Reaction Details Report a problem with these data
Target
Beta-secretase 1 [1-458]
Ligand
BDBM195120
Substrate
n/a
Meas. Tech.
BACE Enzyme Assay (Ex.434)
pH
4.5±n/a
Temperature
298.15±n/a K
IC50
1.1±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:
BDBM195120
Synonyms:
US9212153, 180,Ex. 141
Type:
Small organic molecule
Emp. Form.:
C26H25N5O2
Mol. Mass.:
439.509
SMILES:
COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C)C2=O)-c2cc(cc(c2)[N+]#[C-])C#N)CC1 |t:16,(9.71,-7.19,;8.93,-8.51,;7.39,-8.5,;6.63,-7.17,;5.09,-7.16,;4.31,-8.48,;3.41,-7.23,;1.95,-7.7,;.62,-6.92,;-.72,-7.68,;-.73,-9.22,;.6,-10,;1.94,-9.24,;3.4,-9.72,;2.48,-10.96,;3.38,-12.22,;2.9,-13.68,;4.85,-11.75,;6.09,-12.66,;4.86,-10.21,;6.11,-9.31,;-2.07,-9.98,;-3.4,-9.2,;-4.74,-9.96,;-4.75,-11.5,;-3.42,-12.28,;-2.08,-11.52,;-3.43,-13.82,;-3.44,-15.36,;-6.07,-9.18,;-7.39,-8.41,;5.13,-9.61,;6.61,-9.83,)|
Structure:
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