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Target
Apelin
Ligand
BDBM50009559
Substrate
n/a
Meas. Tech.
ChEMBL_1336421 (CHEMBL3242425)
Ki
400±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:
BDBM50009559
Synonyms:
CHEMBL3234453
Type:
Small organic molecule
Emp. Form.:
C65H78F9N11O15S3
Mol. Mass.:
1520.56
SMILES:
[O-]C(=O)C(F)(F)F.[O-]C(=O)C(F)(F)F.[O-]C(=O)C(F)(F)F.CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NCCCC[C@H](NC(=O)Cc3csc(=[NH2+])n3C)C(=O)N[C@@H](Cc3cn(Cc4ccccc4)c[n+]3C)C(=O)NC3CC[NH+](C)CC3)c3ccc(cc3oc2c1)=[N+](CC)CC |r,wU:64.63,wD:49.46,(33.95,-24.02,;32.63,-23.26,;32.63,-21.73,;31.31,-24.02,;29.98,-23.26,;31.31,-25.55,;29.98,-24.78,;11.46,-28.95,;10.14,-28.18,;10.14,-26.66,;8.82,-28.95,;7.49,-28.18,;8.82,-30.47,;7.49,-29.7,;2.43,-19.75,;1.11,-18.99,;1.11,-17.47,;-.21,-19.75,;-1.53,-18.99,;-.21,-21.28,;-1.54,-20.51,;7.43,-2.06,;8.76,-2.82,;8.77,-4.36,;7.45,-5.14,;7.46,-6.68,;10.11,-5.12,;10.12,-6.67,;11.46,-7.43,;12.78,-6.65,;14.12,-7.4,;14.14,-8.94,;12.81,-9.74,;12.83,-11.27,;14.17,-12.02,;15.5,-11.24,;15.48,-9.7,;16.81,-8.92,;15.46,-8.17,;18.13,-8.13,;18.15,-9.67,;14.19,-13.56,;12.65,-13.58,;13.43,-14.9,;15.53,-14.32,;15.52,-15.86,;16.86,-16.63,;16.86,-18.17,;18.19,-18.94,;18.19,-20.48,;19.52,-21.25,;20.86,-20.48,;20.86,-18.94,;22.19,-21.25,;23.52,-20.48,;23.68,-18.95,;25.19,-18.63,;25.96,-19.96,;27.49,-20.13,;24.93,-21.11,;25.32,-22.59,;16.86,-21.25,;16.86,-22.79,;15.52,-20.48,;14.19,-21.25,;14.19,-22.79,;15.37,-23.78,;16.84,-23.32,;17.73,-24.58,;19.24,-24.86,;19.76,-26.3,;21.28,-26.56,;21.8,-28.01,;20.81,-29.19,;19.29,-28.92,;18.77,-27.47,;16.8,-25.82,;15.34,-25.32,;14.24,-26.4,;12.85,-20.48,;12.85,-18.94,;11.52,-21.25,;10.19,-20.48,;10.19,-18.94,;8.86,-18.17,;7.52,-18.94,;6.43,-17.83,;7.52,-20.48,;8.85,-21.26,;15.45,-6.61,;16.77,-7.37,;18.09,-6.6,;18.08,-5.06,;16.75,-4.31,;15.44,-5.09,;14.1,-4.33,;12.78,-5.11,;11.44,-4.34,;19.4,-4.28,;20.74,-5.03,;22.07,-4.25,;19.39,-2.74,;18.04,-1.98,)|
Structure:
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