Ki Summary

Reaction Details

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Target

E3 ubiquitin-protein ligase Mdm2

Ligand

BDBM50519655

Substrate

n/a

Meas. Tech.

ChEMBL_1877615 (CHEMBL4379009)

12±n/a nM

Citation

Dougherty, PG; Wen, J; Pan, X; Koley, A; Ren, JG; Sahni, A; Basu, R; Salim, H; Appiah Kubi, G; Qian, Z; Pei, D Enhancing the Cell Permeability of Stapled Peptides with a Cyclic Cell-Penetrating Peptide. J Med Chem 62:10098-10107 (2019) [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:

BDBM50519655

Synonyms:

CHEMBL4574805

Type:

Small organic molecule

Emp. Form.:

C110H144N22O28

Mol. Mass.:

2222.451

SMILES:

CC(C)C[C@H](NC(C)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)NCCOCCOCC(=O)N[C@@H](CCCCNC(=O)c1ccc(c(c1)C([O-])=O)-c1c2ccc(cc2oc2cc(ccc12)=[N+](C)C)N(C)C)C(N)=O |r,wU:12.11,30.31,49.51,75.80,89.94,98.104,104.109,120.125,wD:4.3,13.14,19.19,39.40,61.64,80.85,97.101,(5.71,-24.71,;5.71,-23.16,;7.05,-22.38,;4.37,-22.38,;4.37,-20.84,;3.04,-20.07,;1.7,-20.84,;.35,-20.07,;1.7,-22.38,;5.71,-20.07,;5.71,-18.52,;7.05,-20.84,;8.38,-20.06,;8.38,-18.52,;9.71,-17.75,;7.05,-17.76,;9.72,-20.83,;9.72,-22.37,;11.05,-20.06,;12.39,-20.82,;12.39,-22.36,;13.73,-23.13,;13.73,-24.67,;15.06,-25.43,;16.39,-24.66,;16.39,-23.11,;15.05,-22.35,;13.72,-20.05,;13.72,-18.51,;15.06,-20.82,;16.39,-20.04,;16.38,-18.5,;17.71,-17.73,;17.71,-16.19,;16.38,-15.42,;19.04,-15.42,;17.72,-20.81,;17.73,-22.35,;19.05,-20.04,;20.39,-20.8,;20.39,-22.34,;21.73,-23.11,;23.14,-22.47,;24.17,-23.61,;23.4,-24.95,;21.9,-24.63,;21.72,-20.03,;21.72,-18.49,;23.06,-20.8,;24.39,-20.02,;24.38,-18.48,;25.72,-17.71,;27.04,-18.48,;28.37,-17.71,;28.37,-16.17,;29.7,-15.39,;27.03,-15.4,;25.7,-16.18,;25.72,-20.79,;25.73,-22.33,;27.06,-20.02,;28.39,-20.78,;28.4,-22.32,;29.73,-23.09,;31.14,-22.45,;32.17,-23.6,;31.41,-24.93,;31.89,-26.38,;30.87,-27.53,;29.36,-27.22,;28.88,-25.76,;29.9,-24.61,;29.72,-20.01,;29.72,-18.47,;31.06,-20.78,;32.39,-20,;32.39,-18.46,;33.73,-20.77,;33.73,-22.31,;35.06,-20,;36.39,-20.76,;36.4,-22.3,;37.73,-23.07,;37.74,-24.61,;39.07,-25.38,;36.41,-25.38,;37.73,-19.99,;37.72,-18.45,;39.06,-20.76,;40.39,-19.98,;40.39,-18.44,;41.72,-17.67,;41.72,-16.13,;43.06,-18.44,;41.73,-20.75,;41.73,-22.29,;43.06,-19.98,;44.4,-20.74,;44.4,-22.28,;45.74,-23.05,;43.07,-23.06,;45.73,-19.97,;45.72,-18.43,;47.06,-20.74,;48.39,-19.96,;48.39,-18.42,;49.72,-17.65,;49.73,-20.73,;49.73,-22.27,;51.06,-19.96,;52.4,-20.72,;53.73,-19.95,;55.06,-20.72,;56.4,-19.94,;57.73,-20.71,;59.06,-19.94,;60.4,-20.7,;61.73,-19.93,;61.73,-18.39,;63.07,-20.7,;64.4,-19.92,;64.39,-18.38,;65.73,-17.61,;65.72,-16.07,;67.05,-15.3,;67.05,-13.76,;68.38,-12.98,;69.72,-13.75,;68.38,-11.44,;67.05,-10.69,;67.04,-9.15,;68.38,-8.37,;69.71,-9.14,;69.72,-10.68,;71.04,-8.37,;72.38,-9.13,;71.04,-6.99,;68.37,-6.34,;67.04,-5.58,;65.71,-6.35,;64.37,-5.58,;64.36,-4.03,;65.71,-3.25,;67.05,-4.03,;68.38,-3.26,;69.71,-4.03,;71.03,-3.26,;72.36,-4.03,;72.36,-5.57,;71.03,-6.33,;69.71,-5.57,;73.69,-3.26,;75.03,-4.03,;73.69,-1.72,;63.03,-3.26,;63.03,-1.72,;61.7,-4.03,;65.73,-20.69,;67.07,-19.92,;65.74,-22.23,)|

Structure: