Ki Summary

Reaction Details

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Target

Apelin

Ligand

BDBM50009577

Substrate

n/a

Meas. Tech.

ChEMBL_1336421 (CHEMBL3242425)

1500±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:

BDBM50009577

Synonyms:

CHEMBL3234450

Type:

Small organic molecule

Emp. Form.:

C71H101N13O10S3

Mol. Mass.:

1392.837

SMILES:

CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NCCCCCCCCCCCCNC(=O)NCCCC[C@H](NC(=O)Cc3csc(=N)n3C)C(=O)N[C@@H](Cc3cn(Cc4ccccc4)c[nH+]3)C(=O)NC3CC[NH+](C)CC3)c3ccc(cc3oc2c1)=[N+](CC)CC |r,wU:59.61,wD:44.44,(37.93,-2.84,;39.27,-2.07,;40.6,-2.85,;41.94,-2.09,;41.94,-.54,;40.59,-4.38,;39.25,-5.15,;39.24,-6.69,;40.57,-7.47,;40.57,-9,;39.24,-9.77,;37.9,-9,;36.57,-9.78,;36.58,-11.31,;37.91,-12.08,;39.24,-11.31,;40.57,-12.09,;40.57,-10.54,;40.58,-13.63,;41.91,-12.85,;35.24,-12.08,;34.47,-10.74,;33.7,-12.08,;35.24,-13.62,;33.91,-14.39,;32.57,-13.62,;31.24,-14.39,;29.91,-13.62,;28.57,-14.39,;27.24,-13.62,;25.91,-14.39,;24.57,-13.62,;23.24,-14.39,;21.91,-13.62,;20.57,-14.39,;19.24,-13.62,;17.9,-14.39,;16.57,-13.62,;16.57,-12.08,;15.24,-14.39,;15.24,-15.93,;16.57,-16.7,;16.57,-18.24,;17.9,-19.01,;17.9,-20.55,;19.24,-21.32,;20.57,-20.55,;20.57,-19.01,;21.91,-21.32,;23.24,-20.55,;23.4,-19.02,;24.9,-18.7,;25.67,-20.03,;27.21,-20.19,;24.64,-21.17,;24.63,-22.71,;16.57,-21.32,;16.57,-22.86,;15.24,-20.55,;13.9,-21.32,;13.9,-22.86,;15.08,-23.85,;16.55,-23.39,;17.44,-24.65,;18.96,-24.92,;19.48,-26.37,;18.48,-27.54,;19,-28.98,;20.52,-29.26,;21.52,-28.07,;20.99,-26.63,;16.52,-25.88,;15.06,-25.38,;12.57,-20.55,;12.57,-19.01,;11.24,-21.32,;9.9,-20.55,;8.57,-21.32,;7.23,-20.54,;7.24,-19,;6.14,-17.9,;8.58,-18.24,;9.9,-19.01,;41.91,-9.77,;41.91,-11.29,;43.23,-12.06,;44.56,-11.3,;44.56,-9.77,;43.24,-9.01,;43.25,-7.47,;41.92,-6.7,;41.93,-5.16,;45.89,-12.07,;47.22,-11.3,;47.22,-9.76,;45.89,-13.61,;47.22,-14.38,)|

Structure: