Reaction Details Report a problem with these data
Target
Apelin
Ligand
BDBM50009574
Substrate
n/a
Meas. Tech.
ChEMBL_1336421 (CHEMBL3242425)
Ki
850±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:
BDBM50009574
Synonyms:
CHEMBL3234464
Type:
Small organic molecule
Emp. Form.:
C58H74N11O9S3
Mol. Mass.:
1165.471
SMILES:
CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NCCCC[C@H](NC(=O)Cc3csc(=N)[nH]3)C(=O)N[C@@H](Cc3cn(Cc4ccccc4)c[n+]3C)C(=O)NC3CCN(C)CC3)c3ccc(cc3oc2c1)=[N+](CC)CC |r,wU:42.44,wD:28.28,(4.19,-11.76,;4.19,-10.23,;5.51,-9.44,;5.5,-7.9,;4.16,-7.14,;6.84,-10.2,;6.85,-11.75,;8.19,-12.51,;9.51,-11.74,;10.85,-12.49,;10.87,-14.03,;9.54,-14.82,;9.56,-16.36,;10.89,-17.11,;12.22,-16.33,;12.21,-14.79,;13.53,-14.01,;12.18,-13.25,;14.88,-14.76,;14.86,-13.22,;10.9,-18.65,;10.15,-19.99,;9.36,-18.66,;12.25,-19.41,;12.25,-20.96,;13.58,-21.73,;13.58,-23.27,;14.91,-24.04,;14.91,-25.58,;16.25,-26.35,;17.58,-25.58,;17.58,-24.04,;18.91,-26.35,;20.25,-25.58,;20.41,-24.04,;21.91,-23.72,;22.68,-25.06,;24.21,-25.22,;21.65,-26.2,;13.58,-26.35,;13.58,-27.89,;12.25,-25.58,;10.91,-26.35,;10.91,-27.89,;12.09,-28.87,;13.56,-28.42,;14.45,-29.68,;15.97,-29.95,;16.49,-31.4,;15.49,-32.56,;16.01,-34.01,;17.53,-34.29,;18.52,-33.1,;18,-31.66,;13.52,-30.91,;12.07,-30.41,;10.98,-31.5,;9.58,-25.58,;9.58,-24.04,;8.24,-26.35,;6.91,-25.58,;5.58,-26.35,;4.24,-25.57,;4.25,-24.03,;2.92,-23.25,;5.58,-23.26,;6.91,-24.03,;12.18,-11.7,;13.5,-12.46,;14.82,-11.69,;14.81,-10.15,;13.48,-9.4,;12.17,-10.17,;10.83,-9.41,;9.51,-10.19,;8.17,-9.43,;16.13,-9.37,;16.12,-7.83,;14.78,-7.07,;17.47,-10.13,;18.8,-9.34,)|
Structure:
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