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Target
Beta-secretase 1 [1-458]
Ligand
BDBM195045
Substrate
n/a
Meas. Tech.
BACE Enzyme Assay (Ex.434)
pH
4.5±n/a
Temperature
298.15±n/a K
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:
BDBM195045
Synonyms:
US9212153, 100,Ex. 66
Type:
Small organic molecule
Emp. Form.:
C24H24F2N4O2
Mol. Mass.:
438.4698
SMILES:
CN1OC2(N=C1N)c1cc(ccc1CC21CCC(CC1)OC(F)F)-c1cccc(c1)[N+]#[C-] |c:4,(12.41,-5.87,;11.78,-7.27,;12.55,-8.61,;11.52,-9.75,;10.11,-9.13,;10.28,-7.59,;9.13,-6.56,;10.49,-10.9,;8.95,-10.9,;8.18,-12.23,;8.95,-13.56,;10.49,-13.56,;11.26,-12.23,;12.77,-11.91,;12.93,-10.38,;14.41,-9.95,;15.9,-10.38,;16.67,-9.04,;15.19,-9.47,;13.7,-9.04,;18,-9.81,;19.34,-9.04,;20.67,-9.81,;19.34,-7.5,;6.64,-12.23,;5.87,-13.56,;4.33,-13.56,;3.56,-12.23,;4.48,-11.15,;5.87,-10.9,;3.8,-9.99,;3.13,-8.82,)|
Structure:
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