BDBM50211198 CHEMBL3961219

SMILES: COc1cccc2sc(NC3=NCC4(CN5CCC4CC5)O3)nc12

InChI Key: InChIKey=CNFRLZVGNANAIK-UHFFFAOYSA-N

Data: 1 IC50  1 EC50

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 = 50211198   

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
5-hydroxytryptamine receptor 3A (Homo sapiens (Human))	BDBM50211198 (CHEMBL3961219) Show SMILES COc1cccc2sc(NC3=NCC4(CN5CCC4CC5)O3)nc12 |t:10,THB:21:13:16.17:20.19,(49.13,-16.73,;50.22,-15.65,;49.82,-14.17,;50.91,-13.09,;50.51,-11.6,;49.03,-11.21,;47.95,-12.29,;46.41,-12.21,;45.86,-13.65,;44.37,-14.06,;43.97,-15.54,;44.95,-16.74,;44.11,-18.03,;42.62,-17.64,;42.92,-19.16,;41.43,-18.47,;39.77,-19.19,;39.55,-17.68,;41.15,-16.99,;41.23,-15.21,;41.71,-16.41,;42.54,-16.1,;47.06,-14.62,;48.34,-13.77,)| Show InChI InChI=1S/C17H20N4O2S/c1-22-12-3-2-4-13-14(12)19-16(24-13)20-15-18-9-17(23-15)10-21-7-5-11(17)6-8-21/h2-4,11H,5-10H2,1H3,(H,18,19,20)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Antagonist activity at human 5-HT3A expressed in HEK293 cells assessed as reduction in acetylcholine-induced activity preincubated for 30 mins follow...				J Med Chem 59: 11171-11181 (2016) Article DOI: 10.1021/acs.jmedchem.6b01506 BindingDB Entry DOI: 10.7270/Q2NS0X2H
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor (Rattus norvegicus (Rat))	BDBM50211198 (CHEMBL3961219) Show SMILES COc1cccc2sc(NC3=NCC4(CN5CCC4CC5)O3)nc12 |t:10,THB:21:13:16.17:20.19,(49.13,-16.73,;50.22,-15.65,;49.82,-14.17,;50.91,-13.09,;50.51,-11.6,;49.03,-11.21,;47.95,-12.29,;46.41,-12.21,;45.86,-13.65,;44.37,-14.06,;43.97,-15.54,;44.95,-16.74,;44.11,-18.03,;42.62,-17.64,;42.92,-19.16,;41.43,-18.47,;39.77,-19.19,;39.55,-17.68,;41.15,-16.99,;41.23,-15.21,;41.71,-16.41,;42.54,-16.1,;47.06,-14.62,;48.34,-13.77,)| Show InChI InChI=1S/C17H20N4O2S/c1-22-12-3-2-4-13-14(12)19-16(24-13)20-15-18-9-17(23-15)10-21-7-5-11(17)6-8-21/h2-4,11H,5-10H2,1H3,(H,18,19,20)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	830	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Agonist activity at rat alpha7 nAChR expressed in HEK293 cells co-expressing human RIC3 measured for 2 mins by FLIPR assay				J Med Chem 59: 11171-11181 (2016) Article DOI: 10.1021/acs.jmedchem.6b01506 BindingDB Entry DOI: 10.7270/Q2NS0X2H
					More data for this Ligand-Target Pair