Reaction Details Report a problem with these data
Target
Beta-secretase 1
Ligand
BDBM16693
Substrate
BACE Substrate Peptide
Meas. Tech.
In Vitro BACE1 Activity Assay
pH
4.5±n/a
Temperature
295.15±n/a K
IC50
7±n/a nM
Citation
 Stachel, SJ; Coburn, CA; Sankaranarayanan, S; Price, EA; Wu, G; Crouthamel, M; Pietrak, BL; Huang, Q; Lineberger, J; Espeseth, AS; Jin, L; Ellis, J; Holloway, MK; Munshi, S; Allison, T; Hazuda, D; Simon, AJ; Graham, SL; Vacca, JP Macrocyclic inhibitors of beta-secretase: functional activity in an animal model. J Med Chem 49:6147-50 (2006) [PubMed]  Article 
Target
Name:
Beta-secretase 1
Synonyms:
ASP2 | Asp 2 | Aspartyl protease 2 | BACE | BACE1 | BACE1_HUMAN | Beta-secretase (BACE) | Beta-secretase 1 | Beta-secretase 1 (BACE 1) | Beta-secretase 1 (BACE-1) | Beta-secretase 1 (BACE1) | 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) | beta-Secretase (BACE1)
Type:
Protein
Mol. Mass.:
55755.10
Organism:
Homo sapiens (Human)
Description:
P56817
Residue:
501
Sequence:
MAQALPWLLLWMGAGVLPAHGTQHGIRLPLRSGLGGAPLGLRLPRETDEEPEEPGRRGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFPLNQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYNIPQTDESTLMTIAYVMAAICALFMLPLCLMVCQWRCLRCLRQQHDDFADDISLLK
  
Inhibitor
Name:
BDBM16693
Synonyms:
1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-(N-methylmethanesulfonamido)-3-N-[(2S)-1-{[(1S)-1-[(2-methylpropyl)carbamoyl]propyl]amino}-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide | 5-Substituted isophthalamide, 2 | psi[CH2NH] reduced amide isostere, 4c
Type:
Small organic molecule
Emp. Form.:
C35H46FN5O5S
Mol. Mass.:
667.834
SMILES:
CC[C@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccc(F)cc1)N(C)S(C)(=O)=O)C(=O)NCC(C)C |r|
Structure:
Search PDB for entries with ligand similarity:
Substrate
Name:
BACE Substrate Peptide
Synonyms:
BACE-1 Substrate Peptide
Type:
Peptide
Mol. Mass.:
1557.77
Organism:
n/a
Description:
It is a coumarin (CM)-labeled peptide containing an optimized cleavage sequence NFEV.
Residue:
12
Sequence:
CMREVNFEVEFR