BDBM50009577 CHEMBL3234450

SMILES: CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NCCCCCCCCCCCCNC(=O)NCCCC[C@H](NC(=O)Cc3csc(=N)n3C)C(=O)N[C@@H](Cc3cn(Cc4ccccc4)c[nH+]3)C(=O)NC3CC[NH+](C)CC3)c3ccc(cc3oc2c1)=[N+](CC)CC

InChI Key: InChIKey=UGDSSONXTKPDRJ-TVHLTLAGSA-P

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 = 50009577   

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))	BDBM50009577 (CHEMBL3234450) Show SMILES CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NCCCCCCCCCCCCNC(=O)NCCCC[C@H](NC(=O)Cc3csc(=N)n3C)C(=O)N[C@@H](Cc3cn(Cc4ccccc4)c[nH+]3)C(=O)NC3CC[NH+](C)CC3)c3ccc(cc3oc2c1)=[N+](CC)CC |r,wU:59.61,wD:44.44,(37.93,-2.84,;39.27,-2.07,;40.6,-2.85,;41.94,-2.09,;41.94,-.54,;40.59,-4.38,;39.25,-5.15,;39.24,-6.69,;40.57,-7.47,;40.57,-9,;39.24,-9.77,;37.9,-9,;36.57,-9.78,;36.58,-11.31,;37.91,-12.08,;39.24,-11.31,;40.57,-12.09,;40.57,-10.54,;40.58,-13.63,;41.91,-12.85,;35.24,-12.08,;34.47,-10.74,;33.7,-12.08,;35.24,-13.62,;33.91,-14.39,;32.57,-13.62,;31.24,-14.39,;29.91,-13.62,;28.57,-14.39,;27.24,-13.62,;25.91,-14.39,;24.57,-13.62,;23.24,-14.39,;21.91,-13.62,;20.57,-14.39,;19.24,-13.62,;17.9,-14.39,;16.57,-13.62,;16.57,-12.08,;15.24,-14.39,;15.24,-15.93,;16.57,-16.7,;16.57,-18.24,;17.9,-19.01,;17.9,-20.55,;19.24,-21.32,;20.57,-20.55,;20.57,-19.01,;21.91,-21.32,;23.24,-20.55,;23.4,-19.02,;24.9,-18.7,;25.67,-20.03,;27.21,-20.19,;24.64,-21.17,;24.63,-22.71,;16.57,-21.32,;16.57,-22.86,;15.24,-20.55,;13.9,-21.32,;13.9,-22.86,;15.08,-23.85,;16.55,-23.39,;17.44,-24.65,;18.96,-24.92,;19.48,-26.37,;18.48,-27.54,;19,-28.98,;20.52,-29.26,;21.52,-28.07,;20.99,-26.63,;16.52,-25.88,;15.06,-25.38,;12.57,-20.55,;12.57,-19.01,;11.24,-21.32,;9.9,-20.55,;8.57,-21.32,;7.23,-20.54,;7.24,-19,;6.14,-17.9,;8.58,-18.24,;9.9,-19.01,;41.91,-9.77,;41.91,-11.29,;43.23,-12.06,;44.56,-11.3,;44.56,-9.77,;43.24,-9.01,;43.25,-7.47,;41.92,-6.7,;41.93,-5.16,;45.89,-12.07,;47.22,-11.3,;47.22,-9.76,;45.89,-13.61,;47.22,-14.38,)| Show InChI InChI=1S/C71H99N13O10S3/c1-7-83(8-2)54-29-32-58-63(43-54)94-64-44-55(84(9-3)10-4)30-33-59(64)67(58)60-34-31-57(46-65(60)97(91,92)93)96(89,90)76-39-24-18-16-14-12-11-13-15-17-23-37-73-71(88)74-38-25-22-28-61(78-66(85)45-56-49-95-70(72)81(56)6)68(86)79-62(69(87)77-52-35-40-80(5)41-36-52)42-53-48-82(50-75-53)47-51-26-20-19-21-27-51/h19-21,26-27,29-34,43-44,46,48-50,52,61-62,72,76H,7-18,22-25,28,35-42,45,47H2,1-6H3,(H5-,73,74,77,78,79,85,86,87,88,91,92,93)/p+2/t61-,62-/m0/s1	KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	1.50E+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
					More data for this Ligand-Target Pair