Reaction Details Report a problem with these data
Target
Beta-secretase 1 [1-453]
Ligand
BDBM16077
Substrate
BACE Peptide Substrate
Meas. Tech.
Enzyme Inhibition Measurements
pH
4.5±n/a
Temperature
295.15±n/a K
IC50
120±n/a nM
Citation
 Hanessian, S; Yang, G; Rondeau, JM; Neumann, U; Betschart, C; Tintelnot-Blomley, M Structure-based design and synthesis of macroheterocyclic peptidomimetic inhibitors of the aspartic protease beta-site amyloid precursor protein cleaving enzyme (BACE). J Med Chem 49:4544-67 (2006) [PubMed]  Article 
Target
Name:
Beta-secretase 1 [1-453]
Synonyms:
ASP2 | Asp 2 | Aspartyl protease 2 | BACE | BACE1 | BACE1_HUMAN | Beta-site APP cleaving enzyme 1 | Beta-site amyloid precursor protein cleaving enzyme 1 | KIAA1149 | Memapsin-2 | Membrane-associated aspartic protease 2 | beta-Secretase (BACE-1)
Type:
Enzyme
Mol. Mass.:
50193.81
Organism:
Homo sapiens (Human)
Description:
Recombinant human BACE (SwissProt accession number P56817, amino acids 1-453 + a thrombin-cleavable C-kappa tag) was produced in-house using Sf9 insect cells.
Residue:
453
Sequence:
MAQALPWLLLWMGAGVLPAHGTQHGIRLPLRSGLGGAPLGLRLPRETDEEPEEPGRRGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFPLNQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYNIPQTDES
  
Inhibitor
Name:
BDBM16077
Synonyms:
(2R,4S,5S)-N-butyl-5-[(2S)-2-[(2S)-2-acetamido-4-methylpentanamido]propanamido]-4-hydroxy-2,7-dimethyloctanamide | open-chain analog 103
Type:
Small organic molecule
Emp. Form.:
C25H48N4O5
Mol. Mass.:
484.6724
SMILES:
CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(C)=O |r|
Structure:
Search PDB for entries with ligand similarity:
Substrate
Name:
BACE Peptide Substrate
Synonyms:
n/a
Type:
Peptide
Mol. Mass.:
1917.56
Organism:
n/a
Description:
Peptide substrates were obtained from Bachem (Bubendorf, Switzerland).
Residue:
17
Sequence:
MCASEVNLDAEFKDNPH