Reaction Details Report a problem with these data
Target
Caspase-1
Ligand
BDBM226
Substrate
Caspase-1 Fluorogenic Substrate Ac-Trp-Glu-His-Asp-AFC
Meas. Tech.
Fluorometric Assay
pH
7.4±n/a
Temperature
298.15±n/a K
Ki
3200±n/a nM
Citation
 Choong, IC; Lew, W; Lee, D; Pham, P; Burdett, MT; Lam, JW; Wiesmann, C; Luong, TN; Fahr, B; DeLano, WL; McDowell, RS; Allen, DA; Erlanson, DA; Gordon, EM; O'Brien, T Identification of potent and selective small-molecule inhibitors of caspase-3 through the use of extended tethering and structure-based drug design. J Med Chem 45:5005-22 (2002) [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:
BDBM226
Synonyms:
(S)-5-({5-[1-Carboxymethyl-3-(2-chloro-benzylsulfanyl)-2-oxo-propylcarbamoyl]thiophen-2-ylmethyl}sulfamoyl)-2-hydroxy-benzoic Acid | 5-{[(5-{[(2S)-1-carboxy-4-{[(2-chlorophenyl)methyl]sulfanyl}-3-oxobutan-2-yl]carbamoyl}thiophen-2-yl)methyl]sulfamoyl}-2-hydroxybenzoic acid | Inhibitor 66b | Thiophene Scaffold 66b
Type:
Small organic molecule
Emp. Form.:
C25H23ClN2O9S3
Mol. Mass.:
627.106
SMILES:
OC(=O)C[C@H](NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(c2)C(O)=O)s1)C(=O)CSCc1ccccc1Cl |r|
Structure:
Search PDB for entries with ligand similarity:
Substrate
Name:
Caspase-1 Fluorogenic Substrate Ac-Trp-Glu-His-Asp-AFC
Synonyms:
Caspase-4 Fluorometric Substrate Ac-Trp-Glu-His-Asp-AFC | Caspase-5 Fluorometric Substrate Ac-Trp-Glu-His-Asp-AFC
Type:
Peptide
Mol. Mass.:
584.05
Organism:
n/a
Description:
Molecular Mass of WEHD
Residue:
4
Sequence:
WEHD