Ki Summary BindingDB logo
myBDB logout
Reaction Details
Report a problem with these data
TargetBeta-secretase 1
LigandBDBM136850
Substrate/Competitorn/a
Meas. Tech.Diluted TR-FRET Assay
pH9.2±n/a
IC50 2.2±n/a nM
Commentsextracted
Citation Csjernyik, GKarlstrom, SKers, AKolmodin, KNylof, MOhberg, LRakos, LSandberg, LSehgelmeble, FSoderman, PSwahn, BVon Berg, S Compounds and their use as BACE inhibitors US Patent US8865911 Publication Date 10/21/2014
More Info.:Get all data from this article,  Assay Method
 
Beta-secretase 1
Name:Beta-secretase (BACE)
Synonyms:ASP2 | Asp 2 | Aspartyl protease 2 | BACE | BACE1 | Beta-secretase 1 (BACE 1) | Beta-secretase 1 (BACE-1) | Beta-secretase 1 (BACE1) | Beta-site APP cleaving enzyme 1 | Beta-site amyloid precursor protein cleaving enzyme 1 | KIAA1149 | Memapsin-2 | Membrane-associated aspartic protease 2 | beta-Secretase (BACE-1) | beta-Secretase (BACE1)
Type:Protein
Mol. Mass.:55701.04
Organism:Homo sapiens (Human)
Description:P56817
Residue:501
Sequence:
MAQALPWLLLWMGAGVLPAHGTQHGIRLPLRSGLGGAPLGLRLPRETDEEPEEPGRRGSF
VEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSST
YRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGIL
GLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFPLNQSEVLASVGGSMIIGGI
DHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKK
VFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRIT
ILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSAC
HVHDEFRTAAVEGPFVTLDMEDCGYNIPQTDESTLMTIAYVMAAICALFMLPLCLMVCQW
RCLRCLRQQHDDFADDISLLK
Blast this sequence in BindingDB or PDB
  Blast E-value cutoff:
BDBM136850
NameBDBM136850
Synonyms:US8865911, 87
TypeSmall organic molecule
Emp. Form.C26H27FN4O2
Mol. Mass.446.5166
SMILESCO[C@H]1CC[C@@]2(Cc3ccc(cc3[C@@]22N=C(C)C(N)=N2)-c2cc(OC)c(F)c(c2)C#N)CC1 |r,wU:13.15,wD:5.5,2.1,c:20,t:16,(8.55,-4.03,;7.78,-2.7,;6.24,-2.7,;5.47,-1.36,;3.93,-1.36,;3.16,-2.7,;2.25,-3.94,;.79,-3.47,;-.55,-4.23,;-1.88,-3.47,;-1.88,-1.93,;-.55,-1.16,;.79,-1.93,;2.25,-1.45,;1.01,-.54,;1.48,.92,;.71,2.25,;3.02,.92,;3.79,2.25,;3.5,-.54,;-3.21,-1.16,;-4.55,-1.93,;-5.88,-1.16,;-7.21,-1.93,;-8.55,-1.16,;-5.88,.38,;-7.21,1.15,;-4.55,1.15,;-3.21,.38,;-4.55,2.69,;-4.55,4.23,;3.93,-4.03,;5.47,-4.03,)|
Structure
Search PDB for entries with ligand similarity:Similarity to this molecule at least:
n/a