Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Endothelin-1 receptor' and Ligand = 'BDBM50066413'   

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)	BDBM50066413 ((2S,3R,4S)-4-Benzo[1,3]dioxol-5-yl-1-dibutylcarbam...) Show SMILES CCCCC[C@H]1[C@@H]([C@H](CN1CC(=O)N(CCCC)CCCC)c1ccc2OCOc2c1)C(O)=O Show InChI InChI=1S/C27H42N2O5/c1-4-7-10-11-22-26(27(31)32)21(20-12-13-23-24(16-20)34-19-33-23)17-29(22)18-25(30)28(14-8-5-2)15-9-6-3/h12-13,16,21-22,26H,4-11,14-15,17-19H2,1-3H3,(H,31,32)/t21-,22+,26-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.5	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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