Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Bile salt export pump' and Ligand = 'BDBM50188311'   

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
Bile salt export pump (Homo sapiens (Human))	BDBM50188311 (2-(3-(8-chloroquinolin-4-yl)-2,5-dimethyl-1H-indol...) Show SMILES Cc1c(-c2ccnc3c(Cl)cccc23)c2cc(C)ccc2n1CC(O)=O |(10.93,-.53,;9.39,-.54,;8.49,-1.8,;8.97,-3.27,;10.47,-3.56,;10.96,-5.02,;9.94,-6.18,;8.43,-5.87,;7.42,-7.01,;7.91,-8.47,;5.92,-6.71,;5.43,-5.25,;6.45,-4.1,;7.95,-4.41,;7.01,-1.33,;5.67,-2.1,;4.34,-1.33,;3,-2.1,;4.34,.22,;5.67,.99,;7,.22,;8.48,.71,;8.95,2.17,;10.46,2.5,;11.5,1.36,;10.93,3.97,)| Show InChI InChI=1S/C21H17ClN2O2/c1-12-6-7-18-16(10-12)20(13(2)24(18)11-19(25)26)14-8-9-23-21-15(14)4-3-5-17(21)22/h3-10H,11H2,1-2H3,(H,25,26)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	<1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Tested in vitro for dopamine(DA) neuronal uptake inhibition				Drug Metab Dispos 40: 2332-41 (2012) Article DOI: 10.1124/dmd.112.047068 BindingDB Entry DOI: 10.7270/Q2ZP488M
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