Reaction Details Report a problem with these data
Target
Beta-secretase 1
Ligand
BDBM50383853
Substrate
n/a
Meas. Tech.
ChEMBL_819409 (CHEMBL2033076)
IC50
14±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:
BDBM50383853
Synonyms:
CHEMBL2031147
Type:
Small organic molecule
Emp. Form.:
C28H38FN3O4
Mol. Mass.:
499.6174
SMILES:
CC(=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:17.17,21.22,wD:13.14,4.3,19.24,(2.1,-42.18,;3.44,-42.95,;4.77,-42.17,;3.45,-44.49,;4.78,-45.25,;4.79,-46.79,;3.46,-47.56,;2.13,-46.8,;.8,-47.57,;.8,-49.11,;-.53,-49.89,;2.15,-49.88,;3.47,-49.1,;6.11,-44.47,;6.11,-42.93,;7.45,-45.24,;8.78,-44.46,;10.12,-45.23,;11.46,-44.45,;12.8,-45.21,;14.34,-45.21,;14.34,-43.67,;15.43,-42.58,;12.8,-43.67,;12.8,-46.76,;11.47,-47.54,;11.47,-49.08,;10.13,-49.85,;8.8,-49.08,;7.47,-49.85,;7.46,-51.39,;6.13,-52.16,;8.8,-52.16,;7.45,-52.93,;8.8,-47.54,;10.13,-46.77,)|
Structure:
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