Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Endothelin-1 receptor' and Ligand = 'BDBM50066387'   

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)	BDBM50066387 ((2S,3R,4S)-4-Benzo[1,3]dioxol-5-yl-1-dibutylcarbam...) Show SMILES CCCCN(CCCC)C(=O)CN1C[C@@H]([C@H]([C@@H]1CCN1C(=O)CCC1=O)C(O)=O)c1ccc2OCOc2c1 Show InChI InChI=1S/C28H39N3O7/c1-3-5-12-29(13-6-4-2)26(34)17-30-16-20(19-7-8-22-23(15-19)38-18-37-22)27(28(35)36)21(30)11-14-31-24(32)9-10-25(31)33/h7-8,15,20-21,27H,3-6,9-14,16-18H2,1-2H3,(H,35,36)/t20-,21+,27-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Binding affinity for endothelin A receptor by measuring its ability to displace [125I]-ET-1 from prolactin secreting rat pituitary cells(MMQ)				J Med Chem 41: 3261-75 (1998) Article DOI: 10.1021/jm980217s BindingDB Entry DOI: 10.7270/Q20Z72D4
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