BDBM50009564 CHEMBL3234456

SMILES: CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NCCCCNCCCC[C@H](NC(=O)Cc3csc(=N)n3C)C(=O)N[C@@H](Cc3cn(Cc4ccccc4)c[n+]3C)C(=O)NC3CCN(C)CC3)c3ccc(cc3oc2c1)=[N+](CC)CC

InChI Key: InChIKey=REXLKLUHUFLTNJ-XFSNFYKNSA-O

Data: 1 KI

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50009564   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Apelin (Homo sapiens (Human))	BDBM50009564 (CHEMBL3234456) Show SMILES CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NCCCCNCCCC[C@H](NC(=O)Cc3csc(=N)n3C)C(=O)N[C@@H](Cc3cn(Cc4ccccc4)c[n+]3C)C(=O)NC3CCN(C)CC3)c3ccc(cc3oc2c1)=[N+](CC)CC |r,wU:48.50,wD:33.33,(20.47,-.85,;20.48,-2.39,;19.16,-3.17,;17.82,-2.42,;16.49,-3.19,;19.17,-4.7,;17.83,-5.49,;17.84,-7.02,;19.18,-7.78,;19.2,-9.32,;17.88,-10.1,;16.53,-9.35,;15.21,-10.14,;15.23,-11.67,;16.57,-12.43,;17.89,-11.65,;19.24,-12.4,;19.21,-10.85,;19.26,-13.94,;20.58,-13.15,;13.9,-12.45,;13.12,-11.13,;12.36,-12.47,;13.92,-13.99,;12.58,-14.76,;12.58,-16.3,;11.25,-17.07,;11.25,-18.61,;9.91,-19.38,;9.91,-20.92,;11.25,-21.69,;11.25,-23.23,;12.58,-24,;12.58,-25.54,;13.91,-26.31,;15.25,-25.54,;15.25,-24,;16.58,-26.31,;17.91,-25.54,;18.07,-24.01,;19.58,-23.69,;20.35,-25.02,;21.88,-25.18,;19.32,-26.17,;19.71,-27.65,;11.25,-26.31,;11.25,-27.85,;9.91,-25.54,;8.58,-26.31,;8.58,-27.85,;9.76,-28.84,;11.23,-28.38,;12.12,-29.64,;13.63,-29.91,;14.15,-31.36,;13.16,-32.53,;13.68,-33.98,;15.2,-34.25,;16.19,-33.07,;15.67,-31.62,;11.19,-30.87,;9.73,-30.38,;8.63,-31.46,;7.25,-25.54,;7.25,-24,;5.91,-26.31,;4.58,-25.54,;4.58,-24,;3.25,-23.23,;1.91,-23.99,;.82,-22.89,;1.91,-25.54,;3.24,-26.31,;20.55,-10.07,;20.56,-11.59,;21.89,-12.35,;23.21,-11.57,;23.19,-10.05,;21.87,-9.3,;21.86,-7.76,;20.52,-7.01,;20.51,-5.46,;24.55,-12.32,;24.57,-13.86,;25.91,-14.62,;25.88,-11.54,;25.86,-10,)| Show InChI InChI=1S/C63H84N12O9S3/c1-8-74(9-2)46-22-25-51-56(36-46)84-57-37-47(75(10-3)11-4)23-26-52(57)60(51)53-27-24-50(39-58(53)87(81,82)83)86(79,80)66-32-18-17-31-65-30-16-15-21-54(68-59(76)38-49-42-85-63(64)72(49)7)61(77)69-55(62(78)67-45-28-33-70(5)34-29-45)35-48-41-73(43-71(48)6)40-44-19-13-12-14-20-44/h12-14,19-20,22-27,36-37,39,41-43,45,54-55,64-66H,8-11,15-18,21,28-35,38,40H2,1-7H3,(H2-2,67,68,69,76,77,78,81,82,83)/p+1/t54-,55-/m0/s1	KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents 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
					More data for this Ligand-Target Pair