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Target
Beta-secretase 1
Ligand
BDBM50264180
Substrate
n/a
Meas. Tech.
ChEMBL_1698384 (CHEMBL4049274)
Ki
430±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:
Human
Description:
P56817
Residue:
501
Sequence:
MAQALPWLLLWMGAGVLPAHGTQHGIRLPLRSGLGGAPLGLRLPRETDEEPEEPGRRGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFPLNQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYNIPQTDESTLMTIAYVMAAICALFMLPLCLMVCQWRCLRCLRQQHDDFADDISLLK
  
Inhibitor
Name:
BDBM50264180
Synonyms:
CHEMBL4074071
Type:
Small organic molecule
Emp. Form.:
C22H25N3O2
Mol. Mass.:
365.4651
SMILES:
[2H]C1([2H])OC(N)=N[C@]11c2cc(ccc2C[C@@]11CC[C@@H](CC1)OC)-c1cccnc1 |r,wU:7.7,wD:15.16,18.24,c:5,(10.97,-10.46,;12.51,-10.47,;11.74,-9.13,;13.48,-9.27,;14.92,-9.82,;16.2,-8.97,;14.84,-11.35,;13.36,-11.76,;11.87,-12.24,;10.54,-11.48,;9.21,-12.25,;9.2,-13.79,;10.54,-14.57,;11.87,-13.79,;13.35,-14.27,;14.26,-13.01,;15.34,-11.92,;16.82,-12.33,;17.22,-13.81,;16.13,-14.9,;14.65,-14.5,;18.71,-14.21,;19.1,-15.7,;7.87,-11.48,;6.55,-12.25,;5.22,-11.49,;5.21,-9.94,;6.55,-9.17,;7.88,-9.94,)|
Structure:
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