Reaction Details Report a problem with these data
Target
Isoform C of Beta-secretase 1 (BACE-I-457)
Ligand
BDBM113352
Substrate
n/a
Meas. Tech.
BACE Assay
IC50
5±n/a nM
Citation
 Cacatian, S; Claremon, DA; Dillard, LW; Fuchs, K; Heine, N; Jia, L; Leftheris, K; McKeever, B; Morales-Ramos, A; Singh, SB; Venkatraman, S; Wu, G; Wu, Z; Xu, Z; Yuan, J; Zheng, Y Inhibitors of beta-secretase US Patent  US8633212 Publication Date 1/21/2014 
Target
Name:
Isoform C of Beta-secretase 1 (BACE-I-457)
Synonyms:
BACE | BACE1 | BACE1_HUMAN | Beta-secretase 1 (BACE) | Beta-secretase 1 (BACE-I-457) | KIAA1149
Type:
Enzyme
Mol. Mass.:
51006.30
Organism:
Homo sapiens (Human)
Description:
P56817-3
Residue:
457
Sequence:
MAQALPWLLLWMGAGVLPAHGTQHGIRLPLRSGLGGAPLGLRLPRETDEEPEEPGRRGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFPLNQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYNIPQTDESTLMTIAYVMAAICALFMLPLCLMVCQWCCLRCLRQQHDDFADDISLLK
  
Inhibitor
Name:
BDBM113352
Synonyms:
US10336717, Compound 524 | US8633212, 524 | US9212153, 524
Type:
Small organic molecule
Emp. Form.:
C24H27N3O4
Mol. Mass.:
421.4889
SMILES:
CO[C@H]1CC[C@@]2(Cc3ccc(cc3C22N=C(N)N(CC(O)=O)C2=O)C#CC2CC2)CC1 |r,wD:5.5,2.1,t:16,(7.98,-3.71,;7.21,-2.37,;5.67,-2.37,;4.9,-1.04,;3.36,-1.04,;2.59,-2.37,;1.69,-3.62,;.22,-3.14,;-1.11,-3.91,;-2.44,-3.14,;-2.44,-1.6,;-1.11,-.83,;.22,-1.6,;1.69,-1.13,;.44,-.22,;.92,1.24,;.15,2.58,;2.46,1.24,;3.23,2.58,;4.77,2.58,;5.54,3.91,;5.54,1.24,;2.93,-.22,;4.47,-.22,;-3.78,-.83,;-5.11,-.06,;-6.44,.71,;-7.21,2.04,;-7.98,.71,;3.36,-3.71,;4.9,-3.71,)|
Structure:
Search PDB for entries with ligand similarity: