Reaction Details Report a problem with these data
Target
Beta-secretase 1
Ligand
BDBM195506
Substrate
n/a
Meas. Tech.
BACE Assay
IC50
2.40±n/a nM
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  US10336717 Publication Date 7/2/2019 
Target
Name:
Beta-secretase 1
Synonyms:
ASP2 | Asp 2 | Aspartyl protease 2 | BACE | BACE1 | BACE1_HUMAN | Beta-secretase (BACE) | Beta-secretase 1 | 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.:
55755.10
Organism:
Homo sapiens (Human)
Description:
P56817
Residue:
501
Sequence:
MAQALPWLLLWMGAGVLPAHGTQHGIRLPLRSGLGGAPLGLRLPRETDEEPEEPGRRGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFPLNQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYNIPQTDESTLMTIAYVMAAICALFMLPLCLMVCQWRCLRCLRQQHDDFADDISLLK
  
Inhibitor
Name:
BDBM195506
Synonyms:
US10336717, Compound 99 | US9212153, 99,Ex. 65
Type:
Small organic molecule
Emp. Form.:
C22H25F2N3O2
Mol. Mass.:
401.4496
SMILES:
CN1OC2(N=C1N)c1cc(ccc1CC21CCC(CC1)OC(F)F)C#CC1CC1 |c:4,(11.7,-9.34,;11.08,-10.74,;11.85,-12.08,;10.82,-13.22,;9.41,-12.59,;9.57,-11.06,;8.43,-10.03,;9.79,-14.37,;8.25,-14.37,;7.48,-15.7,;8.25,-17.03,;9.79,-17.03,;10.56,-15.7,;12.06,-15.38,;12.22,-13.85,;13.7,-13.42,;15.19,-13.85,;15.96,-12.51,;14.48,-12.94,;12.99,-12.51,;17.3,-13.28,;17.3,-14.44,;18.3,-15.02,;16.21,-15.53,;5.94,-15.7,;4.4,-15.7,;2.86,-15.7,;1.52,-14.93,;1.52,-16.47,)|
Structure:
Search PDB for entries with ligand similarity: