Reaction Details Report a problem with these data
Target
Apelin
Ligand
BDBM50009560
Substrate
n/a
Meas. Tech.
ChEMBL_1336421 (CHEMBL3242425)
Ki
89±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:
BDBM50009560
Synonyms:
CHEMBL3234454
Type:
Small organic molecule
Emp. Form.:
C65H80F9N11O14S3
Mol. Mass.:
1506.577
SMILES:
[O-]C(=O)C(F)(F)F.[O-]C(=O)C(F)(F)F.[O-]C(=O)C(F)(F)F.CCN(CC)c1ccc(cc1)C(=C1C=CC(C=C1)=[N+](CC)CC)c1ccc(cc1S([O-])(=O)=O)S(=O)(=O)NCCCC[C@H](NC(=O)Cc1csc(=[NH2+])n1C)C(=O)N[C@@H](Cc1cn(Cc2ccccc2)c[n+]1C)C(=O)NC1CC[NH+](C)CC1 |r,wU:77.78,wD:62.61,c:32,35,(42.23,-24.66,;40.91,-23.9,;40.91,-22.37,;39.59,-24.66,;38.27,-23.9,;39.59,-26.19,;38.26,-25.42,;20.73,-28.11,;19.41,-27.35,;19.41,-25.82,;18.09,-28.11,;16.76,-28.86,;18.09,-29.63,;16.76,-27.35,;12.36,-19.74,;11.03,-18.97,;11.03,-17.45,;9.71,-19.74,;9.71,-21.26,;8.39,-20.49,;8.39,-18.97,;16.42,-2.4,;17.75,-3.16,;17.76,-4.7,;16.44,-5.48,;16.45,-7.02,;19.1,-5.46,;20.43,-4.68,;21.77,-5.44,;21.78,-6.99,;20.45,-7.77,;19.11,-7.01,;23.11,-7.74,;24.44,-6.95,;25.77,-7.7,;27.08,-6.93,;27.07,-5.4,;25.74,-4.65,;24.43,-5.42,;28.39,-4.61,;29.73,-5.37,;31.06,-4.58,;28.38,-3.07,;27.03,-2.32,;23.13,-9.28,;21.8,-10.07,;21.82,-11.61,;23.16,-12.36,;24.49,-11.58,;24.47,-10.04,;25.8,-9.25,;24.45,-8.5,;27.12,-8.47,;27.14,-10.01,;23.18,-13.9,;22.42,-15.24,;21.64,-13.91,;24.52,-14.65,;24.51,-16.2,;25.85,-16.97,;25.85,-18.51,;27.18,-19.28,;27.18,-20.82,;28.51,-21.59,;29.85,-20.82,;29.85,-19.28,;31.18,-21.59,;32.51,-20.82,;32.67,-19.29,;34.18,-18.97,;34.95,-20.3,;36.48,-20.46,;33.92,-21.44,;34.31,-22.93,;25.85,-21.59,;25.85,-23.13,;24.51,-20.82,;23.18,-21.59,;23.18,-23.13,;24.36,-24.12,;25.83,-23.66,;26.72,-24.92,;28.23,-25.19,;28.76,-26.64,;27.76,-27.81,;28.28,-29.26,;29.8,-29.53,;30.79,-28.34,;30.27,-26.9,;25.79,-26.15,;24.33,-25.65,;23.23,-26.74,;21.85,-20.82,;21.85,-19.28,;20.51,-21.59,;19.18,-20.82,;17.84,-21.59,;16.51,-20.81,;16.51,-19.27,;15.42,-18.17,;17.85,-18.51,;19.18,-19.28,)|
Structure:
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