Ki Summary

Reaction Details

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Target

Apelin receptor

Ligand

BDBM50544745

Substrate

n/a

Meas. Tech.

ChEMBL_1993680 (CHEMBL4627575)

400±n/a nM

Citation

Narayanan, S; Vasukuttan, V; Rajagopal, S; Maitra, R; Runyon, SP Identification of potent pyrazole based APELIN receptor (APJ) agonists. Bioorg Med Chem 28:0 (2020) [PubMed] Article

More Info.:

Get all data from this article, Assay Method

Target

Name:

Apelin receptor

Synonyms:

Type:

PROTEIN

Mol. Mass.:

42351.61

Organism:

Rattus norvegicus

Description:

ChEMBL_10710

Residue:

377

Sequence:

MEDDGYNYYGADNQSECDYADWTPSGALIPAIYILVFLLGTTGNGLVLWTVFWSSREKRRSADIFIASLAVADLTFVVTLPLWATYTYREFDWPFGTFSCKLSSYLIFVNMYASVFCLTGLSFDRYLAIVRPVANARLRLRVSGAVATAVLWVLAALLAVPVMVFRSTDIPENSTKTQCYMDYSMVATSNSEWAWEVGLGVSSTAVGFVVPFIIMLTCYFFIAQTIAGHFRKERIEGLRKRRRLLSIIVVLVVTFALCWMPYHLVKTLYMLGNLLHWPCDFDSFLMNVFPYCTCISYVNSCLNPFLYAFFDPRFRRACTSMLCCDQSGCKGSPHSSSAEKSASYSSGHSQGPGPNMCKGGEPMHEKSIPYSQETLVD

Inhibitor

Name:

BDBM50544745

Synonyms:

CHEMBL4632773

Type:

Small organic molecule

Emp. Form.:

C72H101N12O10S3

Mol. Mass.:

1390.841

SMILES:

CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)CCCCCCCCCCCCNC(=O)NCCCC[C@H](NC(=O)Cc3csc(=N)n3C)C(=O)N[C@@H](Cc3cn(Cc4ccccc4)c[n+]3C)C(=O)NC3CCN(C)CC3)c3ccc(cc3oc2c1)=[N+](CC)CC |r,wU:58.60,wD:43.43,(12.2,-.37,;13.55,-1.1,;13.6,-2.64,;12.29,-3.45,;10.93,-2.72,;14.95,-3.37,;14.99,-4.92,;16.35,-5.65,;17.66,-4.84,;19.01,-5.57,;19.05,-7.11,;17.74,-7.91,;17.78,-9.45,;19.13,-10.18,;20.45,-9.37,;20.4,-7.83,;21.7,-7.02,;23.07,-7.75,;20.89,-5.71,;22.44,-5.66,;19.18,-11.72,;20.5,-10.94,;20.28,-12.8,;17.87,-12.5,;17.9,-14.04,;16.58,-14.83,;16.6,-16.37,;15.28,-17.17,;15.31,-18.71,;13.99,-19.5,;14.01,-21.04,;12.69,-21.83,;12.72,-23.37,;11.4,-24.16,;11.43,-25.7,;10.11,-26.5,;10.13,-28.04,;11.48,-28.78,;8.81,-28.83,;8.84,-30.37,;10.18,-31.11,;10.21,-32.65,;11.56,-33.4,;11.58,-34.94,;12.93,-35.69,;14.25,-34.9,;14.22,-33.36,;15.6,-35.64,;16.92,-34.85,;17.05,-33.31,;18.55,-32.97,;19.35,-34.29,;20.88,-34.42,;18.34,-35.45,;18.68,-36.95,;10.26,-35.73,;10.29,-37.27,;8.92,-34.99,;7.6,-35.78,;7.62,-37.32,;6.3,-38.11,;4.88,-37.51,;3.87,-38.67,;2.33,-38.54,;1.45,-39.8,;2.1,-41.18,;1.22,-42.44,;-.33,-42.31,;-.97,-40.92,;-.08,-39.66,;4.66,-39.99,;6.16,-39.65,;7.32,-40.66,;6.25,-35.03,;6.22,-33.49,;4.93,-35.82,;3.58,-35.08,;2.26,-35.88,;.92,-35.12,;.89,-33.58,;-.46,-32.83,;2.22,-32.79,;3.56,-33.54,;20.32,-4.76,;21.67,-5.49,;22.99,-4.69,;22.95,-3.15,;21.6,-2.41,;20.29,-3.22,;18.93,-2.48,;17.61,-3.29,;16.26,-2.56,;24.27,-2.35,;25.62,-3.09,;26.93,-2.29,;24.23,-.81,;25.55,-.01,)|

Structure: