Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Endothelin-1 receptor' and Ligand = 'BDBM50051011'   

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
Endothelin-1 receptor (RAT)	BDBM50051011 ((2S,3S,4R)-4-Benzo[1,3]dioxol-5-yl-1-cyclopentylca...) Show SMILES COc1ccc(cc1)[C@@H]1[C@H]([C@@H](CN1CC(=O)NC1CCCC1)c1ccc2OCOc2c1)C(O)=O Show InChI InChI=1S/C26H30N2O6/c1-32-19-9-6-16(7-10-19)25-24(26(30)31)20(17-8-11-21-22(12-17)34-15-33-21)13-28(25)14-23(29)27-18-4-2-3-5-18/h6-12,18,20,24-25H,2-5,13-15H2,1H3,(H,27,29)(H,30,31)/t20-,24-,25+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	16.2	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Inhibitory activity against the Endothelin A receptor of rat MMQ cells				J Med Chem 39: 1039-48 (1996) Article DOI: 10.1021/jm9505369 BindingDB Entry DOI: 10.7270/Q29G5KWT
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