Reaction Details Report a problem with these data
Target
Beta-secretase 1 [1-458]
Ligand
BDBM195128
Substrate
n/a
Meas. Tech.
BACE Enzyme Assay (Ex.434)
pH
4.5±n/a
Temperature
298.15±n/a K
IC50
1.9±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:
BDBM195128
Synonyms:
US10336717, Compound 188 | US9212153, 188,Ex. 149
Type:
Small organic molecule
Emp. Form.:
C23H25FN4O2
Mol. Mass.:
408.4686
SMILES:
COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C)C2=O)-c2cncc(F)c2)CC1 |t:16,(9.98,-8.72,;8.65,-9.49,;7.31,-8.72,;6.22,-9.81,;4.88,-9.05,;3.34,-9.05,;2.44,-10.29,;.97,-9.82,;-.36,-10.59,;-1.69,-9.82,;-1.69,-8.28,;-.36,-7.51,;.97,-8.28,;2.44,-7.8,;1.19,-6.9,;1.67,-5.43,;.9,-4.1,;3.21,-5.43,;3.98,-4.1,;3.69,-6.9,;5.02,-7.67,;-3.03,-7.51,;-3.03,-5.97,;-4.36,-5.2,;-5.69,-5.97,;-5.69,-7.51,;-7.03,-8.28,;-4.36,-8.28,;4.43,-7.96,;5.77,-8.72,)|
Structure:
Search PDB for entries with ligand similarity: