Reaction Details Report a problem with these data
Target
Beta-secretase 1 [1-458]
Ligand
BDBM195108
Substrate
n/a
Meas. Tech.
BACE Enzyme Assay (Ex.435)
pH
4.4±n/a
IC50
42.5±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:
BDBM195108
Synonyms:
US10336717, Compound 167 | US9212153, 167,Ex. 129
Type:
Small organic molecule
Emp. Form.:
C28H36N4O2
Mol. Mass.:
460.611
SMILES:
CCCc1cncc(c1)-c1ccc2CC3(CCC(CC3)OC)C3(N=C(N)N(C(C)C)C3=O)c2c1 |t:25,(-2.07,-1.74,;-2.07,-3.28,;-3.41,-4.05,;-3.41,-5.59,;-4.74,-6.36,;-4.74,-7.9,;-3.41,-8.67,;-2.07,-7.9,;-2.07,-6.36,;-.74,-8.67,;-.74,-10.21,;.59,-10.98,;1.93,-10.21,;3.39,-10.69,;4.3,-9.44,;5.64,-10.19,;6.42,-11.52,;7.91,-11.12,;6.56,-10.37,;5.79,-9.04,;8.68,-12.45,;10.22,-12.45,;3.39,-8.2,;2.49,-6.95,;3.39,-5.7,;2.62,-4.37,;4.86,-6.18,;6.19,-5.41,;7.52,-6.18,;6.19,-3.87,;4.86,-7.72,;6.19,-8.49,;1.93,-8.67,;.59,-7.9,)|
Structure:
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