Reaction Details Report a problem with these data
Target
Beta-secretase 1
Ligand
BDBM160708
Substrate
n/a
Meas. Tech.
Fluorescence Quenching Assay (FRET)
pH
4.4±n/a
IC50
13±n/a nM
Comments
extracted
Citation
 Dillard, LW; Yuan, J; Leftheris, K; Venkatraman, S; Wu, G; Jia, L; Xu, Z; Cacatian, S; Morales-Ramos, A; Singh, SB; Zheng, Y Inhibitors of beta-secretase US Patent  US9045500 Publication Date 6/2/2015 
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:
BDBM160708
Synonyms:
US9045500, 34
Type:
Small organic molecule
Emp. Form.:
C27H31FN2O
Mol. Mass.:
418.5462
SMILES:
COC1CCC2(Cc3ccc(CCC4CC4)cc3C22N=C(N)c3c2cccc3F)CC1 |t:22,(8.61,-1.98,;7.27,-2.75,;5.94,-1.98,;4.85,-3.07,;3.51,-2.3,;1.97,-2.3,;1.07,-3.55,;-.4,-3.07,;-1.73,-3.84,;-3.07,-3.07,;-3.07,-1.53,;-4.4,-.76,;-5.73,-1.53,;-7.07,-.76,;-7.84,.57,;-8.61,-.76,;-1.73,-.76,;-.4,-1.53,;1.07,-1.06,;-.13,-.09,;.42,1.35,;-.35,2.68,;1.96,1.27,;2.36,-.22,;3.85,-.62,;4.93,.47,;4.54,1.96,;3.05,2.36,;2.65,3.84,;3.06,-1.22,;4.4,-1.98,)|
Structure:
Search PDB for entries with ligand similarity: