Ki Summary

Reaction Details

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Target

Apelin

Ligand

BDBM50009567

Substrate

n/a

Meas. Tech.

ChEMBL_1336421 (CHEMBL3242425)

450±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:

BDBM50009567

Synonyms:

CHEMBL3234458

Type:

Small organic molecule

Emp. Form.:

C48H65N9O9S3

Mol. Mass.:

1008.28

SMILES:

CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NCCCC[C@H](NC(=O)Cc3csc(=N)n3C)C(=O)N[C@@H](C)C(=O)NC3CCN(C)CC3)c3ccc(cc3oc2c1)=[N+](CC)CC |r,wU:43.45,wD:28.28,(32.21,-2.84,;33.55,-3.6,;33.56,-5.14,;32.23,-5.92,;32.24,-7.46,;34.89,-5.89,;34.9,-7.45,;36.25,-8.2,;37.57,-7.43,;38.91,-8.18,;38.93,-9.72,;37.6,-10.51,;37.62,-12.05,;38.96,-12.79,;40.29,-12.01,;40.27,-10.47,;41.6,-9.69,;40.24,-8.94,;42.94,-10.44,;42.92,-8.9,;38.97,-14.33,;37.43,-14.35,;38.22,-15.67,;40.31,-15.09,;40.31,-16.64,;41.64,-17.41,;41.64,-18.95,;42.98,-19.72,;42.98,-21.26,;44.31,-22.03,;45.64,-21.26,;45.64,-19.72,;46.98,-22.03,;48.31,-21.26,;48.47,-19.72,;49.98,-19.4,;50.75,-20.74,;52.28,-20.9,;49.71,-21.88,;50.1,-23.36,;41.64,-22.03,;41.64,-23.57,;40.31,-21.26,;38.97,-22.03,;38.97,-23.57,;37.64,-21.26,;37.64,-19.72,;36.31,-22.03,;34.97,-21.26,;34.98,-19.72,;33.66,-18.95,;32.32,-19.72,;30.99,-18.94,;32.31,-21.26,;33.65,-22.04,;40.24,-7.39,;41.56,-8.14,;42.88,-7.37,;42.86,-5.83,;41.54,-5.09,;40.23,-5.86,;38.89,-5.1,;37.57,-5.88,;36.23,-5.12,;44.19,-5.05,;45.53,-5.81,;46.86,-5.02,;44.17,-3.51,;42.83,-2.75,)|

Structure: