Reaction Details Report a problem with these data
Target
Cruzipain
Ligand
BDBM50108866
Substrate
n/a
Meas. Tech.
ChEMBL_51847 (CHEMBL664070)
Ki
5±n/a nM
Citation
 Huang, L; Lee, A; Ellman, JA Identification of potent and selective mechanism-based inhibitors of the cysteine protease cruzain using solid-phase parallel synthesis. J Med Chem 45:676-84 (2002) [PubMed]  Article 
Target
Name:
Cruzipain
Synonyms:
CYSP_TRYCR | Cruzain | Cruzaine | Major cysteine proteinase
Type:
Protein
Mol. Mass.:
49831.41
Organism:
Trypanosoma cruzi
Description:
P25779
Residue:
467
Sequence:
MSGWARALLLAAVLVVMACLVPAATASLHAEETLTSQFAEFKQKHGRVYESAAEEAFRLSVFRENLFLARLHAAANPHATFGVTPFSDLTREEFRSRYHNGAAHFAAAQERARVPVKVEVVGAPAAVDWRARGAVTAVKDQGQCGSCWAFSAIGNVECQWFLAGHPLTNLSEQMLVSCDKTDSGCSGGLMNNAFEWIVQENNGAVYTEDSYPYASGEGISPPCTTSGHTVGATITGHVELPQDEAQIAAWLAVNGPVAVAVDASSWMTYTGGVMTSCVSEQLDHGVLLVGYNDSAAVPYWIIKNSWTTQWGEEGYIRIAKGSNQCLVKEEASSAVVGGPGPTPEPTTTTTTSAPGPSPSYFVQMSCTDAACIVGCENVTLPTGQCLLTTSGVSAIVTCGAETLTEEVFLTSTHCSGPSVRSSVPLNKCNRLLRGSVEFFCGSSSSGRLADVDRQRRHQPYHSRHRRL
  
Inhibitor
Name:
BDBM50108866
Synonyms:
(1-{1-Benzyl-3-[1-(2,2-dimethyl-propyl)-1,3,3-trimethyl-butylsulfanyl]-2-oxo-propylcarbamoyl}-2-phenyl-ethyl)-carbamic acid benzyl ester | CHEMBL161573 | benzyl (S)-1-oxo-1-((S)-3-oxo-4-(2,2,4,6,6-pentamethylheptan-4-ylthio)-1-phenylbutan-2-ylamino)-3-phenylpropan-2-ylcarbamate
Type:
Small organic molecule
Emp. Form.:
C39H52N2O4S
Mol. Mass.:
644.906
SMILES:
CC(C)(C)CC(C)(CC(C)(C)C)SCC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
Structure:
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