Reaction Details Report a problem with these data
Target
Beta-secretase 1 [1-458]
Ligand
BDBM195239
Substrate
n/a
Meas. Tech.
BACE Enzyme Assay (Ex.435)
pH
4.4±n/a
IC50
4.7±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:
BDBM195239
Synonyms:
US9212153, 304,Ex. 253
Type:
Small organic molecule
Emp. Form.:
C25H32N4O3
Mol. Mass.:
436.5466
SMILES:
COC1CCC2(Cc3ccc(cc3C22NC(N)N(CCC(N)=O)C2=O)C#CC2CC2)CC1 |(5.32,-8.06,;3.78,-8.06,;3.01,-6.73,;1.53,-7.13,;.75,-5.8,;-.6,-5.05,;-1.5,-6.3,;-2.97,-5.82,;-4.3,-6.59,;-5.63,-5.82,;-5.63,-4.28,;-4.3,-3.51,;-2.97,-4.28,;-1.5,-3.8,;-2.41,-2.56,;-1.5,-1.31,;-2.27,.02,;-.04,-1.79,;1.05,-.7,;2.54,-1.1,;3.63,-.01,;5.12,-.41,;3.23,1.48,;-.04,-3.33,;1.3,-4.1,;-6.97,-3.51,;-8.3,-2.74,;-9.63,-1.97,;-10.4,-.64,;-11.17,-1.97,;.89,-4.65,;1.67,-5.98,)|
Structure:
Search PDB for entries with ligand similarity: