BDBM50009578 CHEMBL3234449

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[N+](C)(C)CC3)c3ccc(cc3oc2c1)=[N+](CC)CC

InChI Key: InChIKey=WBBOIFYOAYRKBH-NTGUUYCISA-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 = 50009578   

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))	BDBM50009578 (CHEMBL3234449) 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[N+](C)(C)CC3)c3ccc(cc3oc2c1)=[N+](CC)CC |r,wU:59.61,wD:44.44,(40.86,3.44,;40.86,1.9,;39.52,1.14,;38.19,1.92,;36.85,1.14,;39.51,-.4,;38.17,-1.17,;38.17,-2.71,;39.49,-3.49,;39.5,-5.02,;38.16,-5.79,;36.82,-5.02,;35.49,-5.8,;35.5,-7.33,;36.83,-8.1,;38.16,-7.33,;39.5,-8.1,;39.49,-6.56,;39.5,-9.64,;40.83,-8.87,;34.16,-8.1,;33.39,-6.76,;32.62,-8.1,;34.16,-9.64,;32.83,-10.41,;31.5,-9.64,;30.16,-10.41,;28.83,-9.64,;27.5,-10.41,;26.16,-9.64,;24.83,-10.41,;23.5,-9.64,;22.16,-10.41,;20.83,-9.64,;19.49,-10.41,;18.16,-9.64,;16.83,-10.41,;15.49,-9.64,;15.49,-8.1,;14.16,-10.41,;14.16,-11.95,;15.49,-12.72,;15.49,-14.26,;16.83,-15.03,;16.83,-16.57,;18.16,-17.34,;19.49,-16.57,;19.49,-15.03,;20.83,-17.34,;22.16,-16.57,;22.32,-15.03,;23.83,-14.71,;24.6,-16.05,;26.13,-16.21,;23.57,-17.19,;23.55,-18.73,;15.49,-17.34,;15.49,-18.88,;14.16,-16.57,;12.83,-17.34,;12.83,-18.88,;14,-19.86,;15.48,-19.41,;16.36,-20.67,;17.88,-20.94,;18.4,-22.39,;17.41,-23.55,;17.93,-25,;19.44,-25.28,;20.44,-24.09,;19.91,-22.65,;15.44,-21.9,;13.98,-21.4,;11.49,-16.57,;11.49,-15.03,;10.16,-17.34,;8.82,-16.57,;8.82,-15.02,;7.5,-14.25,;6.16,-15.02,;5.06,-13.91,;4.82,-15.77,;6.16,-16.56,;7.49,-17.34,;40.84,-5.79,;40.83,-7.31,;42.15,-8.08,;43.48,-7.32,;43.48,-5.79,;42.16,-5.03,;42.17,-3.49,;40.84,-2.72,;40.85,-1.18,;44.81,-8.09,;44.81,-9.62,;46.15,-10.39,;46.15,-7.31,;46.15,-5.77,)| Show InChI InChI=1S/C72H101N13O10S3/c1-8-83(9-2)55-30-33-59-64(44-55)95-65-45-56(84(10-3)11-4)31-34-60(65)68(59)61-35-32-58(47-66(61)98(92,93)94)97(90,91)77-40-25-19-17-15-13-12-14-16-18-24-38-74-72(89)75-39-26-23-29-62(79-67(86)46-57-50-96-71(73)81(57)5)69(87)80-63(70(88)78-53-36-41-85(6,7)42-37-53)43-54-49-82(51-76-54)48-52-27-21-20-22-28-52/h20-22,27-28,30-35,44-45,47,49-51,53,62-63,73,77H,8-19,23-26,29,36-43,46,48H2,1-7H3,(H4-2,74,75,78,79,80,86,87,88,89,92,93,94)/p+2/t62-,63-/m0/s1	KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.00E+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