Reaction Details Report a problem with these data
Target
Apelin
Ligand
BDBM50009571
Substrate
n/a
Meas. Tech.
ChEMBL_1336421 (CHEMBL3242425)
Ki
180±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:
BDBM50009571
Synonyms:
CHEMBL3234461
Type:
Small organic molecule
Emp. Form.:
C60H78N11O9S3
Mol. Mass.:
1193.524
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)NCC3CCN(C)CC3)c3ccc(cc3oc2c1)=[N+](CC)CC |r,wU:43.45,wD:28.28,(9.2,-3.27,;10.53,-4.03,;10.54,-5.57,;9.22,-6.35,;9.22,-7.89,;11.87,-6.33,;11.88,-7.88,;13.22,-8.64,;14.55,-7.86,;15.88,-8.61,;15.9,-10.15,;14.57,-10.94,;14.59,-12.48,;15.92,-13.23,;17.25,-12.45,;17.24,-10.91,;18.57,-10.13,;17.22,-9.38,;19.91,-10.89,;19.89,-9.35,;15.94,-14.77,;14.4,-14.78,;15.18,-16.11,;17.28,-15.53,;17.28,-17.08,;18.61,-17.85,;18.61,-19.39,;19.95,-20.16,;19.95,-21.7,;21.28,-22.47,;22.61,-21.7,;22.61,-20.16,;23.95,-22.47,;25.28,-21.7,;25.44,-20.17,;26.95,-19.85,;27.72,-21.18,;29.25,-21.34,;26.68,-22.33,;27.07,-23.81,;18.61,-22.47,;18.61,-24.01,;17.28,-21.7,;15.94,-22.47,;15.94,-24.01,;17.12,-25,;18.6,-24.54,;19.48,-25.8,;21,-26.07,;21.52,-27.52,;20.52,-28.69,;21.05,-30.14,;22.56,-30.41,;23.56,-29.22,;23.03,-27.78,;18.56,-27.03,;17.1,-26.53,;16,-27.62,;14.61,-21.7,;14.61,-20.16,;13.28,-22.47,;11.94,-21.7,;10.61,-22.47,;9.28,-21.71,;7.95,-22.47,;7.94,-24.01,;6.61,-24.78,;9.28,-24.79,;10.62,-24.02,;17.21,-7.83,;18.53,-8.58,;19.85,-7.81,;19.84,-6.28,;18.51,-5.53,;17.2,-6.3,;15.87,-5.53,;14.54,-6.32,;13.2,-5.55,;21.17,-5.49,;22.51,-6.25,;23.83,-5.47,;21.15,-3.95,;19.81,-3.2,)|
Structure:
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