Reaction Details | |||
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Target | Caspase-1 | ||
Ligand | BDBM50176503 | ||
Substrate/Competitor | n/a | ||
Meas. Tech. | ChEMBL_332180 (CHEMBL869995) | ||
Ki | 1950±n/a nM | ||
Citation | Fahr, BT; O'Brien, T; Pham, P; Waal, ND; Baskaran, S; Raimundo, BC; Lam, JW; Sopko, MM; Purkey, HE; Romanowski, MJ Tethering identifies fragment that yields potent inhibitors of human caspase-1. Bioorg Med Chem Lett16:559-62 (2005) [PubMed] Article | ||
More Info.: | Get all data from this article, Assay Method | ||
Caspase-1 | |||
Name: | Caspase-1 | ||
Synonyms: | CASP1 | CASP1_HUMAN | Caspase | Caspase 1 | ICE | IL1BC | IL1BCE | Interleukin-1 beta convertase | Interleukin-1 beta-converting enzyme | ||
Type: | Enzyme | ||
Mol. Mass.: | 45154.13 | ||
Organism: | Homo sapiens (Human) | ||
Description: | P29466 | ||
Residue: | 404 | ||
Sequence: |
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BDBM50176503 | |||
n/a | |||
Name | BDBM50176503 | ||
Synonyms: | (S)-4-oxo-3-((1r,4S)-4-((4-(quinoxalin-2-ylamino)benzamido)methyl)cyclohexanecarboxamido)butanoic acid | CHEMBL202596 | ||
Type | Small organic molecule | ||
Emp. Form. | C27H29N5O5 | ||
Mol. Mass. | 503.5497 | ||
SMILES | OC(=O)C[C@H](NC(=O)[C@H]1CC[C@H](CNC(=O)c2ccc(Nc3cnc4ccccc4n3)cc2)CC1)C=O |wU:8.7,wD:4.4,11.11,(19.27,-37.83,;19.31,-36.28,;20.68,-35.56,;18.01,-35.47,;18.06,-33.93,;16.75,-33.12,;15.39,-33.84,;15.34,-35.38,;14.06,-33.08,;12.72,-33.85,;11.39,-33.09,;11.39,-31.56,;10.05,-30.79,;8.71,-31.88,;7.37,-31.11,;7.36,-29.57,;6.04,-31.89,;6.04,-33.43,;4.71,-34.21,;3.38,-33.43,;2.05,-34.21,;.71,-33.44,;.71,-31.89,;-.63,-31.13,;-1.96,-31.91,;-3.29,-31.14,;-4.62,-31.91,;-4.62,-33.46,;-3.29,-34.23,;-1.96,-33.45,;-.62,-34.22,;3.37,-31.9,;4.69,-31.13,;12.72,-30.77,;14.05,-31.54,;19.42,-33.21,;20.72,-34.02,)| | ||
Structure |