1cc(cs1)-c1cccnc1
Show InChI InChI=1S/C9H7NS/c1-2-8(6-10-4-1)9-3-5-11-7-9/h1-7H
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PubMed
700 -36.5n/an/an/an/an/a7.537



Human BioMolecular Research Institute



Assay Description
To measure CYP2A6 activity, coumarin 7-hydroxylation was determined. The formation of the coumarin metabolite, 7-hydroxycoumarin, was determined fluo...


J Med Chem 49: 6987-7001 (2006)


Article DOI: 10.1021/jm060519r
BindingDB Entry DOI: 10.7270/Q2513WF7
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM12356
PNG
(3-(2-methyl-1H-imidazol-1-yl)pyridine | CHEMBL3688...)
Show SMILES Cc1nccn1-c1cccnc1
Show InChI InChI=1S/C9H9N3/c1-8-11-5-6-12(8)9-3-2-4-10-7-9/h2-7H,1H3
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PubMed
700 -36.5n/an/an/an/an/a7.537



Human BioMolecular Research Institute



Assay Description
To measure CYP2A6 activity, coumarin 7-hydroxylation was determined. The formation of the coumarin metabolite, 7-hydroxycoumarin, was determined fluo...


J Med Chem 49: 6987-7001 (2006)


Article DOI: 10.1021/jm060519r
BindingDB Entry DOI: 10.7270/Q2513WF7
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM12346
PNG
(CHEMBL178938 | US8609708,16 | methyl({[5-(pyridin-...)
Show SMILES CNCc1ccc(o1)-c1cccnc1
Show InChI InChI=1S/C11H12N2O/c1-12-8-10-4-5-11(14-10)9-3-2-6-13-7-9/h2-7,12H,8H2,1H3
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PubMed
800 -36.2n/an/an/an/an/a7.537



Human BioMolecular Research Institute



Assay Description
To measure CYP2A6 activity, coumarin 7-hydroxylation was determined. The formation of the coumarin metabolite, 7-hydroxycoumarin, was determined fluo...


J Med Chem 49: 6987-7001 (2006)


Article DOI: 10.1021/jm060519r
BindingDB Entry DOI: 10.7270/Q2513WF7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM12349
PNG
(CHEMBL149808 | US8609708, 26 | methyl[3-(pyridin-3...)
Show SMILES CNCC#Cc1cccnc1
Show InChI InChI=1S/C9H10N2/c1-10-6-2-4-9-5-3-7-11-8-9/h3,5,7-8,10H,6H2,1H3
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PubMed
2.70E+3 -33.1n/an/an/an/an/a7.537



Human BioMolecular Research Institute



Assay Description
To measure CYP2A6 activity, coumarin 7-hydroxylation was determined. The formation of the coumarin metabolite, 7-hydroxycoumarin, was determined fluo...


J Med Chem 49: 6987-7001 (2006)


Article DOI: 10.1021/jm060519r
BindingDB Entry DOI: 10.7270/Q2513WF7
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM12347
PNG
(CHEMBL360998 | US8609708, 56 | dimethyl({[5-(pyrid...)
Show SMILES CN(C)Cc1ccc(o1)-c1cccnc1
Show InChI InChI=1S/C12H14N2O/c1-14(2)9-11-5-6-12(15-11)10-4-3-7-13-8-10/h3-8H,9H2,1-2H3
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PubMed
1.42E+4 -28.8n/an/an/an/an/a7.537



Human BioMolecular Research Institute



Assay Description
To measure CYP2A6 activity, coumarin 7-hydroxylation was determined. The formation of the coumarin metabolite, 7-hydroxycoumarin, was determined fluo...


J Med Chem 49: 6987-7001 (2006)


Article DOI: 10.1021/jm060519r
BindingDB Entry DOI: 10.7270/Q2513WF7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM12344
PNG
(CHEMBL361969 | US8609708, 75 | dimethyl({[5-(pyrid...)
Show SMILES CN(C)Cc1ccc(s1)-c1cccnc1
Show InChI InChI=1S/C12H14N2S/c1-14(2)9-11-5-6-12(15-11)10-4-3-7-13-8-10/h3-8H,9H2,1-2H3
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6.65E+4 -24.8n/an/an/an/an/a7.537



Human BioMolecular Research Institute



Assay Description
To measure CYP2A6 activity, coumarin 7-hydroxylation was determined. The formation of the coumarin metabolite, 7-hydroxycoumarin, was determined fluo...


J Med Chem 49: 6987-7001 (2006)


Article DOI: 10.1021/jm060519r
BindingDB Entry DOI: 10.7270/Q2513WF7
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM12350
PNG
(CHEMBL180270 | US8609708, 76 | dimethyl[3-(pyridin...)
Show SMILES CN(C)CC#Cc1cccnc1
Show InChI InChI=1S/C10H12N2/c1-12(2)8-4-6-10-5-3-7-11-9-10/h3,5,7,9H,8H2,1-2H3
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6.75E+4 -24.8n/an/an/an/an/a7.537



Human BioMolecular Research Institute



Assay Description
To measure CYP2A6 activity, coumarin 7-hydroxylation was determined. The formation of the coumarin metabolite, 7-hydroxycoumarin, was determined fluo...


J Med Chem 49: 6987-7001 (2006)


Article DOI: 10.1021/jm060519r
BindingDB Entry DOI: 10.7270/Q2513WF7
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM84680
PNG
(1-Subsituted 1H-imidazole, 17)
Show SMILES CCOC(=O)CCn1ccnc1
Show InChI InChI=1S/C8H12N2O2/c1-2-12-8(11)3-5-10-6-4-9-7-10/h4,6-7H,2-3,5H2,1H3
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n/an/a>3.00E+5n/an/an/an/a7.637



University of Basel



Assay Description
Inhibition assay using cytochrome P450 enzyme CYP2A6 and CYP2A13.


Chembiochem 10: 1562-7 (2009)


Article DOI: 10.1002/cbic.200800712
BindingDB Entry DOI: 10.7270/Q2R78CR9
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM84681
PNG
(1-Subsituted 1H-imidazole, 18)
Show SMILES CCOC(=O)CCCn1ccnc1
Show InChI InChI=1S/C9H14N2O2/c1-2-13-9(12)4-3-6-11-7-5-10-8-11/h5,7-8H,2-4,6H2,1H3
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n/an/a>3.00E+5n/an/an/an/a7.637



University of Basel



Assay Description
Inhibition assay using cytochrome P450 enzyme CYP2A6 and CYP2A13.


Chembiochem 10: 1562-7 (2009)


Article DOI: 10.1002/cbic.200800712
BindingDB Entry DOI: 10.7270/Q2R78CR9
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM84682
PNG
(1-Subsituted 1H-imidazole, 19)
Show SMILES OCCCCn1ccnc1
Show InChI InChI=1S/C7H12N2O/c10-6-2-1-4-9-5-3-8-7-9/h3,5,7,10H,1-2,4,6H2
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n/an/a>3.00E+5n/an/an/an/a7.637



University of Basel



Assay Description
Inhibition assay using cytochrome P450 enzyme CYP2A6 and CYP2A13.


Chembiochem 10: 1562-7 (2009)


Article DOI: 10.1002/cbic.200800712
BindingDB Entry DOI: 10.7270/Q2R78CR9
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM84683
PNG
(1-Subsituted 1H-imidazole, 20)
Show SMILES OCCCCCn1ccnc1
Show InChI InChI=1S/C8H14N2O/c11-7-3-1-2-5-10-6-4-9-8-10/h4,6,8,11H,1-3,5,7H2
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PubMed
n/an/a 1.22E+5n/an/an/an/a7.637



University of Basel



Assay Description
Inhibition assay using cytochrome P450 enzyme CYP2A6 and CYP2A13.


Chembiochem 10: 1562-7 (2009)


Article DOI: 10.1002/cbic.200800712
BindingDB Entry DOI: 10.7270/Q2R78CR9
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM84684
PNG
(1-Subsituted 1H-imidazole, 21 | CHEMBL543494)
Show SMILES OC(=O)CCCCn1ccnc1
Show InChI InChI=1S/C8H12N2O2/c11-8(12)3-1-2-5-10-6-4-9-7-10/h4,6-7H,1-3,5H2,(H,11,12)
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PubMed
n/an/a 1.78E+5n/an/an/an/a7.637



University of Basel



Assay Description
Inhibition assay using cytochrome P450 enzyme CYP2A6 and CYP2A13.


Chembiochem 10: 1562-7 (2009)


Article DOI: 10.1002/cbic.200800712
BindingDB Entry DOI: 10.7270/Q2R78CR9
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM84685
PNG
(1-Subsituted 1H-imidazole, 22)
Show SMILES N#CCCCCn1ccnc1
Show InChI InChI=1S/C8H11N3/c9-4-2-1-3-6-11-7-5-10-8-11/h5,7-8H,1-3,6H2
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PubMed
n/an/a 2.24E+4n/an/an/an/a7.637



University of Basel



Assay Description
Inhibition assay using cytochrome P450 enzyme CYP2A6 and CYP2A13.


Chembiochem 10: 1562-7 (2009)


Article DOI: 10.1002/cbic.200800712
BindingDB Entry DOI: 10.7270/Q2R78CR9
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM84686
PNG
(2-Subsituted 1H-imidazole, 23)
Show SMILES CC(C)=CCC\C(C)=C\Cc1ncc[nH]1
Show InChI InChI=1S/C13H20N2/c1-11(2)5-4-6-12(3)7-8-13-14-9-10-15-13/h5,7,9-10H,4,6,8H2,1-3H3,(H,14,15)/b12-7+
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n/an/a>3.00E+5n/an/an/an/a7.637



University of Basel



Assay Description
Inhibition assay using cytochrome P450 enzyme CYP2A6 and CYP2A13.


Chembiochem 10: 1562-7 (2009)


Article DOI: 10.1002/cbic.200800712
BindingDB Entry DOI: 10.7270/Q2R78CR9
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM84687
PNG
(2-Subsituted 1H-imidazole, 26)
Show SMILES CC(CCC=C(C)C)Cc1ncc[nH]1
Show InChI InChI=1S/C12H20N2/c1-10(2)5-4-6-11(3)9-12-13-7-8-14-12/h5,7-8,11H,4,6,9H2,1-3H3,(H,13,14)
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n/an/a>3.00E+5n/an/an/an/a7.637



University of Basel



Assay Description
Inhibition assay using cytochrome P450 enzyme CYP2A6 and CYP2A13.


Chembiochem 10: 1562-7 (2009)


Article DOI: 10.1002/cbic.200800712
BindingDB Entry DOI: 10.7270/Q2R78CR9
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM84688
PNG
(2-Subsituted 1H-imidazole, 27)
Show SMILES CCCCCCCCCc1ncc[nH]1
Show InChI InChI=1S/C12H22N2/c1-2-3-4-5-6-7-8-9-12-13-10-11-14-12/h10-11H,2-9H2,1H3,(H,13,14)
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n/an/a>3.00E+5n/an/an/an/a7.637



University of Basel



Assay Description
Inhibition assay using cytochrome P450 enzyme CYP2A6 and CYP2A13.


Chembiochem 10: 1562-7 (2009)


Article DOI: 10.1002/cbic.200800712
BindingDB Entry DOI: 10.7270/Q2R78CR9
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM84689
PNG
(2-Subsituted 1H-imidazole, 28)
Show SMILES CC\C=C\Cc1ncc[nH]1
Show InChI InChI=1S/C8H12N2/c1-2-3-4-5-8-9-6-7-10-8/h3-4,6-7H,2,5H2,1H3,(H,9,10)/b4-3+
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n/an/a>3.00E+5n/an/an/an/a7.637



University of Basel



Assay Description
Inhibition assay using cytochrome P450 enzyme CYP2A6 and CYP2A13.


Chembiochem 10: 1562-7 (2009)


Article DOI: 10.1002/cbic.200800712
BindingDB Entry DOI: 10.7270/Q2R78CR9
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM84690
PNG
(2-Subsituted oxazole, 29)
Show SMILES COc1ccc(cc1)-c1ncco1
Show InChI InChI=1S/C10H9NO2/c1-12-9-4-2-8(3-5-9)10-11-6-7-13-10/h2-7H,1H3
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n/an/a 3.02E+5n/an/an/an/a7.637



University of Basel



Assay Description
Inhibition assay using cytochrome P450 enzyme CYP2A6 and CYP2A13.


Chembiochem 10: 1562-7 (2009)


Article DOI: 10.1002/cbic.200800712
BindingDB Entry DOI: 10.7270/Q2R78CR9
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM84691
PNG
(2-Subsituted oxazole, 30)
Show SMILES CCCCCCCCCc1ncco1
Show InChI InChI=1S/C12H21NO/c1-2-3-4-5-6-7-8-9-12-13-10-11-14-12/h10-11H,2-9H2,1H3
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n/an/a>3.00E+5n/an/an/an/a7.637



University of Basel



Assay Description
Inhibition assay using cytochrome P450 enzyme CYP2A6 and CYP2A13.


Chembiochem 10: 1562-7 (2009)


Article DOI: 10.1002/cbic.200800712
BindingDB Entry DOI: 10.7270/Q2R78CR9
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM84692
PNG
(2-Subsituted oxazoline, 31)
Show SMILES COc1ccc(cc1)C1=NCCO1
Show InChI InChI=1S/C10H11NO2/c1-12-9-4-2-8(3-5-9)10-11-6-7-13-10/h2-5H,6-7H2,1H3
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n/an/a>3.00E+5n/an/an/an/a7.637



University of Basel



Assay Description
Inhibition assay using cytochrome P450 enzyme CYP2A6 and CYP2A13.


Chembiochem 10: 1562-7 (2009)


Article DOI: 10.1002/cbic.200800712
BindingDB Entry DOI: 10.7270/Q2R78CR9
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM84693
PNG
(2-Subsituted pyrazine, 33)
Show SMILES CC(C)CCCc1cnccn1
Show InChI InChI=1S/C10H16N2/c1-9(2)4-3-5-10-8-11-6-7-12-10/h6-9H,3-5H2,1-2H3
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n/an/a 1.12E+4n/an/an/an/a7.637



University of Basel



Assay Description
Inhibition assay using cytochrome P450 enzyme CYP2A6 and CYP2A13.


Chembiochem 10: 1562-7 (2009)


Article DOI: 10.1002/cbic.200800712
BindingDB Entry DOI: 10.7270/Q2R78CR9
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM84694
PNG
(2-Subsituted pyrazine, 34)
Show SMILES C=CCCCCCc1cnccn1
Show InChI InChI=1S/C11H16N2/c1-2-3-4-5-6-7-11-10-12-8-9-13-11/h2,8-10H,1,3-7H2
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n/an/a 2.38E+4n/an/an/an/a7.637



University of Basel



Assay Description
Inhibition assay using cytochrome P450 enzyme CYP2A6 and CYP2A13.


Chembiochem 10: 1562-7 (2009)


Article DOI: 10.1002/cbic.200800712
BindingDB Entry DOI: 10.7270/Q2R78CR9
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM84695
PNG
(2-Subsituted pyrazine, 35)
Show SMILES C(Cc1cnccn1)C1CC1
Show InChI InChI=1S/C9H12N2/c1-2-8(1)3-4-9-7-10-5-6-11-9/h5-8H,1-4H2
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n/an/a 1.03E+4n/an/an/an/a7.637



University of Basel



Assay Description
Inhibition assay using cytochrome P450 enzyme CYP2A6 and CYP2A13.


Chembiochem 10: 1562-7 (2009)


Article DOI: 10.1002/cbic.200800712
BindingDB Entry DOI: 10.7270/Q2R78CR9
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM84679
PNG
(1-Subsituted 1H-imidazole, 16)
Show SMILES c1cn(cn1)-c1ccncc1
Show InChI InChI=1S/C8H7N3/c1-3-9-4-2-8(1)11-6-5-10-7-11/h1-7H
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n/an/a 1.36E+5n/an/an/an/a7.637



University of Basel



Assay Description
Inhibition assay using cytochrome P450 enzyme CYP2A6 and CYP2A13.


Chembiochem 10: 1562-7 (2009)


Article DOI: 10.1002/cbic.200800712
BindingDB Entry DOI: 10.7270/Q2R78CR9
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM84678
PNG
(1-Subsituted 1H-imidazole, 15)
Show SMILES CC#CCn1ccnc1
Show InChI InChI=1S/C7H8N2/c1-2-3-5-9-6-4-8-7-9/h4,6-7H,5H2,1H3
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n/an/a 6.40E+4n/an/an/an/a7.637



University of Basel



Assay Description
Inhibition assay using cytochrome P450 enzyme CYP2A6 and CYP2A13.


Chembiochem 10: 1562-7 (2009)


Article DOI: 10.1002/cbic.200800712
BindingDB Entry DOI: 10.7270/Q2R78CR9
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM84677
PNG
(1-Subsituted 1H-imidazole, 14)
Show SMILES CC(C)=CCC\C(C)=C/Cn1ccnc1
Show InChI InChI=1S/C13H20N2/c1-12(2)5-4-6-13(3)7-9-15-10-8-14-11-15/h5,7-8,10-11H,4,6,9H2,1-3H3/b13-7-
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n/an/a 5.70E+3n/an/an/an/a7.637



University of Basel



Assay Description
Inhibition assay using cytochrome P450 enzyme CYP2A6 and CYP2A13.


Chembiochem 10: 1562-7 (2009)


Article DOI: 10.1002/cbic.200800712
BindingDB Entry DOI: 10.7270/Q2R78CR9
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM84676
PNG
(1-Subsituted 1H-imidazole, 13)
Show SMILES C=CCCCCn1ccnc1
Show InChI InChI=1S/C9H14N2/c1-2-3-4-5-7-11-8-6-10-9-11/h2,6,8-9H,1,3-5,7H2
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n/an/a 1.40E+4n/an/an/an/a7.637



University of Basel



Assay Description
Inhibition assay using cytochrome P450 enzyme CYP2A6 and CYP2A13.


Chembiochem 10: 1562-7 (2009)


Article DOI: 10.1002/cbic.200800712
BindingDB Entry DOI: 10.7270/Q2R78CR9
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM84674
PNG
(1-Subsituted 1H-imidazole, 11 | 1-Subsituted 1H-im...)
Show SMILES CC\C=C\CCn1ccnc1
Show InChI InChI=1S/C9H14N2/c1-2-3-4-5-7-11-8-6-10-9-11/h3-4,6,8-9H,2,5,7H2,1H3/b4-3+
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n/an/a 1.15E+4n/an/an/an/a7.637



University of Basel



Assay Description
Inhibition assay using cytochrome P450 enzyme CYP2A6 and CYP2A13.


Chembiochem 10: 1562-7 (2009)


Article DOI: 10.1002/cbic.200800712
BindingDB Entry DOI: 10.7270/Q2R78CR9
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM84674
PNG
(1-Subsituted 1H-imidazole, 11 | 1-Subsituted 1H-im...)
Show SMILES CC\C=C\CCn1ccnc1
Show InChI InChI=1S/C9H14N2/c1-2-3-4-5-7-11-8-6-10-9-11/h3-4,6,8-9H,2,5,7H2,1H3/b4-3+
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n/an/a 7.10E+3n/an/an/an/a7.637



University of Basel



Assay Description
Inhibition assay using cytochrome P450 enzyme CYP2A6 and CYP2A13.


Chembiochem 10: 1562-7 (2009)


Article DOI: 10.1002/cbic.200800712
BindingDB Entry DOI: 10.7270/Q2R78CR9
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM84673
PNG
(1-Subsituted 1H-imidazole, 10)
Show SMILES CC\C=C\Cn1ccnc1
Show InChI InChI=1S/C8H12N2/c1-2-3-4-6-10-7-5-9-8-10/h3-5,7-8H,2,6H2,1H3/b4-3+
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n/an/a 6.70E+3n/an/an/an/a7.637



University of Basel



Assay Description
Inhibition assay using cytochrome P450 enzyme CYP2A6 and CYP2A13.


Chembiochem 10: 1562-7 (2009)


Article DOI: 10.1002/cbic.200800712
BindingDB Entry DOI: 10.7270/Q2R78CR9
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM84696
PNG
(2-Subsituted pyrazine, 36)
Show SMILES CCCCCCCCc1cnccn1
Show InChI InChI=1S/C12H20N2/c1-2-3-4-5-6-7-8-12-11-13-9-10-14-12/h9-11H,2-8H2,1H3
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n/an/a 1.15E+5n/an/an/an/a7.637



University of Basel



Assay Description
Inhibition assay using cytochrome P450 enzyme CYP2A6 and CYP2A13.


Chembiochem 10: 1562-7 (2009)


Article DOI: 10.1002/cbic.200800712
BindingDB Entry DOI: 10.7270/Q2R78CR9
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM7942
PNG
(1-Subsituted 1H-imidazole, 8 | 1-Vinylimidazole | ...)
Show SMILES C=Cn1ccnc1
Show InChI InChI=1S/C5H6N2/c1-2-7-4-3-6-5-7/h2-5H,1H2
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n/an/a>3.00E+5n/an/an/an/a7.637



University of Basel



Assay Description
Inhibition assay using cytochrome P450 enzyme CYP2A6 and CYP2A13.


Chembiochem 10: 1562-7 (2009)


Article DOI: 10.1002/cbic.200800712
BindingDB Entry DOI: 10.7270/Q2R78CR9
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM84671
PNG
(1-Subsituted 1H-imidazole, 7)
Show SMILES CC(C)CCn1ccnc1
Show InChI InChI=1S/C8H14N2/c1-8(2)3-5-10-6-4-9-7-10/h4,6-8H,3,5H2,1-2H3
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n/an/a 3.10E+3n/an/an/an/a7.637



University of Basel



Assay Description
Inhibition assay using cytochrome P450 enzyme CYP2A6 and CYP2A13.


Chembiochem 10: 1562-7 (2009)


Article DOI: 10.1002/cbic.200800712
BindingDB Entry DOI: 10.7270/Q2R78CR9
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM50149347
PNG
(1-Cyclopropylmethyl-1H-imidazole | 1-Subsituted 1H...)
Show SMILES C(C1CC1)n1ccnc1
Show InChI InChI=1S/C7H10N2/c1-2-7(1)5-9-4-3-8-6-9/h3-4,6-7H,1-2,5H2
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n/an/a 5.40E+4n/an/an/an/a7.637



University of Basel



Assay Description
Inhibition assay using cytochrome P450 enzyme CYP2A6 and CYP2A13.


Chembiochem 10: 1562-7 (2009)


Article DOI: 10.1002/cbic.200800712
BindingDB Entry DOI: 10.7270/Q2R78CR9
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM84670
PNG
(1-Subsituted 1H-imidazole, 5)
Show SMILES CCCCCCCn1ccnc1
Show InChI InChI=1S/C10H18N2/c1-2-3-4-5-6-8-12-9-7-11-10-12/h7,9-10H,2-6,8H2,1H3
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n/an/a 1.10E+4n/an/an/an/a7.637



University of Basel



Assay Description
Inhibition assay using cytochrome P450 enzyme CYP2A6 and CYP2A13.


Chembiochem 10: 1562-7 (2009)


Article DOI: 10.1002/cbic.200800712
BindingDB Entry DOI: 10.7270/Q2R78CR9
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM84669
PNG
(1-Subsituted 1H-imidazole, 4)
Show SMILES CCCCCCn1ccnc1
Show InChI InChI=1S/C9H16N2/c1-2-3-4-5-7-11-8-6-10-9-11/h6,8-9H,2-5,7H2,1H3
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n/an/a 2.70E+3n/an/an/an/a7.637



University of Basel



Assay Description
Inhibition assay using cytochrome P450 enzyme CYP2A6 and CYP2A13.


Chembiochem 10: 1562-7 (2009)


Article DOI: 10.1002/cbic.200800712
BindingDB Entry DOI: 10.7270/Q2R78CR9
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM84668
PNG
(1-Subsituted 1H-imidazole, 3)
Show SMILES CCCCCn1ccnc1
Show InChI InChI=1S/C8H14N2/c1-2-3-4-6-10-7-5-9-8-10/h5,7-8H,2-4,6H2,1H3
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n/an/a 2.10E+3n/an/an/an/a7.637



University of Basel



Assay Description
Inhibition assay using cytochrome P450 enzyme CYP2A6 and CYP2A13.


Chembiochem 10: 1562-7 (2009)


Article DOI: 10.1002/cbic.200800712
BindingDB Entry DOI: 10.7270/Q2R78CR9
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM36010
PNG
(1-Subsituted 1H-imidazole, 2 | 1-butylimidazole)
Show SMILES CCCCn1ccnc1
Show InChI InChI=1S/C7H12N2/c1-2-3-5-9-6-4-8-7-9/h4,6-7H,2-3,5H2,1H3
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n/an/a 8.60E+4n/an/an/an/a7.637



University of Basel



Assay Description
Inhibition assay using cytochrome P450 enzyme CYP2A6 and CYP2A13.


Chembiochem 10: 1562-7 (2009)


Article DOI: 10.1002/cbic.200800712
BindingDB Entry DOI: 10.7270/Q2R78CR9
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM84667
PNG
(1-Subsituted 1H-imidazole, 1)
Show SMILES CCCn1ccnc1
Show InChI InChI=1S/C6H10N2/c1-2-4-8-5-3-7-6-8/h3,5-6H,2,4H2,1H3
PDB
MMDB

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n/an/a 1.10E+5n/an/an/an/a7.637



University of Basel



Assay Description
Inhibition assay using cytochrome P450 enzyme CYP2A6 and CYP2A13.


Chembiochem 10: 1562-7 (2009)


Article DOI: 10.1002/cbic.200800712
BindingDB Entry DOI: 10.7270/Q2R78CR9
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM84672
PNG
(1-Subsituted 1H-imidazole, 9)
Show SMILES CC(C)=CCn1ccnc1
Show InChI InChI=1S/C8H12N2/c1-8(2)3-5-10-6-4-9-7-10/h3-4,6-7H,5H2,1-2H3
PDB
MMDB

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n/an/a 7.70E+3n/an/an/an/a7.637



University of Basel



Assay Description
Inhibition assay using cytochrome P450 enzyme CYP2A6 and CYP2A13.


Chembiochem 10: 1562-7 (2009)


Article DOI: 10.1002/cbic.200800712
BindingDB Entry DOI: 10.7270/Q2R78CR9
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM50342656
PNG
(CHEMBL1770735 | benzo[b]thiophen-2-ylmethanamine)
Show SMILES NCc1cc2ccccc2s1
Show InChI InChI=1S/C9H9NS/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-5H,6,10H2
PDB
MMDB

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10n/an/an/an/an/an/an/an/a



University of Eastern Finland

Curated by ChEMBL


Assay Description
Inhibition of human CYP2A6 in baculovirus-infected insect cell system using coumarin 7 as substrate preincubated for 10 mins by fluorescence assay


Bioorg Med Chem 22: 6655-64 (2015)


Article DOI: 10.1016/j.bmc.2014.10.001
BindingDB Entry DOI: 10.7270/Q2V40WT8
More data for this
Ligand-Target Pair
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