Reaction Details Report a problem with these data
Target
Apelin
Ligand
BDBM50009569
Substrate
n/a
Meas. Tech.
ChEMBL_1336421 (CHEMBL3242425)
Ki
1200±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:
BDBM50009569
Synonyms:
CHEMBL3234459
Type:
Small organic molecule
Emp. Form.:
C55H72N9O9S2
Mol. Mass.:
1067.345
SMILES:
CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](Cc3cn(Cc4ccccc4)c[n+]3C)C(=O)NC3CCN(C)CC3)c3ccc(cc3oc2c1)=[N+](CC)CC |r,wU:36.37,wD:28.28,(8.26,-2.71,;9.59,-3.47,;9.6,-5.01,;8.28,-5.79,;8.29,-7.33,;10.94,-5.77,;10.95,-7.32,;12.29,-8.08,;13.62,-7.3,;14.95,-8.05,;14.97,-9.59,;13.64,-10.38,;13.66,-11.92,;15,-12.67,;16.33,-11.89,;16.31,-10.35,;17.64,-9.57,;16.29,-8.81,;18.98,-10.32,;18.96,-8.78,;15.02,-14.21,;13.48,-14.22,;14.26,-15.55,;16.36,-14.96,;16.35,-16.51,;17.69,-17.28,;17.69,-18.82,;19.02,-19.59,;19.02,-21.13,;20.35,-21.9,;21.69,-21.13,;23.02,-21.9,;21.69,-19.59,;17.69,-21.9,;17.69,-23.44,;16.35,-21.13,;15.02,-21.9,;15.02,-23.44,;16.2,-24.43,;17.67,-23.97,;18.56,-25.23,;20.07,-25.5,;20.59,-26.95,;19.6,-28.12,;20.12,-29.57,;21.64,-29.84,;22.63,-28.66,;22.11,-27.21,;17.63,-26.46,;16.17,-25.97,;15.07,-27.05,;13.69,-21.13,;13.69,-19.59,;12.35,-21.9,;11.02,-21.13,;11.02,-19.6,;9.69,-18.83,;8.35,-19.59,;7.02,-18.82,;8.35,-21.13,;9.68,-21.91,;16.28,-7.26,;17.61,-8.02,;18.92,-7.24,;18.91,-5.71,;17.58,-4.96,;16.27,-5.73,;14.93,-4.97,;13.61,-5.76,;12.27,-4.99,;20.23,-4.93,;21.57,-5.68,;22.9,-4.9,;20.22,-3.39,;18.87,-2.63,)|
Structure:
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