Ki Summary

Reaction Details

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Target

Apelin

Ligand

BDBM50009563

Substrate

n/a

Meas. Tech.

ChEMBL_1336421 (CHEMBL3242425)

>100000±n/a nM

Citation

Margathe, JF; Iturrioz, X; Alvear-Perez, R; Marsol, C; Rich�, 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

More Info.:

Get all data from this article, Assay Method

Target

Name:

Apelin

Synonyms:

Type:

PROTEIN

Mol. Mass.:

8579.06

Organism:

Homo sapiens (Human)

Description:

ChEMBL_108275

Residue:

Sequence:

MNLRLCVQALLLLWLSLTAVCGGSLMPLPDGNGLEDGNVRHLVQPRGSRNGPGPWQGGRRKFRRQRPRLSHKGPMPF

Inhibitor

Name:

BDBM50009563

Synonyms:

CHEMBL3234455

Type:

Small organic molecule

Emp. Form.:

C40H52F9N9O10S

Mol. Mass.:

1021.946

SMILES:

[O-]C(=O)C(F)(F)F.[O-]C(=O)C(F)(F)F.[O-]C(=O)C(F)(F)F.C[NH+]1CCC(CC1)NC(=O)[C@H](Cc1cn(Cc2ccccc2)c[n+]1C)NC(=O)[C@H](CCCCNC(C)=O)NC(=O)Cc1csc(=[NH2+])n1C |r,wU:31.29,wD:49.49,(31.48,-16.96,;30.16,-16.2,;30.16,-14.67,;28.84,-16.96,;27.52,-16.2,;28.84,-18.49,;27.52,-17.72,;12.77,-24.19,;11.45,-23.42,;11.45,-21.9,;10.13,-24.19,;8.81,-23.42,;10.13,-25.71,;8.8,-24.94,;2.92,-13.35,;1.6,-12.59,;1.6,-11.06,;.28,-13.35,;-1.04,-12.59,;.28,-14.88,;-1.05,-14.11,;4.87,-11.73,;5.97,-12.84,;7.31,-12.07,;8.63,-12.84,;8.63,-14.39,;7.3,-15.16,;5.96,-14.38,;9.97,-15.16,;11.3,-14.39,;11.3,-12.85,;12.63,-15.16,;12.63,-16.7,;13.81,-17.68,;15.28,-17.23,;16.17,-18.48,;17.69,-18.76,;18.21,-20.21,;19.72,-20.47,;20.25,-21.91,;19.25,-23.09,;17.73,-22.82,;17.21,-21.37,;15.25,-19.72,;13.79,-19.22,;12.69,-20.3,;13.97,-14.39,;15.3,-15.16,;15.3,-16.7,;16.63,-14.39,;16.63,-12.85,;15.3,-12.08,;15.3,-10.54,;13.97,-9.77,;13.97,-8.22,;15.31,-7.45,;15.31,-5.91,;16.64,-8.23,;17.97,-15.16,;19.3,-14.39,;19.3,-12.85,;20.63,-15.16,;21.97,-14.39,;22.13,-12.85,;23.63,-12.53,;24.4,-13.87,;25.93,-14.03,;23.37,-15.01,;23.76,-16.49,)|

Structure: