Reaction Details Report a problem with these data
Target
Beta-secretase 1 [1-458]
Ligand
BDBM195213
Substrate
n/a
Meas. Tech.
BACE Enzyme Assay (Ex.435)
pH
4.4±n/a
IC50
13.5±n/a nM
Comments
extracted
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  US9212153 Publication Date 12/15/2015 
Target
Name:
Beta-secretase 1 [1-458]
Synonyms:
BACE | BACE1 | BACE1_HUMAN | Beta-secretase 1 (aa 1-458) | KIAA1149
Type:
n/a
Mol. Mass.:
50753.53
Organism:
Homo sapiens (Human)
Description:
Truncation 1-458 aa with His-tag at C-terminus
Residue:
458
Sequence:
MAQALPWLLLWMGAGVLPAHGTQHGIRLPLRSGLGGAPLGLRLPRETDEEPEEPGRRGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFPLNQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYNIPQTDESTLMTI
  
Inhibitor
Name:
BDBM195213
Synonyms:
US10336717, Compound 279 | US9212153, 279,Ex. 230
Type:
Small organic molecule
Emp. Form.:
C23H29F2N3O2
Mol. Mass.:
417.4921
SMILES:
CN1C(N)=NC2(C1=O)c1cc(CCC3CC3)ccc1C[C@@]21CC[C@@H](CC1)OC(F)F |r,wD:20.22,23.30,c:3,(3.92,-1.69,;3.15,-3.03,;1.61,-3.03,;.84,-1.69,;1.13,-4.49,;2.38,-5.4,;3.62,-4.49,;5.16,-4.49,;.91,-5.87,;-.42,-5.1,;-1.75,-5.87,;-3.09,-5.1,;-4.42,-5.87,;-5.76,-5.1,;-7.09,-4.33,;-7.09,-5.87,;-1.75,-7.41,;-.42,-8.18,;.91,-7.41,;2.38,-7.89,;3.28,-6.64,;4.05,-5.31,;5.59,-5.31,;6.36,-6.64,;5.59,-7.98,;4.05,-7.98,;7.9,-6.64,;8.67,-5.31,;10.21,-5.31,;7.9,-3.97,)|
Structure:
Search PDB for entries with ligand similarity: