Reaction Details Report a problem with these data
Target
Apelin
Ligand
BDBM50009576
Substrate
n/a
Meas. Tech.
ChEMBL_1336427 (CHEMBL3242431)
IC50
4300±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_RAT | APJ endogenous ligand | Apel | Apelin-13 | Apelin-28 | Apelin-31 | Apelin-36 | Apln
Type:
PROTEIN
Mol. Mass.:
8687.84
Organism:
Rattus norvegicus
Description:
ChEMBL_108274
Residue:
77
Sequence:
MNLSFCVQALLLLWLSLTAVCGVPLMLPPDGKGLEEGNMRYLVKPRTSRTGPGAWQGGRRKFRRQRPRLSHKGPMPF
  
Inhibitor
Name:
BDBM50009576
Synonyms:
CHEMBL3234447
Type:
Small organic molecule
Emp. Form.:
C72H104N13O10S3
Mol. Mass.:
1407.871
SMILES:
CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NCCCCCCCCCCCCNC(=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:59.61,wD:44.44,(40.79,-.36,;40.78,-1.9,;39.44,-2.66,;38.11,-1.89,;36.78,-2.65,;39.44,-4.2,;38.09,-4.97,;38.09,-6.51,;39.42,-7.28,;39.42,-8.82,;38.09,-9.59,;36.74,-8.82,;35.42,-9.59,;35.42,-11.12,;36.75,-11.9,;38.09,-11.13,;39.42,-11.9,;39.41,-10.35,;40.75,-12.67,;39.42,-13.44,;34.09,-11.89,;32.55,-11.89,;33.32,-10.56,;34.09,-13.43,;32.75,-14.2,;31.42,-13.43,;30.09,-14.2,;28.75,-13.43,;27.42,-14.2,;26.08,-13.43,;24.75,-14.2,;23.42,-13.43,;22.08,-14.2,;20.75,-13.43,;19.42,-14.2,;18.08,-13.43,;16.75,-14.2,;15.41,-13.43,;15.41,-11.89,;14.08,-14.2,;14.08,-15.74,;15.41,-16.51,;15.41,-18.05,;16.75,-18.82,;16.75,-20.36,;18.08,-21.13,;19.42,-20.36,;19.42,-18.82,;20.75,-21.13,;22.08,-20.36,;22.24,-18.83,;23.75,-18.51,;24.52,-19.84,;26.05,-20.01,;23.49,-20.99,;23.47,-22.53,;15.41,-21.13,;15.41,-22.67,;14.08,-20.36,;12.75,-21.13,;12.75,-22.67,;13.93,-23.66,;15.4,-23.2,;16.28,-24.46,;17.8,-24.74,;18.32,-26.18,;17.33,-27.35,;17.85,-28.8,;19.37,-29.07,;20.36,-27.89,;19.83,-26.44,;15.36,-25.69,;13.9,-25.2,;12.56,-25.96,;11.41,-20.36,;11.41,-18.82,;10.08,-21.13,;8.75,-20.36,;8.75,-18.82,;7.42,-18.05,;6.08,-18.82,;4.99,-17.71,;6.08,-20.36,;7.41,-21.14,;40.76,-9.58,;40.75,-11.11,;42.07,-11.88,;43.4,-11.11,;43.4,-9.59,;42.09,-8.83,;42.09,-7.29,;40.76,-6.52,;40.77,-4.98,;44.73,-11.88,;44.74,-13.42,;46.07,-14.19,;46.07,-11.11,;46.07,-9.57,)|
Structure:
Search PDB for entries with ligand similarity: