Reaction Details Report a problem with these data
Target
Beta-secretase 1
Ligand
BDBM50328028
Substrate
n/a
Meas. Tech.
ChEMBL_665269 (CHEMBL1260850)
IC50
170±n/a nM
Citation
 Probst, GD; Bowers, S; Sealy, JM; Stupi, B; Dressen, D; Jagodzinska, BM; Aquino, J; Gailunas, A; Truong, AP; Tso, L; Xu, YZ; Hom, RK; John, V; Tung, JS; Pleiss, MA; Tucker, JA; Konradi, AW; Sham, HL; Jagodzinski, J; Toth, G; Brecht, E; Yao, N; Pan, H; Lin, M; Artis, DR; Ruslim, L; Bova, MP; Sinha, S; Yednock, TA; Gauby, S; Zmolek, W; Quinn, KP; Sauer, JM Design and synthesis of hydroxyethylamine (HEA) BACE-1 inhibitors: structure-activity relationship of the aryl region. Bioorg Med Chem Lett 20:6034-9 (2010) [PubMed]  Article 
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:
BDBM50328028
Synonyms:
CHEMBL1257891 | N-((2S,3R)-4-(1-(3-tert-butyl-5-hydroxyphenyl)cyclohexylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl)acetamide
Type:
Small organic molecule
Emp. Form.:
C28H38F2N2O3
Mol. Mass.:
488.6097
SMILES:
CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(CCCCC1)c1cc(O)cc(c1)C(C)(C)C |r|
Structure:
Search PDB for entries with ligand similarity: