Reaction Details Report a problem with these data
Target
Beta-secretase 1 [1-453]
Ligand
BDBM16088
Substrate
BACE Peptide Substrate
Meas. Tech.
Enzyme Inhibition Measurements
Temperature
298.15±n/a K
IC50
190±n/a nM
Comments
extracted
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:
BDBM16088
Synonyms:
(2R,4S)-4-[(4aS,12R,15S,17aS)-15-methyl-14,17-dioxo-1H,2H,3H,4H,4aH,6H,9H,11H,12H,13H,14H,15H,16H,17H,17aH-pyrido[2,3-i][,,,]cyclopentadecan-12-yl]-N-butyl-4-hydroxy-2-methylbutanamide | (2R,4S)-N-butyl-4-hydroxy-2-methyl-4-[(4aS,7E,12R,15S,17aS)-15-methyl-14,17-dioxo-2,3,4,4a,6,9,11,12,13,14,15,16,17,17a-tetradecahydro-1H-pyrido[2,3-i][1,11,4,7]dithiadiazacyclopentadecin-12-yl]butanamide | AXF | BDF488 | bicyclic macrocycle compound 52
Type:
Small organic molecule
Emp. Form.:
C24H42N4O4S2
Mol. Mass.:
514.745
SMILES:
CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CSC\C=C\CS[C@H]2CCCN[C@H]2C(=O)N[C@@H](C)C(=O)N1 |r,t:16|
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