Reaction Details Report a problem with these data
Target
Apelin
Ligand
BDBM50009564
Substrate
n/a
Meas. Tech.
ChEMBL_1336421 (CHEMBL3242425)
Ki
>100000±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:
BDBM50009564
Synonyms:
CHEMBL3234456
Type:
Small organic molecule
Emp. Form.:
C63H85N12O9S3
Mol. Mass.:
1250.618
SMILES:
CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NCCCCNCCCC[C@H](NC(=O)Cc3csc(=N)n3C)C(=O)N[C@@H](Cc3cn(Cc4ccccc4)c[n+]3C)C(=O)NC3CCN(C)CC3)c3ccc(cc3oc2c1)=[N+](CC)CC |r,wU:48.50,wD:33.33,(20.47,-.85,;20.48,-2.39,;19.16,-3.17,;17.82,-2.42,;16.49,-3.19,;19.17,-4.7,;17.83,-5.49,;17.84,-7.02,;19.18,-7.78,;19.2,-9.32,;17.88,-10.1,;16.53,-9.35,;15.21,-10.14,;15.23,-11.67,;16.57,-12.43,;17.89,-11.65,;19.24,-12.4,;19.21,-10.85,;19.26,-13.94,;20.58,-13.15,;13.9,-12.45,;13.12,-11.13,;12.36,-12.47,;13.92,-13.99,;12.58,-14.76,;12.58,-16.3,;11.25,-17.07,;11.25,-18.61,;9.91,-19.38,;9.91,-20.92,;11.25,-21.69,;11.25,-23.23,;12.58,-24,;12.58,-25.54,;13.91,-26.31,;15.25,-25.54,;15.25,-24,;16.58,-26.31,;17.91,-25.54,;18.07,-24.01,;19.58,-23.69,;20.35,-25.02,;21.88,-25.18,;19.32,-26.17,;19.71,-27.65,;11.25,-26.31,;11.25,-27.85,;9.91,-25.54,;8.58,-26.31,;8.58,-27.85,;9.76,-28.84,;11.23,-28.38,;12.12,-29.64,;13.63,-29.91,;14.15,-31.36,;13.16,-32.53,;13.68,-33.98,;15.2,-34.25,;16.19,-33.07,;15.67,-31.62,;11.19,-30.87,;9.73,-30.38,;8.63,-31.46,;7.25,-25.54,;7.25,-24,;5.91,-26.31,;4.58,-25.54,;4.58,-24,;3.25,-23.23,;1.91,-23.99,;.82,-22.89,;1.91,-25.54,;3.24,-26.31,;20.55,-10.07,;20.56,-11.59,;21.89,-12.35,;23.21,-11.57,;23.19,-10.05,;21.87,-9.3,;21.86,-7.76,;20.52,-7.01,;20.51,-5.46,;24.55,-12.32,;24.57,-13.86,;25.91,-14.62,;25.88,-11.54,;25.86,-10,)|
Structure:
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