BDBM50009572 CHEMBL3234462

SMILES: [O-]C(=O)C(F)(F)F.[O-]C(=O)C(F)(F)F.[O-]C(=O)C(F)(F)F.CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NCCCC[C@H](NC(=O)Cc3csc(=[NH2+])n3C)C(=O)N[C@@H](Cc3cn(Cc4ccccc4)c[n+]3C)C(=O)NC3CC[NH+](Cc4ccccc4)CC3)c3ccc(cc3oc2c1)=[N+](CC)CC

InChI Key: InChIKey=AHTOMUMOXQTHCH-NARBMPSYSA-N

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 = 50009572   

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))	BDBM50009572 (CHEMBL3234462) Show SMILES [O-]C(=O)C(F)(F)F.[O-]C(=O)C(F)(F)F.[O-]C(=O)C(F)(F)F.CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NCCCC[C@H](NC(=O)Cc3csc(=[NH2+])n3C)C(=O)N[C@@H](Cc3cn(Cc4ccccc4)c[n+]3C)C(=O)NC3CC[NH+](Cc4ccccc4)CC3)c3ccc(cc3oc2c1)=[N+](CC)CC |r,wU:64.63,wD:49.46,(34.61,-22.71,;33.29,-21.95,;33.29,-20.42,;31.97,-22.71,;30.65,-21.95,;31.97,-24.24,;30.64,-23.47,;11.95,-31.74,;10.63,-30.98,;10.63,-29.45,;9.31,-31.74,;7.99,-30.98,;9.31,-33.27,;7.98,-32.5,;.3,-22.06,;-1.03,-21.29,;-1.03,-19.77,;-2.35,-22.06,;-3.67,-21.29,;-2.35,-23.58,;-3.67,-22.81,;7.11,-8.88,;7.11,-7.34,;8.43,-6.56,;8.42,-5.02,;7.08,-4.25,;9.76,-7.31,;9.77,-8.87,;11.11,-9.63,;12.43,-8.85,;13.77,-9.6,;13.79,-11.14,;12.46,-11.93,;12.48,-13.47,;13.81,-14.22,;15.14,-13.44,;15.13,-11.9,;16.46,-11.12,;15.1,-10.37,;17.8,-11.87,;17.78,-10.33,;13.83,-15.76,;12.29,-15.77,;13.07,-17.1,;15.17,-16.52,;15.17,-18.07,;16.5,-18.84,;16.5,-20.38,;17.84,-21.15,;17.84,-22.69,;19.17,-23.46,;20.5,-22.69,;20.5,-21.15,;21.84,-23.46,;23.17,-22.69,;23.33,-21.16,;24.84,-20.84,;25.61,-22.17,;27.14,-22.33,;24.58,-23.32,;24.96,-24.8,;16.5,-23.46,;16.5,-25,;15.17,-22.69,;13.83,-23.46,;13.83,-25,;15.01,-25.99,;16.48,-25.53,;17.37,-26.79,;18.89,-27.06,;19.41,-28.51,;20.92,-28.77,;21.45,-30.22,;20.45,-31.4,;18.93,-31.13,;18.41,-29.68,;16.45,-28.02,;14.99,-27.52,;13.9,-28.61,;12.5,-22.69,;12.5,-21.15,;11.17,-23.46,;9.83,-22.69,;9.83,-21.15,;8.51,-20.38,;7.17,-21.14,;5.85,-20.37,;5.85,-18.85,;7.18,-18.09,;7.19,-16.57,;5.87,-15.8,;4.54,-16.57,;4.54,-18.09,;7.16,-22.68,;8.5,-23.46,;15.1,-8.81,;16.42,-9.57,;17.74,-8.8,;17.73,-7.26,;16.4,-6.52,;15.09,-7.29,;13.75,-6.52,;12.43,-7.3,;11.09,-6.54,;19.06,-6.48,;20.4,-7.24,;21.72,-6.46,;19.04,-4.94,;17.7,-4.18,)| Show InChI InChI=1S/C65H79N11O9S3.3C2HF3O2/c1-7-75(8-2)48-24-27-53-58(36-48)85-59-37-49(76(9-3)10-4)25-28-54(59)62(53)55-29-26-52(39-60(55)88(82,83)84)87(80,81)67-32-18-17-23-56(69-61(77)38-51-43-86-65(66)72(51)6)63(78)70-57(35-50-42-74(44-71(50)5)41-46-21-15-12-16-22-46)64(79)68-47-30-33-73(34-31-47)40-45-19-13-11-14-20-45;3*3-2(4,5)1(6)7/h11-16,19-22,24-29,36-37,39,42-44,47,56-57,66-67H,7-10,17-18,23,30-35,38,40-41H2,1-6H3,(H2-2,68,69,70,77,78,79,82,83,84);3*(H,6,7)/t56-,57-;;;/m0.../s1	KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	270	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