Reaction Details Report a problem with these data
Target
Beta-secretase 1 [1-458]
Ligand
BDBM195143
Substrate
n/a
Meas. Tech.
BACE Enzyme Assay (Ex.434)
pH
4.5±n/a
Temperature
298.15±n/a K
IC50
4.9±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:
BDBM195143
Synonyms:
US9212153, 205,Ex. 165
Type:
Small organic molecule
Emp. Form.:
C21H22F3N3O2
Mol. Mass.:
405.4135
SMILES:
COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C)C2=O)C#CC(F)(F)F)CC1 |t:16,(3.73,1.22,;2.4,.45,;1.07,1.22,;-.04,.15,;-1.36,.96,;-2.9,.96,;-3.8,-.29,;-5.27,.19,;-6.6,-.58,;-7.93,.19,;-7.93,1.73,;-6.6,2.5,;-5.27,1.73,;-3.8,2.21,;-4.71,3.45,;-3.8,4.7,;-4.57,6.03,;-2.34,4.22,;-1,4.99,;-2.34,2.68,;-.85,2.28,;-9.27,2.5,;-10.6,3.27,;-11.94,4.04,;-12.71,5.37,;-13.02,2.95,;-13.48,4.04,;-1.79,2.03,;-.47,1.22,)|
Structure:
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