Reaction Details Report a problem with these data
Target
Legumain
Ligand
BDBM22125
Substrate
BDBM22115
Meas. Tech.
AE Enzyme Inhibition Assay
pH
6.8±n/a
Temperature
295.15±n/a K
IC50
55±n/a nM
Citation
 Götz, MG; James, KE; Hansell, E; Dvorák, J; Seshaadri, A; Sojka, D; Kopácek, P; McKerrow, JH; Caffrey, CR; Powers, JC Aza-peptidyl Michael Acceptors. A New Class of Potent and Selective Inhibitors of Asparaginyl Endopeptidases (Legumains) from Evolutionarily Diverse Pathogens. J Med Chem 51:2816-32 (2008) [PubMed]  Article 
Target
Name:
Legumain
Synonyms:
Asparaginyl Endopeptidase (AE)
Type:
Enzyme
Mol. Mass.:
49047.79
Organism:
Schistosoma mansoni
Description:
Q9NFY9
Residue:
429
Sequence:
MMLFSLFLISILHILLVKCQLDTNYEVSDETVSDNNKWAVLVAGSNGYPNYRHQADVCHAYHVLRSKGIKPEHIITMMYDDIAYNLMNPFPGKLFNDYNHKDWYEGVVIDYRGKKVNSKTFLKVLKGDKSAGGKVLKSGKNDDVFIYFTDHGAPGLIAFPDDELYAKQFMSTLKYLHSHKRYSKLVIYIEACESGSMFQRILPSNLSIYATTAASPTESSYGTFCDDPTITTCLADLYSYDWIVDSQTHHLTQRTLDQQYKEVKRETNLSHVQRYGDTRMGKLHVSEFQGSRDKSSTENDEPPMKPRHSIASRDIPLHTLHRQIMMTNNAEDKSFLMQILGLKLKRRDLIEDTMKLIVKVMNNEEIPNTKATIDQTLDCTESVYEQFKSKCFTLQQAPEVGGHFSTLYNYCADGYTAETINEAIIKICG
  
Inhibitor
Name:
BDBM22125
Synonyms:
aza-peptide Michael acceptor, 5i | benzyl N-[(1S)-1-{[(2S)-1-[(2E)-N-benzyl-3-[N-(carbamoylmethyl)hydrazido]-N-methylprop-2-enamide]-1-oxopropan-2-yl]carbamoyl}ethyl]carbamate
Type:
Small organic molecule
Emp. Form.:
C28H34N6O7
Mol. Mass.:
566.6056
SMILES:
C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NN(CC(N)=O)C(=O)C=CC(=O)N(C)Cc1ccccc1 |r,w:28.28|
Structure:
Search PDB for entries with ligand similarity:
Substrate
Name:
BDBM22115
Synonyms:
Cbz-Ala-Ala-Asn-AMC
Type:
Fluorogenic substrate
Emp. Form.:
n/a
Mol. Mass.:
n/a
SMILES:
n/a
Structure: