null

SMILES: CNCc1ccc(o1)-c1cccnc1

InChI Key: InChIKey=MDGMPFRIYUFRRX-UHFFFAOYSA-N

PDB links: 1 PDB ID matches this monomer. 1 PDB ID contains this monomer as substructures. 1 PDB ID contains inhibitors having a similarity of 90% to this monomer.

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 12346   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Cytochrome P450 2A6 (Homo sapiens (Human))	BDBM12346 (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	MMDB PDB US Patent	n/a	n/a	1.65E+3	n/a	n/a	n/a	n/a	n/a	n/a
Human BioMolecular Research Institute US Patent					Assay Description The inhibition of human CYP2A6-mediated 7-hydroxy coumarin formation was evaluated in the presence of 95 selected test compounds in a standard assay ...				US Patent US8609708 (2013) BindingDB Entry DOI: 10.7270/Q2PN9481
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cytochrome P450 2A6 (Homo sapiens (Human))	BDBM12346 (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	MMDB PDB Article PubMed	280	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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 Structure (crystal)
Cytochrome P450 2A6 (Homo sapiens (Human))	BDBM12346 (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	MMDB PDB Article PubMed	800	-8.65	n/a	n/a	n/a	n/a	n/a	7.5	37
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 Structure (crystal)
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM12346 (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	Article PubMed	>4.00E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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