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Target
Beta-secretase 1 [1-458]
Ligand
BDBM195222
Substrate
n/a
Meas. Tech.
BACE Enzyme Assay (Ex.435)
pH
4.4±n/a
IC50
14.8±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:
BDBM195222
Synonyms:
US9212153, 288,Ex. 238
Type:
Small organic molecule
Emp. Form.:
C25H27F3N4O2
Mol. Mass.:
472.5027
SMILES:
CC(C)N1C(N)=NC2(C1=O)c1cc(ccc1CC21CCC(CC1)OC(F)F)-c1cncc(F)c1 |c:5,(-.7,-12.41,;-2.18,-12.02,;-2.58,-10.53,;-3.27,-13.1,;-4.81,-13.1,;-5.58,-11.77,;-5.29,-14.57,;-4.04,-15.47,;-2.8,-14.57,;-1.46,-15.34,;-5.29,-16.38,;-6.8,-16.06,;-7.83,-17.2,;-7.35,-18.67,;-5.84,-18.99,;-4.81,-17.84,;-3.27,-17.84,;-2.8,-16.38,;-1.33,-16.85,;-.33,-18.03,;1.06,-17.34,;-.41,-16.87,;-1.42,-15.7,;2.14,-18.43,;3.63,-18.03,;4.72,-19.12,;4.03,-16.55,;-9.31,-16.8,;-9.31,-15.26,;-10.65,-14.49,;-11.98,-15.26,;-11.98,-16.8,;-13.31,-17.57,;-10.65,-17.57,)|
Structure:
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