Reaction Details Report a problem with these data
Target
Caspase-3
Ligand
BDBM259
Substrate
Caspase-3 Fluorogenic Substrate
Meas. Tech.
Fluorometric Assay
pH
7.4±n/a
Temperature
298.15±n/a K
Ki
210±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-3
Synonyms:
Apopain | CASP-3 | CASP3 | CASP3_HUMAN | CPP-32 | CPP32 | Caspase 3 | Caspase-3 subunit p12 | Caspase-3 subunit p17 | Cysteine protease CPP32 | SCA-1 | SREBP cleavage activity 1 | Yama protein | caspase-3 preproprotein
Type:
Hydrolase; heterotetramer of two heterodimers
Mol. Mass.:
31607.55
Organism:
Human
Description:
n/a
Residue:
277
Sequence:
MENTENSVDSKSIKNLEPKIIHGSESMDSGISLDNSYKMDYPEMGLCIIINNKNFHKSTGMTSRSGTDVDAANLRETFRNLKYEVRNKNDLTREEIVELMRDVSKEDHSKRSSFVCVLLSHGEEGIIFGTNGPVDLKKITNFFRGDRCRSLTGKPKLFIIQACRGTELDCGIETDSGVDDDMACHKIPVEADFLYAYSTAPGYYSWRNSKDGSWFIQSLCAMLKQYADKLEFMHILTRVNRKVATEFESFSFDATFHAKKQIPCIVSMLTKELYFYH
  
Inhibitor
Name:
BDBM259
Synonyms:
(S)-4-[(4-Hydroxy-3-methyl-benzenesulfonylamino)-methyl]thiophene-2-carboxylic Acid [3-(2-Chloro-benz-ylsulfanyl)-1-ethyl-2-oxo-propyl]amide | 5-{[(5-{[(2S)-1-carboxy-4-{[(2-chlorophenyl)methyl]sulfanyl}-3-oxobutan-2-yl]carbamoyl}thiophen-3-yl)methyl]sulfamoyl}-2-hydroxybenzoic acid | Heterocyclic deriv. 68b | Inhibitor 68b
Type:
Small organic molecule
Emp. Form.:
C25H23ClN2O9S3
Mol. Mass.:
627.106
SMILES:
OC(=O)C[C@H](NC(=O)c1cc(CNS(=O)(=O)c2ccc(O)c(c2)C(O)=O)cs1)C(=O)CSCc1ccccc1Cl |r|
Structure:
Search PDB for entries with ligand similarity:
Substrate
Name:
Caspase-3 Fluorogenic Substrate
Synonyms:
Caspase-3 Fluorogenic Substrate Ac-Asp-Glu-Val-Asp-AFC | Fluorometric Tetrapeptide Ac-DEVD-AMC
Type:
n/a
Mol. Mass.:
1477.75
Organism:
n/a
Description:
AFC = 7-Amino-4-trifluoromethylcoumarin
Residue:
16
Sequence:
ACASPGLVALASPAFC