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PubMed code 15634016

Compile Data Set for Download or QSAR

Found 232 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
PDB
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PubMed
 20n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6

J Med Chem 48: 224-39 (2005)


Article DOI: 10.1021/jm049696n
BindingDB Entry DOI: 10.7270/Q2T154DB
More data for this
Ligand-Target Pair
Cytochrome P450 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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 40n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6

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		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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 90n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6

J Med Chem 48: 224-39 (2005)


Article DOI: 10.1021/jm049696n
BindingDB Entry DOI: 10.7270/Q2T154DB
More data for this
Ligand-Target Pair
Cytochrome P450 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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 100n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6

J Med Chem 48: 224-39 (2005)


Article DOI: 10.1021/jm049696n
BindingDB Entry DOI: 10.7270/Q2T154DB
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))		BDBM50158920
PNG
(3-(3-Methyl-1H-imidazol-4-yl)-pyridine | CHEMBL179...)
Show SMILES C[n+]1c[nH]cc1-c1cccnc1
Show InChI InChI=1S/C9H9N3/c1-12-7-11-6-9(12)8-3-2-4-10-5-8/h2-7H,1H3/p+1
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 130n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6

J Med Chem 48: 224-39 (2005)


Article DOI: 10.1021/jm049696n
BindingDB Entry DOI: 10.7270/Q2T154DB
More data for this
Ligand-Target Pair
Cytochrome P450 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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 130n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6

J Med Chem 48: 224-39 (2005)


Article DOI: 10.1021/jm049696n
BindingDB Entry DOI: 10.7270/Q2T154DB
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))		BDBM50158946
PNG
(3-Methyl-5-(4-methyl-thiophen-3-yl)-pyridine | CHE...)
Show SMILES Cc1cscc1-c1cncc(C)c1
Show InChI InChI=1S/C11H11NS/c1-8-3-10(5-12-4-8)11-7-13-6-9(11)2/h3-7H,1-2H3
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 170n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6

J Med Chem 48: 224-39 (2005)


Article DOI: 10.1021/jm049696n
BindingDB Entry DOI: 10.7270/Q2T154DB
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))		BDBM50158922
PNG
(3-(4-Methyl-imidazol-1-yl)-pyridine | CHEMBL178781)
Show SMILES Cc1cn(cn1)-c1cccnc1
Show InChI InChI=1S/C9H9N3/c1-8-6-12(7-11-8)9-3-2-4-10-5-9/h2-7H,1H3
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 170n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6

J Med Chem 48: 224-39 (2005)


Article DOI: 10.1021/jm049696n
BindingDB Entry DOI: 10.7270/Q2T154DB
More data for this
Ligand-Target Pair
Cytochrome P450 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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 180n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6

J Med Chem 48: 224-39 (2005)


Article DOI: 10.1021/jm049696n
BindingDB Entry DOI: 10.7270/Q2T154DB
More data for this
Ligand-Target Pair
Cytochrome P450 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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 210n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6

J Med Chem 48: 224-39 (2005)


Article DOI: 10.1021/jm049696n
BindingDB Entry DOI: 10.7270/Q2T154DB
More data for this
Ligand-Target Pair
Cytochrome P450 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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 220n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6

J Med Chem 48: 224-39 (2005)


Article DOI: 10.1021/jm049696n
BindingDB Entry DOI: 10.7270/Q2T154DB
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))		BDBM50158914
PNG
(3-(1-Benzyl-1H-imidazol-4-yl)-pyridine | CHEMBL178...)
Show SMILES C(c1ccccc1)n1cnc(c1)-c1cccnc1
Show InChI InChI=1S/C15H13N3/c1-2-5-13(6-3-1)10-18-11-15(17-12-18)14-7-4-8-16-9-14/h1-9,11-12H,10H2
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 230n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6

J Med Chem 48: 224-39 (2005)


Article DOI: 10.1021/jm049696n
BindingDB Entry DOI: 10.7270/Q2T154DB
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))		BDBM50158923
PNG
(5-Pyridin-3-yl-thiophene-2-carbaldehyde oxime | CH...)
Show SMILES O=NCc1ccc(s1)-c1cccnc1
Show InChI InChI=1S/C10H8N2OS/c13-12-7-9-3-4-10(14-9)8-2-1-5-11-6-8/h1-6H,7H2
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 240n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6

J Med Chem 48: 224-39 (2005)


Article DOI: 10.1021/jm049696n
BindingDB Entry DOI: 10.7270/Q2T154DB
More data for this
Ligand-Target Pair
Cytochrome P450 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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 250n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6

J Med Chem 48: 224-39 (2005)


Article DOI: 10.1021/jm049696n
BindingDB Entry DOI: 10.7270/Q2T154DB
More data for this
Ligand-Target Pair
Cytochrome P450 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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 250n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6

J Med Chem 48: 224-39 (2005)


Article DOI: 10.1021/jm049696n
BindingDB Entry DOI: 10.7270/Q2T154DB
More data for this
Ligand-Target Pair
Cytochrome P450 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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 250n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6

J Med Chem 48: 224-39 (2005)


Article DOI: 10.1021/jm049696n
BindingDB Entry DOI: 10.7270/Q2T154DB
More data for this
Ligand-Target Pair
Cytochrome P450 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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 280n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6

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		3D
3D Structure (crystal)
Cytochrome P450 2A6


(Homo sapiens (Human))		BDBM50158928
PNG
(3-(1-Ethyl-1H-imidazol-4-yl)-pyridine | CHEMBL3613...)
Show SMILES CCn1cnc(c1)-c1cccnc1
Show InChI InChI=1S/C10H11N3/c1-2-13-7-10(12-8-13)9-4-3-5-11-6-9/h3-8H,2H2,1H3
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 520n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6

J Med Chem 48: 224-39 (2005)


Article DOI: 10.1021/jm049696n
BindingDB Entry DOI: 10.7270/Q2T154DB
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))		BDBM50158911
PNG
(CHEMBL179529 | Methyl-(5-pyridin-3-yl-thiophen-2-y...)
Show SMILES CNc1ccc(s1)-c1cccnc1
Show InChI InChI=1S/C10H10N2S/c1-11-10-5-4-9(13-10)8-3-2-6-12-7-8/h2-7,11H,1H3
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 590n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6

J Med Chem 48: 224-39 (2005)


Article DOI: 10.1021/jm049696n
BindingDB Entry DOI: 10.7270/Q2T154DB
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))		BDBM109748
PNG
(CHEMBL179477 | US8609708, 22 | US8609708, 8)
Show SMILES c1cn(cn1)-c1cccnc1
Show InChI InChI=1S/C8H7N3/c1-2-8(6-9-3-1)11-5-4-10-7-11/h1-7H
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 620n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6

J Med Chem 48: 224-39 (2005)


Article DOI: 10.1021/jm049696n
BindingDB Entry DOI: 10.7270/Q2T154DB
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(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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 710n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6

J Med Chem 48: 224-39 (2005)


Article DOI: 10.1021/jm049696n
BindingDB Entry DOI: 10.7270/Q2T154DB
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))		BDBM50158916
PNG
(5-Pyridin-3-yl-thiophene-2-carbaldehyde | CHEMBL17...)
Show SMILES O=Cc1ccc(s1)-c1cccnc1
Show InChI InChI=1S/C10H7NOS/c12-7-9-3-4-10(13-9)8-2-1-5-11-6-8/h1-7H
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 790n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6

J Med Chem 48: 224-39 (2005)


Article DOI: 10.1021/jm049696n
BindingDB Entry DOI: 10.7270/Q2T154DB
More data for this
Ligand-Target Pair
Cytochrome P450 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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 890n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6

J Med Chem 48: 224-39 (2005)


Article DOI: 10.1021/jm049696n
BindingDB Entry DOI: 10.7270/Q2T154DB
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))		BDBM50158913
PNG
(2-Fluoro-5-thiophen-3-yl-pyridine | CHEMBL179005 |...)
Show SMILES Fc1ccc(cn1)-c1ccsc1
Show InChI InChI=1S/C9H6FNS/c10-9-2-1-7(5-11-9)8-3-4-12-6-8/h1-6H
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 970n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6

J Med Chem 48: 224-39 (2005)


Article DOI: 10.1021/jm049696n
BindingDB Entry DOI: 10.7270/Q2T154DB
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))		BDBM50158918
PNG
(CHEMBL179763 | US8609708, 30 | [3,3'']Bipyridinyl)
Show SMILES c1cncc(c1)-c1cccnc1
Show InChI InChI=1S/C10H8N2/c1-3-9(7-11-5-1)10-4-2-6-12-8-10/h1-8H
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 1.10E+3n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6

J Med Chem 48: 224-39 (2005)


Article DOI: 10.1021/jm049696n
BindingDB Entry DOI: 10.7270/Q2T154DB
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))		BDBM50158925
PNG
(Bis-(5-pyridin-3-yl-thiophen-2-ylmethyl)-amine | C...)
Show SMILES C(NCc1ccc(s1)-c1cccnc1)c1ccc(s1)-c1cccnc1
Show InChI InChI=1S/C20H17N3S2/c1-3-15(11-21-9-1)19-7-5-17(24-19)13-23-14-18-6-8-20(25-18)16-4-2-10-22-12-16/h1-12,23H,13-14H2
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 1.20E+3n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6

J Med Chem 48: 224-39 (2005)


Article DOI: 10.1021/jm049696n
BindingDB Entry DOI: 10.7270/Q2T154DB
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))		BDBM50158919
PNG
(3-Thiophen-2-yl-pyridine | CHEMBL179618 | US860970...)
Show SMILES c1csc(c1)-c1cccnc1
Show InChI InChI=1S/C9H7NS/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1-7H
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 1.20E+3n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6

J Med Chem 48: 224-39 (2005)


Article DOI: 10.1021/jm049696n
BindingDB Entry DOI: 10.7270/Q2T154DB
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))		BDBM50158912
PNG
(1-(5-Pyridin-3-yl-thiophen-2-yl)-ethanone | CHEMBL...)
Show SMILES CC(=O)c1ccc(s1)-c1cccnc1
Show InChI InChI=1S/C11H9NOS/c1-8(13)10-4-5-11(14-10)9-3-2-6-12-7-9/h2-7H,1H3
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 1.40E+3n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6

J Med Chem 48: 224-39 (2005)


Article DOI: 10.1021/jm049696n
BindingDB Entry DOI: 10.7270/Q2T154DB
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))		BDBM50158931
PNG
(4-Pyridin-3-yl-benzylamine | CHEMBL178946 | US8609...)
Show SMILES NCc1ccc(cc1)-c1cccnc1
Show InChI InChI=1S/C12H12N2/c13-8-10-3-5-11(6-4-10)12-2-1-7-14-9-12/h1-7,9H,8,13H2
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 1.40E+3n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6

J Med Chem 48: 224-39 (2005)


Article DOI: 10.1021/jm049696n
BindingDB Entry DOI: 10.7270/Q2T154DB
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))		BDBM50158947
PNG
(Bis-(5-pyridin-3-yl-furan-2-ylmethyl)-amine | CHEM...)
Show SMILES C(NCc1ccc(o1)-c1cccnc1)c1ccc(o1)-c1cccnc1
Show InChI InChI=1S/C20H17N3O2/c1-3-15(11-21-9-1)19-7-5-17(24-19)13-23-14-18-6-8-20(25-18)16-4-2-10-22-12-16/h1-12,23H,13-14H2
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 1.50E+3n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6

J Med Chem 48: 224-39 (2005)


Article DOI: 10.1021/jm049696n
BindingDB Entry DOI: 10.7270/Q2T154DB
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))		BDBM50158941
PNG
(3-Bromo-5-(3-methyl-thiophen-2-yl)-pyridine | CHEM...)
Show SMILES Cc1ccsc1-c1cncc(Br)c1
Show InChI InChI=1S/C10H8BrNS/c1-7-2-3-13-10(7)8-4-9(11)6-12-5-8/h2-6H,1H3
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 1.50E+3n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6

J Med Chem 48: 224-39 (2005)


Article DOI: 10.1021/jm049696n
BindingDB Entry DOI: 10.7270/Q2T154DB
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))		BDBM50158940
PNG
(2-Pyridin-3-yl-pyrimidine | CHEMBL178878 | US86097...)
Show SMILES c1cnc(nc1)-c1cccnc1
Show InChI InChI=1S/C9H7N3/c1-3-8(7-10-4-1)9-11-5-2-6-12-9/h1-7H
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 1.80E+3n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6

J Med Chem 48: 224-39 (2005)


Article DOI: 10.1021/jm049696n
BindingDB Entry DOI: 10.7270/Q2T154DB
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))		BDBM50158927
PNG
(2-Fluoro-5-(4-methyl-thiophen-3-yl)-pyridine | CHE...)
Show SMILES Cc1cscc1-c1ccc(F)nc1
Show InChI InChI=1S/C10H8FNS/c1-7-5-13-6-9(7)8-2-3-10(11)12-4-8/h2-6H,1H3
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 2.60E+3n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6

J Med Chem 48: 224-39 (2005)


Article DOI: 10.1021/jm049696n
BindingDB Entry DOI: 10.7270/Q2T154DB
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))		BDBM50158939
PNG
(5-Methyl-[2,3'']bipyridinyl | CHEMBL179589 | US860...)
Show SMILES Cc1ccc(nc1)-c1cccnc1
Show InChI InChI=1S/C11H10N2/c1-9-4-5-11(13-7-9)10-3-2-6-12-8-10/h2-8H,1H3
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 2.70E+3n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6

J Med Chem 48: 224-39 (2005)


Article DOI: 10.1021/jm049696n
BindingDB Entry DOI: 10.7270/Q2T154DB
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))		BDBM50158938
PNG
(CHEMBL362231 | Tris-(5-pyridin-3-yl-furan-2-ylmeth...)
Show SMILES C(N(Cc1ccc(o1)-c1cccnc1)Cc1ccc(o1)-c1cccnc1)c1ccc(o1)-c1cccnc1
Show InChI InChI=1S/C30H24N4O3/c1-4-22(16-31-13-1)28-10-7-25(35-28)19-34(20-26-8-11-29(36-26)23-5-2-14-32-17-23)21-27-9-12-30(37-27)24-6-3-15-33-18-24/h1-18H,19-21H2
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 2.80E+3n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6

J Med Chem 48: 224-39 (2005)


Article DOI: 10.1021/jm049696n
BindingDB Entry DOI: 10.7270/Q2T154DB
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))		BDBM50158930
PNG
(3-Thiazol-2-yl-pyridine | CHEMBL368434 | US8609708...)
Show SMILES c1csc(n1)-c1cccnc1
Show InChI InChI=1S/C8H6N2S/c1-2-7(6-9-3-1)8-10-4-5-11-8/h1-6H
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 3.20E+3n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6

J Med Chem 48: 224-39 (2005)


Article DOI: 10.1021/jm049696n
BindingDB Entry DOI: 10.7270/Q2T154DB
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))		BDBM82070
PNG
(CAS_29790-52-1 | NICOTINE-L (BASE) | Nicotine-D sa...)
Show SMILES CN1CCC[C@H]1c1cccnc1 |r|
Show InChI InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1
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 4.40E+3n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6

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		3D
3D Structure (crystal)
Cytochrome P450 2A6


(Homo sapiens (Human))		BDBM50158924
PNG
(3-Bromo-5-thiophen-3-yl-pyridine | CHEMBL178527 | ...)
Show SMILES Brc1cncc(c1)-c1ccsc1
Show InChI InChI=1S/C9H6BrNS/c10-9-3-8(4-11-5-9)7-1-2-12-6-7/h1-6H
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 4.50E+3n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6

J Med Chem 48: 224-39 (2005)


Article DOI: 10.1021/jm049696n
BindingDB Entry DOI: 10.7270/Q2T154DB
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))		BDBM50158942
PNG
(4-Methyl-[2,3'']bipyridinyl | CHEMBL359736 | US860...)
Show SMILES Cc1ccnc(c1)-c1cccnc1
Show InChI InChI=1S/C11H10N2/c1-9-4-6-13-11(7-9)10-3-2-5-12-8-10/h2-8H,1H3
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 5.10E+3n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6

J Med Chem 48: 224-39 (2005)


Article DOI: 10.1021/jm049696n
BindingDB Entry DOI: 10.7270/Q2T154DB
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))		BDBM50158933
PNG
((5-Pyridin-3-yl-thiophen-2-yl)-methanol | CHEMBL18...)
Show SMILES OCc1ccc(s1)-c1cccnc1
Show InChI InChI=1S/C10H9NOS/c12-7-9-3-4-10(13-9)8-2-1-5-11-6-8/h1-6,12H,7H2
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 5.60E+3n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6

J Med Chem 48: 224-39 (2005)


Article DOI: 10.1021/jm049696n
BindingDB Entry DOI: 10.7270/Q2T154DB
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))		BDBM45887
PNG
(3-(2-methyl-1H-imidazol-5-yl)pyridine | CHEMBL3607...)
Show SMILES Cc1nc(c[nH]1)-c1cccnc1
Show InChI InChI=1S/C9H9N3/c1-7-11-6-9(12-7)8-3-2-4-10-5-8/h2-6H,1H3,(H,11,12)
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 6.20E+3n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6

J Med Chem 48: 224-39 (2005)


Article DOI: 10.1021/jm049696n
BindingDB Entry DOI: 10.7270/Q2T154DB
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))		BDBM50158943
PNG
(6-Chloro-[3,3'']bipyridinyl | 6-Chloro-[3,3']bipyr...)
Show SMILES Clc1ccc(cn1)-c1cccnc1
Show InChI InChI=1S/C10H7ClN2/c11-10-4-3-9(7-13-10)8-2-1-5-12-6-8/h1-7H
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 6.30E+3n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6

J Med Chem 48: 224-39 (2005)


Article DOI: 10.1021/jm049696n
BindingDB Entry DOI: 10.7270/Q2T154DB
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))		BDBM50158936
PNG
(2-Methoxy-5-(4-methyl-thiophen-3-yl)-pyridine | CH...)
Show SMILES COc1ccc(cn1)-c1cscc1C
Show InChI InChI=1S/C11H11NOS/c1-8-6-14-7-10(8)9-3-4-11(13-2)12-5-9/h3-7H,1-2H3
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 6.60E+3n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6

J Med Chem 48: 224-39 (2005)


Article DOI: 10.1021/jm049696n
BindingDB Entry DOI: 10.7270/Q2T154DB
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))		BDBM50158948
PNG
(CHEMBL178348 | US8609708, 66 2,3′-Bipyridyl ...)
Show SMILES c1ccc(nc1)-c1cccnc1
Show InChI InChI=1S/C10H8N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h1-8H
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 7.70E+3n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6

J Med Chem 48: 224-39 (2005)


Article DOI: 10.1021/jm049696n
BindingDB Entry DOI: 10.7270/Q2T154DB
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))		BDBM50158935
PNG
(2-Methoxy-5-thiophen-3-yl-pyridine | CHEMBL179544 ...)
Show SMILES COc1ccc(cn1)-c1ccsc1
Show InChI InChI=1S/C10H9NOS/c1-12-10-3-2-8(6-11-10)9-4-5-13-7-9/h2-7H,1H3
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 9.70E+3n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6

J Med Chem 48: 224-39 (2005)


Article DOI: 10.1021/jm049696n
BindingDB Entry DOI: 10.7270/Q2T154DB
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))		BDBM50158917
PNG
(6-Methyl-[2,3'']bipyridinyl | CHEMBL368048 | US860...)
Show SMILES Cc1cccc(n1)-c1cccnc1
Show InChI InChI=1S/C11H10N2/c1-9-4-2-6-11(13-9)10-5-3-7-12-8-10/h2-8H,1H3
PDB
MMDB

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PubMed
 9.80E+3n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6

J Med Chem 48: 224-39 (2005)


Article DOI: 10.1021/jm049696n
BindingDB Entry DOI: 10.7270/Q2T154DB
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))		BDBM50158944
PNG
(3-Methyl-5-(3-methyl-thiophen-2-yl)-pyridine | CHE...)
Show SMILES Cc1ccsc1-c1cncc(C)c1
Show InChI InChI=1S/C11H11NS/c1-8-5-10(7-12-6-8)11-9(2)3-4-13-11/h3-7H,1-2H3
PDB
MMDB

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 1.10E+4n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6

J Med Chem 48: 224-39 (2005)


Article DOI: 10.1021/jm049696n
BindingDB Entry DOI: 10.7270/Q2T154DB
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(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
PDB
MMDB

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 1.37E+4n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6

J Med Chem 48: 224-39 (2005)


Article DOI: 10.1021/jm049696n
BindingDB Entry DOI: 10.7270/Q2T154DB
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))		BDBM50158945
PNG
(3-(5-Nitro-thiophen-2-yl)-pyridine | CHEMBL179610 ...)
Show SMILES [O-][N+](=O)c1ccc(s1)-c1cccnc1
Show InChI InChI=1S/C9H6N2O2S/c12-11(13)9-4-3-8(14-9)7-2-1-5-10-6-7/h1-6H
PDB
MMDB

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 1.97E+4n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6

J Med Chem 48: 224-39 (2005)


Article DOI: 10.1021/jm049696n
BindingDB Entry DOI: 10.7270/Q2T154DB
More data for this
Ligand-Target Pair
Cytochrome P450 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
PDB
MMDB

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 2.22E+4n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6

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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* indicates data uncertainty>20%