Reaction Details Report a problem with these data
Target
Beta-secretase 1 [1-458]
Ligand
BDBM195501
Substrate
n/a
Meas. Tech.
BACE Enzyme Assay (Ex.434)
pH
4.5±n/a
Temperature
298.15±n/a K
IC50
2.2±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:
BDBM195501
Synonyms:
US9212153, 147,Ex. 111
Type:
Small organic molecule
Emp. Form.:
C25H31N3O2
Mol. Mass.:
405.5325
SMILES:
COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C)C2=O)C#CC2CCCC2)CC1 |t:16,(5.64,-13.28,;4.3,-14.05,;2.97,-13.28,;1.88,-14.37,;.54,-13.61,;-1,-13.61,;-1.9,-14.85,;-3.37,-14.38,;-4.7,-15.15,;-6.03,-14.38,;-6.03,-12.84,;-4.7,-12.07,;-3.37,-12.84,;-1.9,-12.36,;-3.15,-11.45,;-2.67,-9.99,;-3.76,-8.9,;-1.13,-9.99,;-.36,-8.66,;-.66,-11.45,;.68,-12.22,;-7.37,-12.07,;-8.7,-11.3,;-10.03,-10.53,;-9.95,-8.99,;-11.39,-8.44,;-12.36,-9.63,;-11.52,-10.92,;.09,-12.52,;1.43,-13.28,)|
Structure:
Search PDB for entries with ligand similarity: