Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Apelin' and Ligand = 'BDBM50009563'   

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
Apelin (Homo sapiens (Human))	BDBM50009563 (CHEMBL3234455) Show SMILES [O-]C(=O)C(F)(F)F.[O-]C(=O)C(F)(F)F.[O-]C(=O)C(F)(F)F.C[NH+]1CCC(CC1)NC(=O)[C@H](Cc1cn(Cc2ccccc2)c[n+]1C)NC(=O)[C@H](CCCCNC(C)=O)NC(=O)Cc1csc(=[NH2+])n1C |r,wU:31.29,wD:49.49,(31.48,-16.96,;30.16,-16.2,;30.16,-14.67,;28.84,-16.96,;27.52,-16.2,;28.84,-18.49,;27.52,-17.72,;12.77,-24.19,;11.45,-23.42,;11.45,-21.9,;10.13,-24.19,;8.81,-23.42,;10.13,-25.71,;8.8,-24.94,;2.92,-13.35,;1.6,-12.59,;1.6,-11.06,;.28,-13.35,;-1.04,-12.59,;.28,-14.88,;-1.05,-14.11,;4.87,-11.73,;5.97,-12.84,;7.31,-12.07,;8.63,-12.84,;8.63,-14.39,;7.3,-15.16,;5.96,-14.38,;9.97,-15.16,;11.3,-14.39,;11.3,-12.85,;12.63,-15.16,;12.63,-16.7,;13.81,-17.68,;15.28,-17.23,;16.17,-18.48,;17.69,-18.76,;18.21,-20.21,;19.72,-20.47,;20.25,-21.91,;19.25,-23.09,;17.73,-22.82,;17.21,-21.37,;15.25,-19.72,;13.79,-19.22,;12.69,-20.3,;13.97,-14.39,;15.3,-15.16,;15.3,-16.7,;16.63,-14.39,;16.63,-12.85,;15.3,-12.08,;15.3,-10.54,;13.97,-9.77,;13.97,-8.22,;15.31,-7.45,;15.31,-5.91,;16.64,-8.23,;17.97,-15.16,;19.3,-14.39,;19.3,-12.85,;20.63,-15.16,;21.97,-14.39,;22.13,-12.85,;23.63,-12.53,;24.4,-13.87,;25.93,-14.03,;23.37,-15.01,;23.76,-16.49,)| Show InChI InChI=1S/C34H49N9O4S.3C2HF3O2/c1-24(44)36-15-9-8-12-29(38-31(45)19-28-22-48-34(35)42(28)4)32(46)39-30(33(47)37-26-13-16-40(2)17-14-26)18-27-21-43(23-41(27)3)20-25-10-6-5-7-11-25;3*3-2(4,5)1(6)7/h5-7,10-11,21-23,26,29-30,35H,8-9,12-20H2,1-4H3,(H3-,36,37,38,39,44,45,46,47);3*(H,6,7)/t29-,30-;;;/m0.../s1	KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
UMR7200 CNRS/Universit£ de Strasbourg Curated by ChEMBL					Assay Description Displacement of [125I]-pE13F from human apelin receptor expressed in CHO cell membranes after 1 hr by gamma counting analysis				J Med Chem 57: 2908-19 (2014) Article DOI: 10.1021/jm401789v BindingDB Entry DOI: 10.7270/Q21J9C9F
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