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TargetApelin
LigandBDBM50009558
Substrate/Competitorn/a
Meas. Tech.ChEMBL_1336421 (CHEMBL3242425)
Ki 310±n/a nM
Citation Margathe, JFIturrioz, XAlvear-Perez, RMarsol, CRiché, SChabane, HTounsi, NKuhry, MHeissler, DHibert, MLlorens-Cortes, CBonnet, D Structure-activity relationship studies toward the discovery of selective apelin receptor agonists. J Med Chem57:2908-19 (2014) [PubMed]  Article
More Info.:Get all data from this article,  Assay Method
 
Apelin
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:
MNLRLCVQALLLLWLSLTAVCGGSLMPLPDGNGLEDGNVRHLVQPRGSRNGPGPWQGGRR
KFRRQRPRLSHKGPMPF
Blast this sequence in BindingDB or PDB
  Blast E-value cutoff:
BDBM50009558
n/a
NameBDBM50009558
Synonyms:CHEMBL3234452
TypeSmall organic molecule
Emp. Form.C72H92F9N13O16S3
Mol. Mass.1662.759
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)NCCCCCCNC(=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:74.73,wD:59.56,(35.54,-22.89,;34.22,-22.13,;34.22,-20.6,;32.9,-22.89,;32.9,-24.41,;31.57,-23.64,;31.58,-22.13,;15.84,-29.45,;14.52,-28.69,;14.52,-27.17,;13.2,-29.45,;11.87,-30.21,;13.2,-30.98,;11.88,-28.69,;6.16,-19.77,;4.83,-19.01,;4.83,-17.48,;3.51,-19.77,;2.19,-20.52,;3.51,-21.29,;2.19,-19.01,;32.57,-3.84,;33.91,-3.08,;35.24,-3.85,;36.58,-3.09,;36.58,-1.54,;35.23,-5.38,;33.89,-6.16,;33.88,-7.7,;35.21,-8.47,;35.22,-10,;33.88,-10.78,;32.54,-10.01,;31.21,-10.78,;31.22,-12.31,;32.55,-13.09,;33.88,-12.32,;35.22,-13.09,;35.21,-11.54,;36.55,-13.85,;35.22,-14.63,;29.88,-13.08,;29.11,-11.75,;28.34,-13.08,;29.88,-14.62,;28.54,-15.39,;27.21,-14.62,;25.88,-15.39,;24.54,-14.62,;23.21,-15.39,;21.87,-14.62,;20.54,-15.39,;19.21,-14.62,;19.21,-13.08,;17.87,-15.39,;17.87,-16.93,;19.21,-17.7,;19.21,-19.24,;20.54,-20.01,;20.54,-21.55,;21.87,-22.32,;23.21,-21.55,;23.21,-20.01,;24.54,-22.32,;25.88,-21.55,;26.03,-20.02,;27.54,-19.7,;28.31,-21.03,;29.84,-21.19,;27.28,-22.18,;27.67,-23.66,;19.21,-22.32,;19.21,-23.86,;17.87,-21.55,;16.54,-22.32,;16.54,-23.86,;17.72,-24.85,;19.19,-24.39,;20.08,-25.65,;21.59,-25.92,;22.12,-27.37,;21.12,-28.54,;21.64,-29.99,;23.16,-30.26,;24.15,-29.07,;23.63,-27.63,;19.15,-26.88,;17.7,-26.38,;16.59,-27.47,;15.21,-21.55,;15.21,-20.01,;13.87,-22.32,;12.54,-21.55,;11.21,-22.32,;9.87,-21.54,;9.87,-20,;8.78,-18.9,;11.21,-19.24,;12.54,-20.01,;36.55,-10.77,;36.55,-12.3,;37.87,-13.07,;39.2,-12.3,;39.2,-10.78,;37.88,-10.01,;37.89,-8.47,;36.56,-7.71,;36.57,-6.16,;40.53,-13.07,;41.86,-12.3,;41.86,-10.76,;40.53,-14.61,;41.87,-15.38,)|
Structure
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