BDBM109748 CHEMBL179477::US8609708, 22::US8609708, 8

SMILES: c1cn(cn1)-c1cccnc1

InChI Key: InChIKey=HBSOMQPAIFVKGZ-UHFFFAOYSA-N

Data: 1 KI  5 IC50

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 6 hits for monomerid = 109748   

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))	BDBM109748 (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	Article PubMed	620	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
Cytochrome P450 2A6 (Homo sapiens (Human))	BDBM109748 (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	US Patent	n/a	n/a	3.74E+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
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM109748 (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 UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	1.09E+5	n/a	n/a	n/a	n/a	n/a	n/a
Human BioMolecular Research Institute US Patent					Assay Description To gain insight into the selectivity of the synthetic compounds, nicotine, nicotine related alkaloids and nicotine metabolites for inhibition of othe...				US Patent US8609708 (2013) BindingDB Entry DOI: 10.7270/Q2PN9481
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM109748 (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 UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	7.75E+4	n/a	n/a	n/a	n/a	n/a	n/a
Human BioMolecular Research Institute US Patent					Assay Description To gain insight into the selectivity of the synthetic compounds, nicotine, nicotine related alkaloids and nicotine metabolites for inhibition of othe...				US Patent US8609708 (2013) BindingDB Entry DOI: 10.7270/Q2PN9481
					More data for this Ligand-Target Pair
Cytochrome P450 2A6 (Homo sapiens (Human))	BDBM109748 (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	US Patent	n/a	n/a	1.02E+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
Cytochrome P450 2A6 (Homo sapiens (Human))	BDBM109748 (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	US Patent	n/a	n/a	360	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