Reaction Details Report a problem with these data
Target
Beta-secretase 1
Ligand
BDBM50383855
Substrate
n/a
Meas. Tech.
ChEMBL_819409 (CHEMBL2033076)
IC50
2±n/a nM
Citation
 Monenschein, H; Horne, DB; Bartberger, MD; Hitchcock, SA; Nguyen, TT; Patel, VF; Pennington, LD; Zhong, W Structure guided P1' modifications of HEA derivedß-secretase inhibitors for the treatment of Alzheimer's disease. Bioorg Med Chem Lett 22:3607-11 (2012) [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:
BDBM50383855
Synonyms:
CHEMBL2031149
Type:
Small organic molecule
Emp. Form.:
C29H40FN3O5
Mol. Mass.:
529.6434
SMILES:
COCC(=O)N[C@@H](Cc1ccc(F)cc1)[C@H](O)CN[C@H]1C[C@]2(C[C@H](O)C2)Oc2ncc(CC(C)(C)C)cc12 |r,wU:19.19,wD:15.16,6.5,21.22,23.24,(30.27,-40.49,;31.6,-41.26,;31.61,-42.8,;32.95,-43.56,;34.28,-42.78,;32.96,-45.1,;34.29,-45.86,;34.3,-47.4,;32.97,-48.18,;31.64,-47.41,;30.31,-48.19,;30.31,-49.73,;28.98,-50.51,;31.66,-50.49,;32.98,-49.71,;35.62,-45.09,;35.62,-43.55,;36.96,-45.85,;38.29,-45.08,;39.63,-45.84,;40.97,-45.06,;42.31,-45.83,;42.31,-44.29,;43.85,-44.29,;44.94,-43.2,;43.85,-45.83,;42.31,-47.38,;40.98,-48.15,;40.98,-49.7,;39.64,-50.47,;38.31,-49.7,;36.97,-50.47,;36.97,-52.01,;35.64,-52.77,;38.31,-52.78,;36.96,-53.54,;38.31,-48.15,;39.64,-47.38,)|
Structure:
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