Reaction Details Report a problem with these data
Target
Beta-secretase 1
Ligand
BDBM50172105
Substrate
n/a
Meas. Tech.
ChEMBL_1578519 (CHEMBL3811214)
Kd
25±n/a nM
Citation
 Jordan, JB; Whittington, DA; Bartberger, MD; Sickmier, EA; Chen, K; Cheng, Y; Judd, T Fragment-Linking Approach Using (19)F NMR Spectroscopy To Obtain Highly Potent and Selective Inhibitors of฿-Secretase. J Med Chem 59:3732-49 (2016) [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:
BDBM50172105
Synonyms:
CHEMBL3808967
Type:
Small organic molecule
Emp. Form.:
C37H39FN4O2
Mol. Mass.:
590.7296
SMILES:
CC(C)(C)CCNC(=O)CCc1cc2cc(ccc2nc1N)-c1ccccc1C#CC1CC(C1)NC(=O)c1ccc(F)cc1 |(-8,-9.72,;-8,-8.48,;-9.07,-9.1,;-9.07,-7.87,;-6.67,-7.71,;-6.67,-6.17,;-5.34,-5.4,;-5.34,-3.86,;-6.41,-3.24,;-4.01,-3.08,;-4.01,-1.54,;-2.68,-.77,;-1.33,-1.54,;,-.77,;1.33,-1.54,;2.66,-.77,;2.66,.77,;1.33,1.54,;,.77,;-1.33,1.54,;-2.68,.77,;-3.75,1.39,;4,-1.54,;3.99,-3.08,;5.33,-3.85,;6.66,-3.08,;6.66,-1.54,;5.33,-.77,;5.33,.77,;5.34,2.31,;5.34,3.85,;6.43,4.89,;5.34,5.98,;4.25,4.89,;5.34,7.51,;4.01,8.28,;2.94,7.67,;4.01,9.82,;2.67,10.59,;2.68,12.13,;4.01,12.9,;4.01,14.13,;5.34,12.13,;5.34,10.59,)|
Structure:
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