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Target
Beta-secretase 1
Ligand
BDBM50264190
Substrate
n/a
Meas. Tech.
ChEMBL_1698384 (CHEMBL4049274)
Ki
2700±n/a nM
Citation
 Johansson, P; Kaspersson, K; Gurrell, IK; Bäck, E; Eketjäll, S; Scott, CW; Cebers, G; Thorne, P; McKenzie, MJ; Beaton, H; Davey, P; Kolmodin, K; Holenz, J; Duggan, ME; Budd Haeberlein, S; Bürli, RW Toward?-Secretase-1 Inhibitors with Improved Isoform Selectivity. J Med Chem 61:3491-3502 (2018) [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:
BDBM50264190
Synonyms:
CHEMBL4092875
Type:
Small organic molecule
Emp. Form.:
C24H24ClN3O2
Mol. Mass.:
421.919
SMILES:
CO[C@H]1CC[C@@]2(Cc3ccc(cc3[C@]22COC(N)=N2)-c2cc(Cl)cc(c2)C#N)CC1 |r,wD:13.15,5.5,2.1,c:19,(20.51,-16.81,;20.12,-15.32,;18.63,-14.92,;18.23,-13.43,;16.74,-13.03,;15.66,-14.12,;14.75,-15.38,;13.28,-14.9,;11.95,-15.67,;10.61,-14.9,;10.61,-13.35,;11.94,-12.58,;13.28,-13.35,;14.76,-12.86,;13.92,-11.57,;14.88,-10.37,;16.32,-10.92,;17.61,-10.08,;16.25,-12.46,;9.28,-12.59,;7.96,-13.35,;6.62,-12.59,;5.29,-13.37,;6.62,-11.04,;7.95,-10.27,;9.29,-11.04,;7.95,-8.73,;7.95,-7.19,;16.06,-15.6,;17.54,-16,)|
Structure:
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