BindingDB logo
myBDB logout
Compile Data Set for Download or QSAR

Found 530 hits Enz. Inhib. hit(s) with Target = 'Cytochrome P450 2A6' AND taxid = 9606   
Target
(Institution)
LigandTarget
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cytochrome P450 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

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

AffyNet 
Article
PubMed
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


Citation and Details
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
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

AffyNet 
Article
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


Citation and Details
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
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

AffyNet 
MMDB
PDB
Article
PubMed
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


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM50037776
PNG
(CHEMBL3358193)
Show SMILES O=Cc1cc2ccncc2s1
Show InChI InChI=1S/C8H5NOS/c10-5-7-3-6-1-2-9-4-8(6)11-7/h1-5H
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Patents


Similars

AffyNet 
Article
PubMed
60n/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


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM50037782
PNG
(CHEMBL3358223)
Show SMILES O=Cc1ccc2[nH]ccc2c1
Show InChI InChI=1S/C9H7NO/c11-6-7-1-2-9-8(5-7)3-4-10-9/h1-6,10H
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
70n/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


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM50037779
PNG
(CHEMBL3358215)
Show SMILES O=Cc1ccc2occc2c1
Show InChI InChI=1S/C9H6O2/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-6H
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
70n/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


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM50037778
PNG
(CHEMBL3358192)
Show SMILES O=Cc1cc2cnccc2s1
Show InChI InChI=1S/C8H5NOS/c10-5-7-3-6-4-9-2-1-8(6)11-7/h1-5H
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Patents


Similars

AffyNet 
Article
PubMed
70n/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


Citation and Details
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
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

AffyNet 
Article
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...


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM50037774
PNG
(CHEMBL3358194)
Show SMILES NCc1csc2ccc(Cl)cc12
Show InChI InChI=1S/C9H8ClNS/c10-7-1-2-9-8(3-7)6(4-11)5-12-9/h1-3,5H,4,11H2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
90n/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


Citation and Details
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
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

AffyNet 
Article
PubMed
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


Citation and Details
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
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

AffyNet 
Article
PubMed
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


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM50037780
PNG
(CHEMBL3358216)
Show SMILES N#Cc1ccc2occc2c1
Show InChI InChI=1S/C9H5NO/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-5H
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
100n/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


Citation and Details
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
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

AffyNet 
MMDB
PDB
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...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM50240772
PNG
((1R,2S)-(-)-2-phenylcyclopropylamine | (1R,2S)-2-p...)
Show SMILES N[C@@H]1C[C@H]1c1ccccc1
Show InChI InChI=1S/C9H11N/c10-9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6,10H2/t8-,9+/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

AffyNet 
Article
PubMed
130n/an/an/an/an/an/an/an/a



Department of Medicinal Chemistry, University of Kansas, Lawrence, Kansas, USA.

Curated by ChEMBL


Assay Description
Mixed inhibition of CYP2A6 (unknown origin)


Citation and Details
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
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

AffyNet 
Article
PubMed
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


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM50037716
PNG
(CHEMBL3358202)
Show SMILES O=Cc1cc2ccccc2s1
Show InChI InChI=1S/C9H6OS/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-6H
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
130n/an/an/an/an/an/an/an/a



University of Eastern Finland

Curated by ChEMBL


Assay Description
Irreversible inhibition of human CYP2A6 in baculovirus-infected insect cell system using coumarin 7 as substrate incubated for 10 mins by fluorescenc...


Citation and Details
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
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
AffyNet 
Article
PubMed
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


Citation and Details
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
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

AffyNet 
Article
PubMed
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


Citation and Details
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
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
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


Citation and Details
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
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

AffyNet 
Article
PubMed
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


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM50037780
PNG
(CHEMBL3358216)
Show SMILES N#Cc1ccc2occc2c1
Show InChI InChI=1S/C9H5NO/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-5H
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
200n/an/an/an/an/an/an/an/a



University of Eastern Finland

Curated by ChEMBL


Assay Description
Irreversible inhibition of human CYP2A6 in baculovirus-infected insect cell system assessed as nicotine metabolism after 15 mins


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM50037724
PNG
(CHEMBL3358196)
Show SMILES NCc1csc2ccc(Br)cc12
Show InChI InChI=1S/C9H8BrNS/c10-7-1-2-9-8(3-7)6(4-11)5-12-9/h1-3,5H,4,11H2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem

Similars

AffyNet 
Article
PubMed
200n/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


Citation and Details
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
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

AffyNet 
Article
PubMed
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


Citation and Details
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
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

AffyNet 
Article
PubMed
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


Citation and Details
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
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

AffyNet 
Article
PubMed
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


Citation and Details
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
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

AffyNet 
Article
PubMed
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


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM50041234
PNG
(6-hydroxy-7-methoxy-5-benzofuranacrylic acid delta...)
Show SMILES COc1c2occc2cc2ccc(=O)oc12
Show InChI InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

AffyNet 
MMDB
PDB
Article
PubMed
250n/an/an/an/an/an/an/an/a



Department of Medicinal Chemistry, University of Kansas, Lawrence, Kansas, USA.

Curated by ChEMBL


Assay Description
Mixed inhibition of CYP2A6 (unknown origin)


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

AffyNet 
Article
PubMed
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


Citation and Details
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
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

AffyNet 
Article
PubMed
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


Citation and Details
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)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

AffyNet 
Article
PubMed
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


Citation and Details
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
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

AffyNet 
MMDB
PDB
Article
PubMed
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


Citation and Details
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
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

AffyNet 
Article
PubMed
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...


Citation and Details
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
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

AffyNet 
Article
PubMed
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...


Citation and Details
More data for this
Ligand-Target Pair
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)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Patents


Similars

AffyNet 
Article
PubMed
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...


Citation and Details
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
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
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...


Citation and Details
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
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

AffyNet 
Article
PubMed
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...


Citation and Details
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
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
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...


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM50037719
PNG
(CHEMBL3358199)
Show SMILES CN(C)Cc1cc2cnccc2s1
Show InChI InChI=1S/C10H12N2S/c1-12(2)7-9-5-8-6-11-4-3-10(8)13-9/h3-6H,7H2,1-2H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
500n/an/an/an/an/an/an/an/a



University of Eastern Finland

Curated by ChEMBL


Assay Description
Competitive inhibition of human CYP2A6 in baculovirus-infected insect cell system assessed as nicotine metabolism after 15 mins


Citation and Details
More data for this
Ligand-Target Pair
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
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

AffyNet 
Article
PubMed
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


Citation and Details
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
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
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


Citation and Details
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
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

AffyNet 
Article
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...


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM50037719
PNG
(CHEMBL3358199)
Show SMILES CN(C)Cc1cc2cnccc2s1
Show InChI InChI=1S/C10H12N2S/c1-12(2)7-9-5-8-6-11-4-3-10(8)13-9/h3-6H,7H2,1-2H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
600n/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


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM50331544
PNG
(7H-furo[3,2-g]chromen-7-one | CHEMBL164660 | Furo[...)
Show SMILES O=c1ccc2cc3ccoc3cc2o1
Show InChI InChI=1S/C11H6O3/c12-11-2-1-7-5-8-3-4-13-9(8)6-10(7)14-11/h1-6H
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
KEGG
PC cid
PC sid
UniChem

Patents


Similars

AffyNet 
PubMed
600n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Mechanism based inhibition of human cytochrome P450 2A6 measured by coumarin 7-hydroxylation


Curr Drug Metab 6: 413-54 (2005)

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
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

AffyNet 
Article
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...


Citation and Details
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
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Patents

AffyNet 
Article
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...


Citation and Details
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
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Patents

AffyNet 
Article
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...


Citation and Details
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
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
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


Citation and Details
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
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

AffyNet 
Article
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...


Citation and Details
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
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

AffyNet 
Article
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...


Citation and Details
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

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

AffyNet 
Article
PubMed
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


Citation and Details
More data for this
Ligand-Target Pair
Displayed 1 to 50 (of 530 total )  |  Next  |  Last  >>
Jump to: