Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 197.6 BDBM50037774Purchase

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 3 hits in this display   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Cytochrome P450 2A6 (Homo sapiens (Human))	BDBM50037774 (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 CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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				Bioorg Med Chem 22: 6655-64 (2015) Article DOI: 10.1016/j.bmc.2014.10.001 BindingDB Entry DOI: 10.7270/Q2V40WT8
					More data for this Ligand-Target Pair
Cytochrome P450 2A6 (Homo sapiens (Human))	BDBM50037774 (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 CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	6.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Eastern Finland Curated by ChEMBL					Assay Description Mixed-type inhibition of human CYP2A6 in baculovirus-infected insect cell system assessed as nicotine metabolism after 15 mins				Bioorg Med Chem 22: 6655-64 (2015) Article DOI: 10.1016/j.bmc.2014.10.001 BindingDB Entry DOI: 10.7270/Q2V40WT8
					More data for this Ligand-Target Pair
Cytochrome P450 2A6 (Homo sapiens (Human))	BDBM50037774 (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 CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	400	n/a	n/a	n/a	n/a	n/a	n/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				Bioorg Med Chem 22: 6655-64 (2015) Article DOI: 10.1016/j.bmc.2014.10.001 BindingDB Entry DOI: 10.7270/Q2V40WT8
					More data for this Ligand-Target Pair