Reaction Details Report a problem with these data
Target
Apelin
Ligand
BDBM50009580
Substrate
n/a
Meas. Tech.
ChEMBL_1336421 (CHEMBL3242425)
Ki
430±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:
BDBM50009580
Synonyms:
CHEMBL3234445
Type:
Small organic molecule
Emp. Form.:
C78H104F9N13O16S3
Mol. Mass.:
1746.918
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)NCCCCCCCCCCCCNC(=O)NCCCC[C@H](NC(=O)CC3=CSC(=N)[NH+]3C)C(=O)N[C@@H](Cc3cn(Cc4ccccc4)c[n+]3C)C(=O)NC3CC[NH+](C)CC3)c3ccc(cc3oc2c1)=[N+](CC)CC |r,wU:80.79,wD:65.62,t:68,(33.64,-25.26,;32.31,-24.49,;32.31,-22.95,;30.98,-25.26,;29.64,-26.02,;29.64,-24.49,;30.98,-26.8,;11.91,-29.51,;10.58,-28.74,;10.58,-27.2,;9.24,-29.51,;7.91,-30.27,;9.24,-31.05,;7.91,-28.74,;3.88,-19.12,;2.55,-18.35,;2.55,-16.81,;1.21,-19.12,;-.14,-19.88,;-.13,-18.35,;1.21,-20.66,;38.6,-3.65,;39.94,-2.88,;41.27,-3.66,;42.61,-2.89,;42.61,-1.35,;41.26,-5.19,;39.92,-5.96,;39.91,-7.5,;41.24,-8.27,;41.25,-9.81,;39.91,-10.58,;38.57,-9.81,;37.24,-10.58,;37.25,-12.12,;38.58,-12.89,;39.91,-12.12,;41.25,-12.89,;41.24,-11.35,;41.25,-14.43,;42.58,-13.66,;35.91,-12.89,;34.37,-12.89,;35.14,-11.55,;35.91,-14.43,;34.58,-15.2,;33.25,-14.43,;31.91,-15.2,;30.58,-14.43,;29.24,-15.2,;27.91,-14.43,;26.58,-15.2,;25.24,-14.43,;23.91,-15.2,;22.58,-14.43,;21.24,-15.2,;19.91,-14.43,;18.58,-15.2,;17.24,-14.43,;17.24,-12.89,;15.91,-15.2,;15.91,-16.74,;17.24,-17.51,;17.24,-19.05,;18.58,-19.82,;18.58,-21.36,;19.91,-22.13,;21.24,-21.36,;21.24,-19.82,;22.58,-22.13,;23.91,-21.36,;24.07,-19.82,;25.57,-19.5,;26.34,-20.84,;27.88,-21,;25.31,-21.98,;25.7,-23.46,;17.24,-22.13,;17.24,-23.67,;15.91,-21.36,;14.57,-22.13,;14.57,-23.67,;15.75,-24.65,;17.23,-24.2,;18.11,-25.45,;19.63,-25.73,;20.15,-27.18,;21.66,-27.44,;22.19,-28.88,;21.19,-30.06,;19.67,-29.79,;19.15,-28.34,;17.19,-26.69,;15.73,-26.19,;14.63,-27.27,;13.24,-21.36,;13.24,-19.82,;11.91,-22.13,;10.57,-21.36,;10.57,-19.81,;9.25,-19.04,;7.91,-19.81,;6.81,-18.7,;7.91,-21.35,;9.24,-22.13,;42.59,-10.58,;42.58,-12.1,;43.9,-12.87,;45.23,-12.1,;45.23,-10.58,;43.91,-9.82,;43.92,-8.28,;42.59,-7.51,;42.6,-5.97,;46.56,-12.87,;46.56,-14.41,;47.9,-15.18,;47.89,-12.1,;47.89,-10.56,)|
Structure:
Search PDB for entries with ligand similarity: