Reaction Details Report a problem with these data
Target
Beta-secretase 1
Ligand
BDBM50152294
Substrate
n/a
Meas. Tech.
ChEMBL_304885 (CHEMBL829260)
IC50
50±n/a nM
Citation
 Rajamani, R; Reynolds, CH Modeling the binding affinities of beta-secretase inhibitors: application to subsite specificity. Bioorg Med Chem Lett 14:4843-6 (2004) [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:
BDBM50152294
Synonyms:
4-[5-(3,5-difluorophenyl)-4-(3-dipropylcarbamoylphenylcarboxamido)-1-ethyl-3-hydroxypentylcarboxamidomethyl]-1-cyclohexanecarboxylic acid | CHEMBL364406
Type:
Small organic molecule
Emp. Form.:
C36H49F2N3O6
Mol. Mass.:
657.7876
SMILES:
CCCN(CCC)C(=O)c1cccc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)C[C@@H](CC)C(=O)NC[C@H]1CCC(CC1)C(O)=O |wU:18.18,38.39,wD:31.35,28.30,(-12.85,2.46,;-11.51,1.7,;-11.49,.15,;-10.16,-.61,;-10.16,-2.15,;-11.49,-2.92,;-11.49,-4.46,;-8.83,.15,;-8.83,1.7,;-7.5,-.63,;-7.5,-2.17,;-6.19,-2.94,;-4.83,-2.16,;-4.86,-.61,;-6.19,.15,;-3.51,.15,;-3.52,1.7,;-2.17,-.63,;-.84,.14,;-.83,1.7,;.04,3.37,;.01,4.91,;1.34,5.67,;1.34,7.22,;2.69,4.91,;2.69,3.37,;4.02,2.6,;1.37,2.6,;.5,-.63,;.5,-2.17,;1.82,.14,;3.16,-.63,;3.16,-2.17,;1.83,-2.94,;4.48,.14,;4.46,1.32,;5.84,-.63,;7.17,.15,;8.52,-.61,;9.84,.15,;11.17,-.61,;11.18,-2.15,;9.87,-2.92,;8.52,-2.15,;12.51,-2.91,;12.51,-4.44,;13.84,-2.13,)|
Structure:
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