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Target
Beta-secretase 1
Ligand
BDBM16702
Substrate
BACE Substrate Peptide
Meas. Tech.
In Vitro BACE1 Activity Assay
pH
4.5±n/a
Temperature
295.15±n/a K
Ki
42.4±n/a nM
Citation
 McGaughey, GB; Colussi, D; Graham, SL; Lai, MT; Munshi, SK; Nantermet, PG; Pietrak, B; Rajapakse, HA; Selnick, HG; Stauffer, SR; Holloway, MK Beta-secretase (BACE-1) inhibitors: accounting for 10s loop flexibility using rigid active sites. Bioorg Med Chem Lett 17:1117-21 (2007) [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:
Human
Description:
P56817
Residue:
501
Sequence:
MAQALPWLLLWMGAGVLPAHGTQHGIRLPLRSGLGGAPLGLRLPRETDEEPEEPGRRGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFPLNQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYNIPQTDESTLMTIAYVMAAICALFMLPLCLMVCQWRCLRCLRQQHDDFADDISLLK
  
Inhibitor
Name:
BDBM16702
Synonyms:
(2R)-2-[5-(3-{[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl}-5-(N-methylmethanesulfonamido)phenyl)-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-aminium | (2R)-2-[5-(3-{[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl}-5-[methyl(methylsulfonyl)amino]phenyl)-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-aminium | tertiary carbinamine, 1
Type:
Small organic molecule
Emp. Form.:
C28H31FN5O4S
Mol. Mass.:
552.64
SMILES:
C[C@@H](NC(=O)c1cc(cc(c1)-c1nnc(o1)[C@](C)([NH3+])Cc1ccccc1)N(C)S(C)(=O)=O)c1ccc(F)cc1 |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