Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Apelin' and Ligand = 'BDBM50009569'   

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))	BDBM50009569 (CHEMBL3234459) Show SMILES CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](Cc3cn(Cc4ccccc4)c[n+]3C)C(=O)NC3CCN(C)CC3)c3ccc(cc3oc2c1)=[N+](CC)CC |r,wU:36.37,wD:28.28,(8.26,-2.71,;9.59,-3.47,;9.6,-5.01,;8.28,-5.79,;8.29,-7.33,;10.94,-5.77,;10.95,-7.32,;12.29,-8.08,;13.62,-7.3,;14.95,-8.05,;14.97,-9.59,;13.64,-10.38,;13.66,-11.92,;15,-12.67,;16.33,-11.89,;16.31,-10.35,;17.64,-9.57,;16.29,-8.81,;18.98,-10.32,;18.96,-8.78,;15.02,-14.21,;13.48,-14.22,;14.26,-15.55,;16.36,-14.96,;16.35,-16.51,;17.69,-17.28,;17.69,-18.82,;19.02,-19.59,;19.02,-21.13,;20.35,-21.9,;21.69,-21.13,;23.02,-21.9,;21.69,-19.59,;17.69,-21.9,;17.69,-23.44,;16.35,-21.13,;15.02,-21.9,;15.02,-23.44,;16.2,-24.43,;17.67,-23.97,;18.56,-25.23,;20.07,-25.5,;20.59,-26.95,;19.6,-28.12,;20.12,-29.57,;21.64,-29.84,;22.63,-28.66,;22.11,-27.21,;17.63,-26.46,;16.17,-25.97,;15.07,-27.05,;13.69,-21.13,;13.69,-19.59,;12.35,-21.9,;11.02,-21.13,;11.02,-19.6,;9.69,-18.83,;8.35,-19.59,;7.02,-18.82,;8.35,-21.13,;9.68,-21.91,;16.28,-7.26,;17.61,-8.02,;18.92,-7.24,;18.91,-5.71,;17.58,-4.96,;16.27,-5.73,;14.93,-4.97,;13.61,-5.76,;12.27,-4.99,;20.23,-4.93,;21.57,-5.68,;22.9,-4.9,;20.22,-3.39,;18.87,-2.63,)| Show InChI InChI=1S/C55H71N9O9S2/c1-8-63(9-2)41-20-23-45-50(32-41)73-51-33-42(64(10-3)11-4)21-24-46(51)53(45)47-25-22-44(34-52(47)75(70,71)72)74(68,69)56-28-16-15-19-48(57-38(5)65)54(66)59-49(55(67)58-40-26-29-60(6)30-27-40)31-43-36-62(37-61(43)7)35-39-17-13-12-14-18-39/h12-14,17-18,20-25,32-34,36-37,40,48-49,56H,8-11,15-16,19,26-31,35H2,1-7H3,(H2-2,57,58,59,65,66,67,70,71,72)/p+1/t48-,49-/m0/s1	KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	1.20E+3	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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