Reaction Details Report a problem with these data
Target
Beta-secretase 1 [1-458]
Ligand
BDBM195092
Substrate
n/a
Meas. Tech.
BACE Enzyme Assay (Ex.435)
pH
4.4±n/a
IC50
12.9±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:
BDBM195092
Synonyms:
US10336717, Compound 141 | US9212153, 141,Ex. 106
Type:
Small organic molecule
Emp. Form.:
C27H28N4O2S
Mol. Mass.:
472.602
SMILES:
COC1CCC2(Cc3ccc(cc3C22N=C(N)N(Cc3ccccc3)C2=O)-c2cncs2)CC1 |t:16,(-11.33,-3.04,;-12.82,-2.64,;-13.21,-1.16,;-14.7,-1.55,;-15.48,-.22,;-16.81,.55,;-17.72,-.7,;-19.18,-.22,;-20.52,-.99,;-21.85,-.22,;-21.85,1.32,;-20.52,2.09,;-19.18,1.32,;-17.72,1.79,;-18.62,3.04,;-17.72,4.28,;-18.49,5.62,;-16.25,3.81,;-15.16,4.9,;-13.68,4.5,;-13.28,3.01,;-11.79,2.61,;-10.7,3.7,;-11.1,5.19,;-12.59,5.59,;-16.25,2.27,;-14.77,1.87,;-23.18,2.09,;-23.18,3.63,;-24.65,4.1,;-25.55,2.86,;-24.65,1.61,;-15.33,.94,;-14.55,-.39,)|
Structure:
Search PDB for entries with ligand similarity: