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Target
Caspase-1
Ligand
BDBM50176503
Substrate
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 Lett 16:559-62 (2005) [PubMed]  Article 
Target
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:
MADKVLKEKRKLFIRSMGEGTINGLLDELLQTRVLNKEEMEKVKRENATVMDKTRALIDSVIPKGAQACQICITYICEEDSYLAGTLGLSADQTSGNYLNMQDSQGVLSSFPAPQAVQDNPAMPTSSGSEGNVKLCSLEEAQRIWKQKSAEIYPIMDKSSRTRLALIICNEEFDSIPRRTGAEVDITGMTMLLQNLGYSVDVKKNLTASDMTTELEAFAHRPEHKTSDSTFLVFMSHGIREGICGKKHSEQVPDILQLNAIFNMLNTKNCPSLKDKPKVIIIQACRGDSPGVVWFKDSVGVSGNLSLPTTEEFEDDAIKKAHIEKDFIAFCSSTPDNVSWRHPTMGSVFIGRLIEHMQEYACSCDVEEIFRKVRFSFEQPDGRAQMPTTERVTLTRCFYLFPGH
  
Inhibitor
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:
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