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PubMed code 17125252

Compile data set for download or QSAR
Found 60 hits of Enzyme Inhibition Constant Data   
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))		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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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))		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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 300n/an/an/an/an/an/an/an/a



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))		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))		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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 400n/an/an/an/an/an/an/an/a



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))		BDBM12364
PNG
((5-Phenylthiophen-2-yl)methanamine | nicotine 3-he...)
Show SMILES NCc1ccc(s1)-c1ccccc1
Show InChI InChI=1S/C11H11NS/c12-8-10-6-7-11(13-10)9-4-2-1-3-5-9/h1-7H,8,12H2
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 600n/an/an/an/an/an/an/an/a



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))		BDBM12363
PNG
((5-Phenylfuran-2-yl)methanamine | nicotine 3-heter...)
Show SMILES NCc1ccc(o1)-c1ccccc1
Show InChI InChI=1S/C11H11NO/c12-8-10-6-7-11(13-10)9-4-2-1-3-5-9/h1-7H,8,12H2
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 600n/an/an/an/an/an/an/an/a



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))		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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 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))		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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 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))		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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 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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 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))		BDBM12360
PNG
((5-Pyridin-3-yl-furan-2-yl)methanethiol | [5-(pyri...)
Show SMILES SCc1ccc(o1)-c1cccnc1
Show InChI InChI=1S/C10H9NOS/c13-7-9-3-4-10(12-9)8-2-1-5-11-6-8/h1-6,13H,7H2
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<800n/an/an/an/an/an/an/an/a



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))		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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 800n/an/an/an/an/an/an/an/a



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))		BDBM12359
PNG
(1-({[5-(pyridin-3-yl)furan-2-yl]methyl}sulfanyl)et...)
Show SMILES CC(=O)SCc1ccc(o1)-c1cccnc1
Show InChI InChI=1S/C12H11NO2S/c1-9(14)16-8-11-4-5-12(15-11)10-3-2-6-13-7-10/h2-7H,8H2,1H3
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 800n/an/an/an/an/an/an/an/a



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))		BDBM12361
PNG
(3-(5-((Methylthio)methyl)furan-2-yl)pyridine | 3-{...)
Show SMILES CSCc1ccc(o1)-c1cccnc1
Show InChI InChI=1S/C11H11NOS/c1-14-8-10-4-5-11(13-10)9-3-2-6-12-7-9/h2-7H,8H2,1H3
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 800n/an/an/an/an/an/an/an/a



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))		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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 900n/an/an/an/an/an/an/an/a



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 3A4


(Homo sapiens (Human))		BDBM12362
PNG
(3-(5-[1,3]Dithiolan-2-yl-furan-2-yl)pyridine | 3-[...)
Show SMILES C1CSC(S1)c1ccc(o1)-c1cccnc1
Show InChI InChI=1S/C12H11NOS2/c1-2-9(8-13-5-1)10-3-4-11(14-10)12-15-6-7-16-12/h1-5,8,12H,6-7H2
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 1.10E+3n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute



Assay Description
To measure CYP3A4 activity, testosterone 6-hydroxylation was determined. After reactions were terminated, the organic phase was collected and removed...

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 3A4


(Homo sapiens (Human))		BDBM12359
PNG
(1-({[5-(pyridin-3-yl)furan-2-yl]methyl}sulfanyl)et...)
Show SMILES CC(=O)SCc1ccc(o1)-c1cccnc1
Show InChI InChI=1S/C12H11NO2S/c1-9(14)16-8-11-4-5-12(15-11)10-3-2-6-13-7-10/h2-7H,8H2,1H3
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PubMed
 1.50E+3n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute



Assay Description
To measure CYP3A4 activity, testosterone 6-hydroxylation was determined. After reactions were terminated, the organic phase was collected and removed...

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))		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 3A4


(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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PubMed
 3.00E+3n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute



Assay Description
To measure CYP3A4 activity, testosterone 6-hydroxylation was determined. After reactions were terminated, the organic phase was collected and removed...

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 3A4


(Homo sapiens (Human))		BDBM12360
PNG
((5-Pyridin-3-yl-furan-2-yl)methanethiol | [5-(pyri...)
Show SMILES SCc1ccc(o1)-c1cccnc1
Show InChI InChI=1S/C10H9NOS/c13-7-9-3-4-10(12-9)8-2-1-5-11-6-8/h1-6,13H,7H2
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PubMed
 3.10E+3n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute



Assay Description
To measure CYP3A4 activity, testosterone 6-hydroxylation was determined. After reactions were terminated, the organic phase was collected and removed...

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))		BDBM12366
PNG
(3-Phenylthiophene | nicotine 3-heteroaromatic anal...)
Show SMILES c1cc(cs1)-c1ccccc1
Show InChI InChI=1S/C10H8S/c1-2-4-9(5-3-1)10-6-7-11-8-10/h1-8H
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PubMed
 3.30E+3n/an/an/an/an/an/an/an/a



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))		BDBM12367
PNG
(3-(4-Methylthiazol-2-yl)pyridine | 4-methyl-2-(pyr...)
Show SMILES Cc1csc(n1)-c1cccnc1
Show InChI InChI=1S/C9H8N2S/c1-7-6-12-9(11-7)8-3-2-4-10-5-8/h2-6H,1H3
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PubMed
 4.10E+3n/an/an/an/an/an/an/an/a



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))		BDBM12365
PNG
(3-Methyl-4-phenylthiophene | nicotine 3-heteroarom...)
Show SMILES Cc1cscc1-c1ccccc1
Show InChI InChI=1S/C11H10S/c1-9-7-12-8-11(9)10-5-3-2-4-6-10/h2-8H,1H3
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PubMed
 6.20E+3n/an/an/an/an/an/an/an/a



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))		BDBM12369
PNG
(3-(Pyridin-3-yl)propan-1-amine | nicotine 3-hetero...)
Show SMILES NCCCc1cccnc1
Show InChI InChI=1S/C8H12N2/c9-5-1-3-8-4-2-6-10-7-8/h2,4,6-7H,1,3,5,9H2
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PubMed
 6.60E+3n/an/an/an/an/an/an/an/a



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 3A4


(Homo sapiens (Human))		BDBM12361
PNG
(3-(5-((Methylthio)methyl)furan-2-yl)pyridine | 3-{...)
Show SMILES CSCc1ccc(o1)-c1cccnc1
Show InChI InChI=1S/C11H11NOS/c1-14-8-10-4-5-11(13-10)9-3-2-6-12-7-9/h2-7H,8H2,1H3
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PubMed
 7.40E+3n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute



Assay Description
To measure CYP3A4 activity, testosterone 6-hydroxylation was determined. After reactions were terminated, the organic phase was collected and removed...

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))		BDBM12368
PNG
(3-(1H-Pyrazol-3-yl)pyridine | 3-(1H-pyrazol-5-yl)p...)
Show SMILES c1cc(n[nH]1)-c1cccnc1
Show InChI InChI=1S/C8H7N3/c1-2-7(6-9-4-1)8-3-5-10-11-8/h1-6H,(H,10,11)
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PubMed
 1.28E+4n/an/an/an/an/an/an/an/a



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))		BDBM12362
PNG
(3-(5-[1,3]Dithiolan-2-yl-furan-2-yl)pyridine | 3-[...)
Show SMILES C1CSC(S1)c1ccc(o1)-c1cccnc1
Show InChI InChI=1S/C12H11NOS2/c1-2-9(8-13-5-1)10-3-4-11(14-10)12-15-6-7-16-12/h1-5,8,12H,6-7H2
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PubMed
 1.39E+4n/an/an/an/an/an/an/an/a



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 3A4


(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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PubMed
 1.52E+4n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute



Assay Description
To measure CYP3A4 activity, testosterone 6-hydroxylation was determined. After reactions were terminated, the organic phase was collected and removed...

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 3A4


(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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PubMed
 1.96E+4n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute



Assay Description
To measure CYP3A4 activity, testosterone 6-hydroxylation was determined. After reactions were terminated, the organic phase was collected and removed...

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 3A4


(Homo sapiens (Human))		BDBM12367
PNG
(3-(4-Methylthiazol-2-yl)pyridine | 4-methyl-2-(pyr...)
Show SMILES Cc1csc(n1)-c1cccnc1
Show InChI InChI=1S/C9H8N2S/c1-7-6-12-9(11-7)8-3-2-4-10-5-8/h2-6H,1H3
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PubMed
 2.29E+4n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute



Assay Description
To measure CYP3A4 activity, testosterone 6-hydroxylation was determined. After reactions were terminated, the organic phase was collected and removed...

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 3A4


(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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PubMed
 2.36E+4n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute



Assay Description
To measure CYP3A4 activity, testosterone 6-hydroxylation was determined. After reactions were terminated, the organic phase was collected and removed...

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 3A4


(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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PubMed
<2.50E+4n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute



Assay Description
To measure CYP3A4 activity, testosterone 6-hydroxylation was determined. After reactions were terminated, the organic phase was collected and removed...

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 3A4


(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
 2.80E+4n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute



Assay Description
To measure CYP3A4 activity, testosterone 6-hydroxylation was determined. After reactions were terminated, the organic phase was collected and removed...

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 3A4


(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
 2.94E+4n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute



Assay Description
To measure CYP3A4 activity, testosterone 6-hydroxylation was determined. After reactions were terminated, the organic phase was collected and removed...

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 3A4


(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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 5.45E+4n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute



Assay Description
To measure CYP3A4 activity, testosterone 6-hydroxylation was determined. After reactions were terminated, the organic phase was collected and removed...

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 3A4


(Homo sapiens (Human))		BDBM12363
PNG
((5-Phenylfuran-2-yl)methanamine | nicotine 3-heter...)
Show SMILES NCc1ccc(o1)-c1ccccc1
Show InChI InChI=1S/C11H11NO/c12-8-10-6-7-11(13-10)9-4-2-1-3-5-9/h1-7H,8,12H2
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 6.30E+4n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute



Assay Description
To measure CYP3A4 activity, testosterone 6-hydroxylation was determined. After reactions were terminated, the organic phase was collected and removed...

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))		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 3A4


(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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 7.00E+4n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute



Assay Description
To measure CYP3A4 activity, testosterone 6-hydroxylation was determined. After reactions were terminated, the organic phase was collected and removed...

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 3A4


(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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 7.60E+4n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute



Assay Description
To measure CYP3A4 activity, testosterone 6-hydroxylation was determined. After reactions were terminated, the organic phase was collected and removed...

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 3A4


(Homo sapiens (Human))		BDBM12364
PNG
((5-Phenylthiophen-2-yl)methanamine | nicotine 3-he...)
Show SMILES NCc1ccc(s1)-c1ccccc1
Show InChI InChI=1S/C11H11NS/c12-8-10-6-7-11(13-10)9-4-2-1-3-5-9/h1-7H,8,12H2
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 9.55E+4n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute



Assay Description
To measure CYP3A4 activity, testosterone 6-hydroxylation was determined. After reactions were terminated, the organic phase was collected and removed...

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 3A4


(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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 1.10E+5n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute



Assay Description
To measure CYP3A4 activity, testosterone 6-hydroxylation was determined. After reactions were terminated, the organic phase was collected and removed...

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 3A4


(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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 1.31E+5n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute



Assay Description
To measure CYP3A4 activity, testosterone 6-hydroxylation was determined. After reactions were terminated, the organic phase was collected and removed...

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 3A4


(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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 1.47E+5n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute



Assay Description
To measure CYP3A4 activity, testosterone 6-hydroxylation was determined. After reactions were terminated, the organic phase was collected and removed...

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 3A4


(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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 2.51E+5n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute



Assay Description
To measure CYP3A4 activity, testosterone 6-hydroxylation was determined. After reactions were terminated, the organic phase was collected and removed...

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 3A4


(Homo sapiens (Human))		BDBM12366
PNG
(3-Phenylthiophene | nicotine 3-heteroaromatic anal...)
Show SMILES c1cc(cs1)-c1ccccc1
Show InChI InChI=1S/C10H8S/c1-2-4-9(5-3-1)10-6-7-11-8-10/h1-8H
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>4.00E+5n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute



Assay Description
To measure CYP3A4 activity, testosterone 6-hydroxylation was determined. After reactions were terminated, the organic phase was collected and removed...

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 3A4


(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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>4.00E+5n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute



Assay Description
To measure CYP3A4 activity, testosterone 6-hydroxylation was determined. After reactions were terminated, the organic phase was collected and removed...

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 3A4


(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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>4.00E+5n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute



Assay Description
To measure CYP3A4 activity, testosterone 6-hydroxylation was determined. After reactions were terminated, the organic phase was collected and removed...

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 3A4


(Homo sapiens (Human))		BDBM12368
PNG
(3-(1H-Pyrazol-3-yl)pyridine | 3-(1H-pyrazol-5-yl)p...)
Show SMILES c1cc(n[nH]1)-c1cccnc1
Show InChI InChI=1S/C8H7N3/c1-2-7(6-9-4-1)8-3-5-10-11-8/h1-6H,(H,10,11)
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>4.00E+5n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute



Assay Description
To measure CYP3A4 activity, testosterone 6-hydroxylation was determined. After reactions were terminated, the organic phase was collected and removed...

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 3A4


(Homo sapiens (Human))		BDBM12369
PNG
(3-(Pyridin-3-yl)propan-1-amine | nicotine 3-hetero...)
Show SMILES NCCCc1cccnc1
Show InChI InChI=1S/C8H12N2/c9-5-1-3-8-4-2-6-10-7-8/h2,4,6-7H,1,3,5,9H2
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>4.00E+5n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute



Assay Description
To measure CYP3A4 activity, testosterone 6-hydroxylation was determined. After reactions were terminated, the organic phase was collected and removed...

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 3A4


(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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>4.00E+5n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute



Assay Description
To measure CYP3A4 activity, testosterone 6-hydroxylation was determined. After reactions were terminated, the organic phase was collected and removed...

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 3A4


(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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>4.00E+5n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute



Assay Description
To measure CYP3A4 activity, testosterone 6-hydroxylation was determined. After reactions were terminated, the organic phase was collected and removed...

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 3A4


(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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>4.00E+5n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute



Assay Description
To measure CYP3A4 activity, testosterone 6-hydroxylation was determined. After reactions were terminated, the organic phase was collected and removed...

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 3A4


(Homo sapiens (Human))		BDBM12365
PNG
(3-Methyl-4-phenylthiophene | nicotine 3-heteroarom...)
Show SMILES Cc1cscc1-c1ccccc1
Show InChI InChI=1S/C11H10S/c1-9-7-12-8-11(9)10-5-3-2-4-6-10/h2-8H,1H3
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>4.00E+5n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute



Assay Description
To measure CYP3A4 activity, testosterone 6-hydroxylation was determined. After reactions were terminated, the organic phase was collected and removed...

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
* indicates data uncertainty>20%