Target
Beta-secretase 1
Ligand
BDBM16769
Substrate
MBPAPPC125
Meas. Tech.
BACE Enzyme Inhibition Assay
pH
4.8±n/a
Temperature
310.15±n/a K
IC50
27000±n/a nM
Citation
 Hom, RKGailunas, AFMamo, SFang, LYTung, JSWalker, DEDavis, DThorsett, EDJewett, NEMoon, JBJohn, V Design and synthesis of hydroxyethylene-based peptidomimetic inhibitors of human beta-secretase. J Med Chem 47:158-64 (2004) [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:
BDBM16769
Synonyms:
4-{[(2R,4S,5S)-2-benzyl-6-(3,5-difluorophenyl)-5-{[3-(dipropylcarbamoyl)phenyl]formamido}-4-hydroxyhexanamido]methyl}cyclohexane-1-carboxylic acid | Hydroxyethylene-Based Peptidomimetic Inhibitor, 19
Type:
Small organic molecule
Emp. Form.:
C41H51F2N3O6
Mol. Mass.:
719.8569
SMILES:
CCCN(CCC)C(=O)c1cccc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC[C@H]1CC[C@@H](CC1)C(O)=O |r,wU:18.18,43.45,wD:31.32,28.30,46.52,(-9.78,5.32,;-8.44,4.55,;-7.11,5.32,;-5.78,4.55,;-5.78,3.01,;-4.44,2.24,;-4.44,.7,;-4.44,5.32,;-4.44,6.86,;-3.11,4.55,;-3.11,3.01,;-1.77,2.24,;-.44,3.01,;-.44,4.55,;-1.77,5.32,;.89,5.32,;.89,6.86,;2.23,4.55,;3.56,5.32,;3.56,6.86,;4.65,7.95,;4.06,9.37,;5,10.59,;4.41,12.02,;6.52,10.39,;7.11,8.97,;8.64,8.77,;6.18,7.75,;4.89,4.55,;4.89,3.01,;6.23,5.32,;7.56,4.55,;7.56,3.01,;8.9,2.24,;8.9,.7,;10.23,-.07,;11.56,.7,;11.56,2.24,;10.23,3.01,;8.9,5.32,;8.9,6.86,;10.23,4.55,;11.56,5.32,;12.9,4.55,;14.23,5.32,;15.56,4.55,;15.56,3.01,;14.23,2.24,;12.9,3.01,;16.9,2.24,;18.23,3.01,;16.9,.7,)|
Structure:
Search PDB for entries with ligand similarity:
Substrate
Name:
MBPAPPC125
Synonyms:
A4 | A4_HUMAN | AD1 | APP | MBP-C125
Type:
Other Protein Type
Mol. Mass.:
13932.72
Organism:
Homo sapiens (Human)
Description:
It is the fusion protein containing the maltose-binding protein at the N-terminal end connected to the carboxyl-terminal 125 amino acids of APP (amyloid precursor protein).
Residue:
125
Sequence:
ADRGLTTRPGSGLTNIKTEEISEVKMDAEFRHDSGYEVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIATVIVITLVMLKKKQYTSIHHGVVEVDAAVTPEERHLSKMQQNGYENPTYKFFEQMQN