BDBM12359 1-({[5-(pyridin-3-yl)furan-2-yl]methyl}sulfanyl)ethan-1-one::S-(5-(Pyridin-3-yl)furan-2-yl)methyl ethanethioate::nicotine 3-heteroaromatic analogue 13

SMILES: CC(=O)SCc1ccc(o1)-c1cccnc1

InChI Key: InChIKey=RZXSREPAAUXUKM-UHFFFAOYSA-N

Data: 2 KI

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 2 hits for monomerid = 12359   

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))	BDBM12359 (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	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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))	BDBM12359 (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	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	1.50E+3	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