Ki Summary

Reaction Details

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Target

E3 ubiquitin-protein ligase Mdm2

Ligand

BDBM50436122

Substrate

n/a

Meas. Tech.

ChEMBL_968096 (CHEMBL2398954)

IC50

20300±n/a nM

Citation

Li, C; Zhan, C; Zhao, L; Chen, X; Lu, WY; Lu, W Functional consequences of retro-inverso isomerization of a miniature protein inhibitor of the p53-MDM2 interaction. Bioorg Med Chem 21:4045-50 (2013) [PubMed] Article

More Info.:

Get all data from this article, Assay Method

Target

Name:

E3 ubiquitin-protein ligase Mdm2

Synonyms:

Type:

Oncoprotein

Mol. Mass.:

55196.54

Organism:

Homo sapiens (Human)

Description:

Q00987

Residue:

491

Sequence:

MCNTNMSVPTDGAVTTSQIPASEQETLVRPKPLLLKLLKSVGAQKDTYTMKEVLFYLGQYIMTKRLYDEKQQHIVYCSNDLLGDLFGVPSFSVKEHRKIYTMIYRNLVVVNQQESSDSGTSVSENRCHLEGGSDQKDLVQELQEEKPSSSHLVSRPSTSSRRRAISETEENSDELSGERQRKRHKSDSISLSFDESLALCVIREICCERSSSSESTGTPSNPDLDAGVSEHSGDWLDQDSVSDQFSVEFEVESLDSEDYSLSEEGQELSDEDDEVYQVTVYQAGESDTDSFEEDPEISLADYWKCTSCNEMNPPLPSHCNRCWALRENWLPEDKGKDKGEISEKAKLENSTQAEEGFDVPDCKKTIVNDSRESCVEENDDKITQASQSQESEDYSQPSTSSSIIYSSQEDVKEFEREETQDKEESVESSLPLNAIEPCVICQGRPKNGCIVHGKTGHLMACFTCAKKLKKRNKPCPVCRQPIQMIVLTYFP

Inhibitor

Name:

BDBM50436122

Synonyms:

CHEMBL2397471

Type:

Small organic molecule

Emp. Form.:

C97H139N27O25S4

Mol. Mass.:

2211.567

SMILES:

CC(C)C[C@@H](NC(=O)[C@H]1CSSC[C@H]2NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](N)CSSC[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@H]3CCCN3C(=O)[C@@H](C)NC(=O)[C@@H](CCCCN)NC2=O)[C@H](C)O)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CCCN=C(N)N)C(=O)N1)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](Cc1cnc[nH]1)C(O)=O |r,wU:25.25,13.13,74.76,54.90,88.92,31.31,94.97,8.7,wD:17.17,79.81,67.72,58.59,43.43,35.35,106.110,120.126,4.4,134.140,143.149,(33.91,-36.23,;33.91,-37.77,;32.58,-38.54,;35.24,-38.54,;35.24,-40.08,;33.91,-40.85,;33.91,-42.39,;35.24,-43.16,;32.58,-43.16,;32.58,-44.7,;33.91,-45.47,;20.57,-54.73,;20.55,-56.27,;19.21,-57.02,;19.19,-58.56,;17.84,-59.31,;16.53,-58.52,;17.83,-60.85,;16.49,-61.6,;15.17,-60.81,;13.82,-61.56,;15.19,-59.27,;19.15,-61.64,;20.49,-60.89,;20.51,-59.35,;21.82,-61.66,;21.81,-63.2,;23.16,-60.91,;23.18,-59.37,;19.25,-43.16,;20.59,-42.39,;20.59,-40.85,;19.25,-40.08,;17.91,-40.85,;17.91,-42.39,;16.58,-40.08,;16.58,-38.54,;17.91,-37.77,;19.25,-38.54,;17.91,-36.23,;15.26,-40.85,;15.26,-42.39,;16.58,-43.16,;13.92,-43.16,;12.59,-42.39,;12.59,-40.85,;13.91,-40.09,;13.91,-38.54,;12.58,-37.77,;11.25,-38.54,;11.25,-40.09,;13.92,-44.7,;12.59,-45.47,;11.26,-44.7,;12.59,-47.01,;11.26,-47.78,;9.92,-47.01,;9.92,-45.47,;8.58,-47.78,;7.25,-47.01,;5.93,-47.78,;5.93,-49.31,;7.25,-50.08,;4.6,-50.08,;8.58,-49.31,;9.92,-50.08,;11.26,-49.31,;9.92,-51.62,;8.54,-52.33,;9.05,-53.93,;10.75,-53.9,;11.27,-52.31,;12.61,-51.57,;12.62,-50.03,;13.93,-52.34,;15.28,-51.58,;13.92,-53.87,;15.24,-54.65,;16.57,-53.91,;15.21,-56.19,;13.87,-56.95,;13.86,-58.49,;12.52,-59.26,;12.5,-60.79,;11.17,-61.55,;16.55,-56.98,;17.89,-56.23,;17.9,-54.7,;13.92,-47.78,;13.92,-49.31,;15.26,-47.01,;21.92,-40.08,;21.92,-38.54,;23.25,-40.85,;23.25,-42.39,;21.92,-43.16,;21.92,-44.7,;23.26,-45.48,;23.27,-47.02,;21.94,-47.79,;21.94,-49.32,;20.59,-47.02,;20.59,-45.47,;24.58,-43.16,;24.58,-44.7,;25.92,-42.39,;25.92,-40.85,;24.58,-40.08,;24.49,-38.09,;23.29,-37.29,;23.64,-35.79,;25.17,-35.65,;26.08,-34.42,;27.62,-34.61,;28.21,-36.03,;27.31,-37.24,;25.78,-37.07,;27.24,-40.08,;27.24,-38.54,;28.58,-40.85,;29.92,-40.08,;29.92,-38.54,;31.26,-37.77,;31.26,-36.23,;32.58,-35.46,;32.58,-33.93,;33.91,-33.16,;31.26,-33.16,;31.26,-40.85,;32.58,-40.08,;31.26,-42.39,;36.58,-40.85,;36.58,-42.39,;37.9,-40.08,;39.25,-40.85,;40.58,-40.08,;40.58,-38.54,;39.25,-37.77,;39.25,-36.23,;37.9,-38.54,;39.25,-42.39,;40.58,-43.16,;37.9,-43.16,;37.9,-44.7,;39.25,-45.47,;39.25,-47.01,;37.99,-47.91,;38.47,-49.37,;40.02,-49.37,;40.5,-47.91,;36.58,-45.47,;36.58,-47.01,;35.24,-44.7,)|

Structure: