Reaction Details
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Apelin
Ligand
BDBM50009566
Substrate
n/a
Meas. Tech.
ChEMBL_1336421 (CHEMBL3242425)
Ki
970±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 More Info.:
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:
BDBM50009566
Synonyms:
CHEMBL3234457
Type:
Small organic molecule
Emp. Form.:
C56H70N11O10S3
Mol. Mass.:
1153.417
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)N[C@@H](C)C(N)=O)c3ccc(cc3oc2c1)=[N+](CC)CC |r,wU:43.45,wD:28.28,61.65,(6.86,-1.26,;8.19,-2.02,;8.2,-3.56,;6.88,-4.34,;6.89,-5.88,;9.54,-4.32,;9.55,-5.87,;10.89,-6.63,;12.22,-5.85,;13.55,-6.6,;13.57,-8.14,;12.24,-8.93,;12.26,-10.47,;13.6,-11.21,;14.93,-10.43,;14.91,-8.9,;16.24,-8.11,;14.89,-7.36,;17.58,-8.86,;17.56,-7.32,;13.62,-12.75,;12.08,-12.77,;12.86,-14.1,;14.96,-13.51,;14.95,-15.06,;16.29,-15.83,;16.29,-17.37,;17.62,-18.14,;17.62,-19.68,;18.95,-20.45,;20.29,-19.68,;20.29,-18.14,;21.62,-20.45,;22.95,-19.68,;23.11,-18.15,;24.62,-17.82,;25.39,-19.16,;26.92,-19.32,;24.36,-20.3,;24.75,-21.79,;16.29,-20.45,;16.29,-21.99,;14.95,-19.68,;13.62,-20.45,;13.62,-21.99,;14.8,-22.98,;16.27,-22.52,;17.16,-23.78,;18.67,-24.05,;19.19,-25.5,;18.2,-26.67,;18.72,-28.11,;20.24,-28.39,;21.23,-27.2,;20.71,-25.76,;16.23,-25.01,;14.77,-24.51,;13.67,-25.6,;12.29,-19.68,;12.29,-18.14,;10.95,-20.45,;9.62,-19.68,;9.62,-18.14,;8.28,-20.45,;6.95,-19.68,;8.28,-21.99,;14.88,-5.81,;16.21,-6.56,;17.52,-5.79,;17.51,-4.26,;16.18,-3.51,;14.87,-4.28,;13.53,-3.52,;12.21,-4.3,;10.87,-3.54,;18.83,-3.47,;20.17,-4.23,;21.5,-3.44,;18.82,-1.93,;17.47,-1.18,)|
Structure:
