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Target
Beta-secretase 1
Ligand
BDBM50313901
Substrate
n/a
Meas. Tech.
ChEMBL_615459 (CHEMBL1107777)
pH
7.2±n/a
IC50
432±n/a nM
Comments
extracted
Citation
 Rajapakse, HA; Nantermet, PG; Selnick, HG; Barrow, JC; McGaughey, GB; Munshi, S; Lindsley, SR; Young, MB; Ngo, PL; Holloway, MK; Lai, MT; Espeseth, AS; Shi, XP; Colussi, D; Pietrak, B; Crouthamel, MC; Tugusheva, K; Huang, Q; Xu, M; Simon, AJ; Kuo, L; Hazuda, DJ; Graham, S; Vacca, JP SAR of tertiary carbinamine derived BACE1 inhibitors: role of aspartate ligand amine pKa in enzyme inhibition. Bioorg Med Chem Lett 20:1885-9 (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:
BDBM50313901
Synonyms:
3-((2-amino-2-benzyl-3-fluoropropoxy)methyl)-N-((R)-1-(4-fluorophenyl)ethyl)-5-(N-methylmethylsulfonamido)benzamide | CHEMBL1093394
Type:
Small organic molecule
Emp. Form.:
C28H33F2N3O4S
Mol. Mass.:
545.641
SMILES:
C[C@@H](NC(=O)c1cc(COCC(N)(CF)Cc2ccccc2)cc(c1)N(C)S(C)(=O)=O)c1ccc(F)cc1 |r|
Structure:
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