Reaction Details Report a problem with these data
Target
Beta-secretase 1 [1-454]
Ligand
BDBM195494
Substrate
n/a
Meas. Tech.
Fluorescence Quench Assay
pH
4.4±n/a
IC50
107±n/a nM
Comments
extracted
Citation
 Bukhtiyarov, Y; Cacatian, S; Dillard, LW; Dorner-Ciossek, C; Fuchs, K; Jia, L; Lala, DS; Morales-Ramos, A; Reeves, J; Singh, SB; Venkatraman, S; Xu, Z; Yuan, J; Zhao, Y; Zheng, Y; Rast, G Inhibitors of beta-secretase US Patent  US9526727 Publication Date 12/27/2016 
Target
Name:
Beta-secretase 1 [1-454]
Synonyms:
BACE | BACE1 | BACE1_HUMAN | Beta-secretase 1 (BACE1) | KIAA1149
Type:
Protein
Mol. Mass.:
50294.92
Organism:
Homo sapiens (Human)
Description:
Human BACE1 truncation (1-454 aa)
Residue:
454
Sequence:
MAQALPWLLLWMGAGVLPAHGTQHGIRLPLRSGLGGAPLGLRLPRETDEEPEEPGRRGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFPLNQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYNIPQTDEST
  
Inhibitor
Name:
BDBM195494
Synonyms:
US9212153, 158,Ex. 121 | US9526727, Comparison Example Table 2, 2''-amino-4-methoxy-5''-oxo-1''-(propan-2-yl)-1'',5''-dihydro-3'H-dispiro[cyclohexane-1,2'-indene-1',4''-imidazole]-6'-carbonitrile
Type:
Small organic molecule
Emp. Form.:
C21H26N4O2
Mol. Mass.:
366.4567
SMILES:
COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C(C)C)C2=O)C#N)CC1 |t:16,(4.25,-6.47,;2.92,-7.24,;1.59,-6.47,;.5,-7.56,;-.84,-6.8,;-2.38,-6.8,;-3.29,-8.04,;-4.75,-7.57,;-6.08,-8.34,;-7.42,-7.57,;-7.42,-6.03,;-6.08,-5.26,;-4.75,-6.03,;-3.29,-5.55,;-4.19,-4.3,;-3.29,-3.06,;-4.06,-1.72,;-1.82,-3.53,;-.73,-2.45,;.75,-2.84,;-1.13,-.96,;-1.82,-5.07,;-.33,-5.47,;-8.75,-5.26,;-10.09,-6.03,;-1.29,-5.71,;.05,-6.47,)|
Structure:
Search PDB for entries with ligand similarity: