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Target
Beta-secretase 1/2
Ligand
BDBM50171340
Substrate
n/a
Meas. Tech.
ChEMBL_304462 (CHEMBL832510)
EC50
3.5±n/a nM
Citation
 Huang, D; Lüthi, U; Kolb, P; Edler, K; Cecchini, M; Audetat, S; Barberis, A; Caflisch, A Discovery of cell-permeable non-peptide inhibitors of beta-secretase by high-throughput docking and continuum electrostatics calculations. J Med Chem 48:5108-11 (2005) [PubMed]  Article 
Target
Name:
Beta-secretase 1/2
Synonyms:
Beta-secretase (BACE)
Type:
n/a
Mol. Mass.:
n/a
Description:
ASSAY_ID of ChEMBL is 304460
Components:
This complex has 2 components.
Component 1
Name:
Beta-secretase 2
Synonyms:
AEPLC | ALP56 | ASP1 | ASP21 | Asp 1 | Aspartic-like protease 56 kDa | Aspartyl protease 1 | BACE2 | BACE2_HUMAN | Beta secretase 2 | Beta-secretase (BACE) | Beta-secretase 2 | Beta-secretase 2 (BACE-2) | Beta-secretase 2 precursor | Beta-site APP-cleaving enzyme 2 | Down region aspartic protease | Memapsin-1 | Membrane-associated aspartic protease 1 | beta-Secretase (BACE-2)
Type:
Protein
Mol. Mass.:
56171.20
Organism:
Homo sapiens (Human)
Description:
Q9Y5Z0
Residue:
518
Sequence:
MGALARALLLPLLAQWLLRAAPELAPAPFTLPLRVAAATNRVVAPTPGPGTPAERHADGLALALEPALASPAGAANFLAMVDNLQGDSGRGYYLEMLIGTPPQKLQILVDTGSSNFAVAGTPHSYIDTYFDTERSSTYRSKGFDVTVKYTQGSWTGFVGEDLVTIPKGFNTSFLVNIATIFESENFFLPGIKWNGILGLAYATLAKPSSSLETFFDSLVTQANIPNVFSMQMCGAGLPVAGSGTNGGSLVLGGIEPSLYKGDIWYTPIKEEWYYQIEILKLEIGGQSLNLDCREYNADKAIVDSGTTLLRLPQKVFDAVVEAVARASLIPEFSDGFWTGSQLACWTNSETPWSYFPKISIYLRDENSSRSFRITILPQLYIQPMMGAGLNYECYRFGISPSTNALVIGATVMEGFYVIFDRAQKRVGFAASPCAEIAGAAVSEISGPFSTEDVASNCVPAQSLSEPILWIVSYALMSVCGAILLVLIVLLLLPFRCQRRPRDPEVVNDESSLVRHRWK
  
Component 2
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:
BDBM50171340
Synonyms:
5-[3-(3,5-Bis-trifluoromethyl-phenyl)-ureido]-2-dimethylamino-N-(3-morpholin-4-yl-propyl)-benzamide | CHEMBL370043
Type:
Small organic molecule
Emp. Form.:
C25H29F6N5O3
Mol. Mass.:
561.5199
SMILES:
CN(C)c1ccc(NC(=O)Nc2cc(cc(c2)C(F)(F)F)C(F)(F)F)cc1C(=O)NCCCN1CCOCC1
Structure:
Search PDB for entries with ligand similarity: