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Target
Beta-secretase 1
Ligand
BDBM50012629
Substrate
n/a
Meas. Tech.
ChEMBL_1351505 (CHEMBL3267721)
IC50
0.200000±n/a nM
Citation
 Oehlrich, D; Prokopcova, H; Gijsen, HJ The evolution of amidine-based brain penetrant BACE1 inhibitors. Bioorg Med Chem Lett 24:2033-45 (2014) [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:
BDBM50012629
Synonyms:
CHEMBL3261045
Type:
Small organic molecule
Emp. Form.:
C26H28N4O
Mol. Mass.:
412.5267
SMILES:
CO[C@H]1CCC2(Cc3ccc(cc3[C@@]22N=C(C)C(N)=N2)-c2cncc(c2)C#CC)CC1 |r,wD:13.14,2.1,c:20,t:16,(9,-31.17,;7.67,-31.94,;7.67,-33.48,;6.34,-34.26,;6.34,-35.8,;7.67,-36.56,;8.96,-37.4,;8.55,-38.89,;9.38,-40.18,;8.67,-41.56,;7.13,-41.63,;6.3,-40.33,;7.01,-38.96,;6.47,-37.51,;5.93,-36.07,;4.39,-36.14,;3.43,-34.93,;3.98,-37.62,;2.54,-38.16,;5.26,-38.47,;6.42,-43,;4.89,-43.06,;4.18,-44.43,;5.01,-45.73,;6.56,-45.65,;7.26,-44.28,;7.4,-46.94,;8.24,-48.22,;9.09,-49.51,;9,-35.8,;9,-34.26,)|
Structure:
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