Reaction Details Report a problem with these data
Target
Beta-secretase 1 [1-458]
Ligand
BDBM195091
Substrate
n/a
Meas. Tech.
BACE Enzyme Assay (Ex.435)
pH
4.4±n/a
IC50
4.5±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:
BDBM195091
Synonyms:
US10336717, Compound 140 | US9212153, 140,Ex. 105
Type:
Small organic molecule
Emp. Form.:
C29H29FN4O2
Mol. Mass.:
484.5646
SMILES:
COC1CCC2(Cc3ccc(cc3C22N=C(N)N(Cc3ccccc3)C2=O)-c2cncc(F)c2)CC1 |t:16,(10.04,-5.86,;8.95,-6.95,;7.46,-6.55,;6.37,-7.64,;5.04,-6.88,;3.5,-6.88,;2.59,-8.13,;1.13,-7.65,;-.21,-8.42,;-1.54,-7.65,;-1.54,-6.11,;-.21,-5.34,;1.13,-6.11,;2.59,-5.63,;1.69,-4.39,;2.59,-3.14,;1.82,-1.81,;4.06,-3.62,;5.14,-2.53,;6.63,-2.93,;7.03,-4.42,;8.52,-4.81,;9.61,-3.73,;9.21,-2.24,;7.72,-1.84,;4.06,-5.16,;5.54,-5.56,;-2.87,-5.34,;-2.87,-3.7,;-4.3,-2.88,;-5.72,-3.7,;-5.72,-5.34,;-7.14,-6.16,;-4.3,-6.16,;4.59,-5.79,;5.92,-6.55,)|
Structure:
Search PDB for entries with ligand similarity: