Reaction Details Report a problem with these data
Target
Legumain
Ligand
BDBM22139
Substrate
BDBM22115
Meas. Tech.
AE Enzyme Inhibition Assay
Temperature
298.15±n/a K
IC50
70±n/a nM
Comments
extracted
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
More Info.:
Target
Name:
Legumain
Synonyms:
Asparaginyl Endopeptidase (AE)
Type:
Enzyme
Mol. Mass.:
49047.79
Organism:
Schistosoma mansoni
Description:
Q9NFY9
Residue:
429
Sequence:
MMLFSLFLISILHILLVKCQLDTNYEVSDETVSDNNKWAVLVAGSNGYPNYRHQADVCHAYHVLRSKGIKPEHIITMMYDDIAYNLMNPFPGKLFNDYNHKDWYEGVVIDYRGKKVNSKTFLKVLKGDKSAGGKVLKSGKNDDVFIYFTDHGAPGLIAFPDDELYAKQFMSTLKYLHSHKRYSKLVIYIEACESGSMFQRILPSNLSIYATTAASPTESSYGTFCDDPTITTCLADLYSYDWIVDSQTHHLTQRTLDQQYKEVKRETNLSHVQRYGDTRMGKLHVSEFQGSRDKSSTENDEPPMKPRHSIASRDIPLHTLHRQIMMTNNAEDKSFLMQILGLKLKRRDLIEDTMKLIVKVMNNEEIPNTKATIDQTLDCTESVYEQFKSKCFTLQQAPEVGGHFSTLYNYCADGYTAETINEAIIKICG
Inhibitor
Name:
BDBM22139
Synonyms:
aza-peptide Michael acceptor, 5s | benzyl N-[(1S)-1-{[(2S)-1-[(2E)-N-(carbamoylmethyl)-4-oxo-4-(1,2,3,4-tetrahydroquinolin-1-yl)but-2-enehydrazido]-1-oxopropan-2-yl]carbamoyl}ethyl]carbamate
Type:
Small organic molecule
Emp. Form.:
C29H34N6O7
Mol. Mass.:
578.6163
SMILES:
C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NN(CC(N)=O)C(=O)C=CC(=O)N1CCCc2ccccc12 |r,w:28.28|