Reaction Details Report a problem with these data
Target
Apelin
Ligand
BDBM50009570
Substrate
n/a
Meas. Tech.
ChEMBL_1336421 (CHEMBL3242425)
Ki
980±n/a nM
Citation
 Margathe, JF; Iturrioz, X; Alvear-Perez, R; Marsol, C; Riché, S; Chabane, H; Tounsi, N; Kuhry, M; Heissler, D; Hibert, M; Llorens-Cortes, C; Bonnet, D Structure-activity relationship studies toward the discovery of selective apelin receptor agonists. J Med Chem 57:2908-19 (2014) [PubMed]  Article 
Target
Name:
Apelin
Synonyms:
APEL | APEL_HUMAN | APJ endogenous ligand | APLN | Apelin-13 | Apelin-28 | Apelin-31 | Apelin-36
Type:
PROTEIN
Mol. Mass.:
8579.06
Organism:
Homo sapiens (Human)
Description:
ChEMBL_108275
Residue:
77
Sequence:
MNLRLCVQALLLLWLSLTAVCGGSLMPLPDGNGLEDGNVRHLVQPRGSRNGPGPWQGGRRKFRRQRPRLSHKGPMPF
  
Inhibitor
Name:
BDBM50009570
Synonyms:
CHEMBL3234460
Type:
Small organic molecule
Emp. Form.:
C58H73N10O10S3
Mol. Mass.:
1166.456
SMILES:
CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NCCCC[C@H](NC(=O)Cc3csc(=N)n3C)C(=O)N[C@@H](Cc3cn(Cc4ccccc4)c[n+]3C)C(=O)NC3CCOCC3)c3ccc(cc3oc2c1)=[N+](CC)CC |r,wU:43.45,wD:28.28,(13.43,-5.41,;13.42,-3.87,;14.74,-3.09,;14.74,-1.55,;13.4,-.79,;16.07,-3.85,;16.08,-5.4,;17.42,-6.16,;18.75,-5.38,;20.09,-6.13,;20.1,-7.67,;18.77,-8.46,;18.79,-10,;20.13,-10.75,;21.46,-9.97,;21.45,-8.43,;22.77,-7.65,;21.42,-6.9,;24.1,-6.87,;24.11,-8.41,;20.14,-12.29,;19.38,-13.63,;18.6,-12.3,;21.49,-13.05,;21.48,-14.6,;22.82,-15.37,;22.82,-16.91,;24.15,-17.68,;24.15,-19.22,;25.48,-19.99,;26.82,-19.22,;26.82,-17.68,;28.15,-19.99,;29.48,-19.22,;29.64,-17.69,;31.15,-17.37,;31.92,-18.7,;33.45,-18.86,;30.89,-19.85,;31.28,-21.33,;22.82,-19.99,;22.82,-21.53,;21.48,-19.22,;20.15,-19.99,;20.15,-21.53,;21.33,-22.52,;22.8,-22.06,;23.69,-23.32,;25.2,-23.59,;25.72,-25.04,;24.73,-26.21,;25.25,-27.66,;26.77,-27.93,;27.76,-26.74,;27.24,-25.3,;22.76,-24.55,;21.3,-24.05,;20.2,-25.14,;18.82,-19.22,;18.82,-17.68,;17.48,-19.99,;16.15,-19.22,;16.15,-17.68,;14.82,-16.91,;13.48,-17.67,;13.48,-19.21,;14.81,-19.99,;21.41,-5.35,;22.74,-6.1,;24.06,-5.33,;24.04,-3.8,;22.72,-3.05,;21.41,-3.82,;20.07,-3.05,;18.75,-3.84,;17.41,-3.07,;25.37,-3.01,;26.71,-3.77,;28.04,-2.99,;25.36,-1.47,;24.01,-.72,)|
Structure:
Search PDB for entries with ligand similarity: