Reaction Details Report a problem with these data
Target
Beta-secretase 1 [1-460]
Ligand
BDBM136947
Substrate
n/a
Meas. Tech.
FRET Assay
IC50
6.10±n/a nM
Citation
 Csjernyik, G; Karlstrom, S; Kers, A; Kolmodin, K; Nylof, M; Ohberg, L; Rakos, L; Sandberg, L; Sehgelmeble, F; Soderman, P; Swahn, B; Von Berg, S Compounds and their use as BACE inhibitors US Patent  US9918985 Publication Date 3/20/2018 
Target
Name:
Beta-secretase 1 [1-460]
Synonyms:
BACE | BACE1 | BACE1_HUMAN | Beta-secretase 1 (BACE1) | Beta-secretase 1 (aa 1-460) | KIAA1149
Type:
Protein
Mol. Mass.:
50987.78
Organism:
Homo sapiens (Human)
Description:
P56817[1-460]
Residue:
460
Sequence:
MAQALPWLLLWMGAGVLPAHGTQHGIRLPLRSGLGGAPLGLRLPRETDEEPEEPGRRGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFPLNQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYNIPQTDESTLMTIAY
  
Inhibitor
Name:
BDBM136947
Synonyms:
US10231967, Example 96 | US8865911, 97 Isomer 2 | US9918985, Example 97 Isomer 2
Type:
Small organic molecule
Emp. Form.:
C27H30N4O2
Mol. Mass.:
442.5527
SMILES:
COCc1cc(cc(c1)-c1ccc2C[C@@]3(CC[C@@H](CC3)OC)C3(N=C(C)C(N)=N3)c2c1)C#N |r,wD:14.14,17.21,c:29,t:25,(-3.21,4.62,;-3.21,3.08,;-4.55,2.31,;-4.55,.77,;-5.88,,;-5.88,-1.54,;-4.55,-2.31,;-3.21,-1.54,;-3.21,,;-1.88,-2.31,;-1.88,-3.85,;-.55,-4.62,;.79,-3.85,;2.25,-4.33,;3.16,-3.08,;3.93,-1.75,;5.47,-1.75,;6.24,-3.08,;5.47,-4.41,;3.93,-4.41,;7.78,-3.08,;8.87,-1.99,;2.25,-1.83,;1.01,-.93,;1.48,.54,;.71,1.87,;3.02,.54,;3.79,1.87,;3.5,-.93,;.79,-2.31,;-.55,-1.54,;-7.21,-2.31,;-8.55,-3.08,)|
Structure:
Search PDB for entries with ligand similarity: