Reaction Details  Report a problem with these data
Target
Beta-secretase 1
Ligand
BDBM50264193
Substrate
n/a
Meas. Tech.
ChEMBL_1698384 (CHEMBL4049274)
Ki
23±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:
BDBM50264193
Synonyms:
CHEMBL4084381
Type:
Small organic molecule
Emp. Form.:
C25H27N3O3
Mol. Mass.:
417.5002
SMILES:
CO[C@H]1CC[C@@]2(Cc3ccc(cc3[C@@]22COC(N)=N2)-c2cc(OC)cc(c2)C#N)CC1 |r,wU:13.15,wD:5.5,2.1,c:19,(19.34,-13.77,;18.94,-12.29,;17.45,-11.88,;17.06,-10.4,;15.57,-9.99,;14.49,-11.08,;13.58,-12.34,;12.1,-11.87,;10.77,-12.64,;9.44,-11.87,;9.44,-10.32,;10.77,-9.55,;12.1,-10.31,;13.59,-9.83,;12.74,-8.54,;13.71,-7.34,;15.15,-7.89,;16.44,-7.04,;15.07,-9.42,;8.11,-9.55,;6.78,-10.32,;5.45,-9.56,;4.12,-10.33,;2.78,-9.57,;5.44,-8.01,;6.78,-7.24,;8.11,-8.01,;6.78,-5.7,;6.78,-4.16,;14.89,-12.57,;16.36,-12.97,)|
Structure:
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