Reaction Details Report a problem with these data
Target
Cruzipain
Ligand
BDBM50108838
Substrate
n/a
Meas. Tech.
ChEMBL_51847 (CHEMBL664070)
Ki
22±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:
BDBM50108838
Synonyms:
CHEMBL346190 | benzyl (S)-1-((S)-4-(4-tert-butylbenzylthio)-3-oxo-1-phenylbutan-2-ylamino)-1-oxo-3-phenylpropan-2-ylcarbamate | {1-[1-Benzyl-3-(4-tert-butyl-benzylsulfanyl)-2-oxo-propylcarbamoyl]-2-phenyl-ethyl}-carbamic acid benzyl ester
Type:
Small organic molecule
Emp. Form.:
C38H42N2O4S
Mol. Mass.:
622.816
SMILES:
CC(C)(C)c1ccc(CSCC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cc1
Structure:
Search PDB for entries with ligand similarity: