Ki Summary BindingDB logo
myBDB logout
Reaction Details
Report a problem with these data
TargetBeta-secretase 1
LigandBDBM136869
Substrate/Competitorn/a
Meas. Tech.Diluted TR-FRET Assay
pH9.2±n/a
IC50 1±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:
BDBM136869
NameBDBM136869
Synonyms:US8865911, 106
TypeSmall organic molecule
Emp. Form.C26H26F2N4O2
Mol. Mass.464.507
SMILESCOc1cc(cc(c1)-c1ccc2C[C@@]3(CC[C@@H](CC3)OC(F)F)[C@]3(N=C(C)C(N)=N3)c2c1)C#N |r,wU:23.25,wD:13.13,16.20,c:30,t:26,(-3.98,4.41,;-5.32,3.64,;-5.32,2.1,;-6.65,1.33,;-6.65,-.21,;-5.32,-.98,;-3.98,-.21,;-3.98,1.33,;-2.65,-.98,;-2.65,-2.52,;-1.32,-3.29,;.02,-2.52,;1.48,-2.99,;2.39,-1.75,;3.16,-.41,;4.7,-.41,;5.47,-1.75,;4.7,-3.08,;3.16,-3.08,;7.01,-1.75,;7.78,-3.08,;9.32,-3.08,;7.01,-4.41,;1.48,-.5,;.24,.4,;.71,1.87,;-.06,3.2,;2.25,1.87,;3.02,3.2,;2.73,.4,;.02,-.98,;-1.32,-.21,;-7.98,-.98,;-9.32,-1.75,)|
Structure
Search PDB for entries with ligand similarity:Similarity to this molecule at least:
n/a