Reaction Details Report a problem with these data
Target
Beta-secretase 1 [1-458]
Ligand
BDBM195142
Substrate
n/a
Meas. Tech.
BACE Enzyme Assay (Ex.435)
pH
4.4±n/a
IC50
30.3±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:
BDBM195142
Synonyms:
US9212153, 204,Ex. 164
Type:
Small organic molecule
Emp. Form.:
C20H25N3O4
Mol. Mass.:
371.4302
SMILES:
COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C)C2=O)C(=O)OC)CC1 |t:16,(2.8,3.94,;1.31,3.54,;.22,4.63,;-1.13,3.88,;-2.19,5.01,;-3.67,5.4,;-4.58,4.16,;-6.04,4.63,;-7.38,3.86,;-8.71,4.63,;-8.71,6.17,;-7.38,6.94,;-6.04,6.17,;-4.58,6.65,;-5.83,7.55,;-5.35,9.02,;-6.12,10.35,;-3.81,9.02,;-3.04,10.35,;-3.33,7.55,;-2,6.78,;-10.05,6.94,;-10.05,8.48,;-11.38,6.17,;-12.71,6.94,;-2.33,6.15,;-1.27,5.02,)|
Structure:
Search PDB for entries with ligand similarity: