Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Endothelin-1 receptor' and Ligand = 'BDBM50089714'   

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)	BDBM50089714 (4-Benzo[1,3]dioxol-5-ylmethyl-2-(3-methoxy-benzyl)...) Show SMILES COc1cccc(Cn2[nH]c(c(Cc3ccc4OCOc4c3)c2=O)-c2ccc(cc2)[N+]([O-])=O)c1 Show InChI InChI=1S/C25H21N3O6/c1-32-20-4-2-3-17(11-20)14-27-25(29)21(12-16-5-10-22-23(13-16)34-15-33-22)24(26-27)18-6-8-19(9-7-18)28(30)31/h2-11,13,26H,12,14-15H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	3.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
Hoechst Marion Roussel Curated by ChEMBL					Assay Description In vitro inhibition of endothelin binding to endothelin A receptor in rat heart ventricles was measured using a 125-I labelled ET-1 competition assay				Bioorg Med Chem Lett 10: 1351-5 (2000) BindingDB Entry DOI: 10.7270/Q2ZK5FW3
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