Reaction Details Report a problem with these data
Target
Legumain
Ligand
BDBM22145
Substrate
BDBM22115
Meas. Tech.
AE Enzyme Inhibition Assay
Temperature
298.15±n/a K
IC50
2.8±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 
Target
Name:
Legumain
Synonyms:
Asparaginyl Endopeptidase (AE) | Legumain-like protease precursor
Type:
Enzyme
Mol. Mass.:
49038.15
Organism:
Ixodes ricinus
Description:
IrAE was expressed and produced in Pichia pastoris.
Residue:
441
Sequence:
MLSLRSILSLLALASLFLVASGTSVPTSKSQASADAKLWALLVAGSNGYYNYRHQADICHAYHVLHNHGIPDERIVVMMYDDIAHDPSNPTPGIIINHLNGSNVYAGVPKDYTGDLVTPKNFLSILQGKKIKGGSGKVIASGPNDHVFVFFADHGAPGLIAFPNDDLQATNLSRVIKRMHKQKKFGKLVFYVEACESGSMFENLLPDDINVYATTAANSDESSYACYYDDLRQTYLGDVYSVNWMEDSDREDLHKETLLKQFKIVRSETNTSHVMEFGDLKIANLKVSEFQGAKSTPPIVLPKAPLDAVDSRDVPIAIVRKKLQKATDPQIKLSLKHELDQMLRNRAFLKEKMVEIVSFVALGDAEKTEQLLKAKIPLRDHTCYEQAVRYFDTTCFELSANPHALAHLRLLVNMCEEKISVSEIREAMDNVCTHPTVIGIV
  
Inhibitor
Name:
BDBM22145
Synonyms:
Biotinylated Michael acceptor, 12 | ethyl (2E)-4-[(2S)-2-[(2S)-2-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}propanamido]-N'-(carbamoylmethyl)propanehydrazido]-4-oxobut-2-enoate
Type:
Small organic molecule
Emp. Form.:
C24H37N7O8S
Mol. Mass.:
583.658
SMILES:
[H][C@]12CS[C@@H](CCCCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)NN(CC(N)=O)C(=O)C=CC(=O)OCC)[C@@]1([H])NC(=O)N2 |r,w:29.28|
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: