Reaction Details Report a problem with these data
Target
Beta-secretase 1
Ligand
BDBM50579808
Substrate
n/a
Meas. Tech.
ChEMBL_2241985 (CHEMBL5156195)
IC50
2.3±n/a nM
Citation
 Rombouts, FJR; Hsiao, CC; Bache, S; De Cleyn, M; Heckmann, P; Leenaerts, J; Martinéz-Lamenca, C; Van Brandt, S; Peschiulli, A; Vos, A; Gijsen, HJM Modulating physicochemical properties of tetrahydropyridine-2-amine BACE1 inhibitors with electron-withdrawing groups: A systematic study. Eur J Med Chem 228:0 (2022) [PubMed] 
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:
BDBM50579808
Synonyms:
CHEMBL5081571
Type:
Small organic molecule
Emp. Form.:
C20H22F3N5O4S
Mol. Mass.:
485.48
SMILES:
C[C@]1(CC[C@](CF)(N=C1N)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F)S(C)(=O)=O |r,c:7|
Structure:
Search PDB for entries with ligand similarity: