Reaction Details Report a problem with these data
Target
Beta-secretase 1
Ligand
BDBM50264194
Substrate
n/a
Meas. Tech.
ChEMBL_1698384 (CHEMBL4049274)
Ki
1179±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:
BDBM50264194
Synonyms:
CHEMBL4093123
Type:
Small organic molecule
Emp. Form.:
C23H27N3O2
Mol. Mass.:
379.4917
SMILES:
[2H]C1([2H])OC(N)=N[C@]11c2cc(ccc2C[C@@]11CC[C@@H](CC1)OC)-c1cncc(C)c1 |r,wU:7.7,wD:15.16,18.24,c:5,(9.68,-7.89,;11.22,-7.9,;10.45,-6.56,;12.18,-6.7,;13.62,-7.25,;14.91,-6.4,;13.55,-8.79,;12.06,-9.19,;10.58,-9.68,;9.24,-8.91,;7.91,-9.68,;7.91,-11.23,;9.25,-12,;10.58,-11.23,;12.06,-11.71,;12.97,-10.45,;14.05,-9.36,;15.53,-9.76,;15.93,-11.25,;14.84,-12.33,;13.36,-11.93,;17.42,-11.65,;17.81,-13.14,;6.58,-8.91,;5.26,-9.68,;3.93,-8.92,;3.92,-7.37,;5.25,-6.6,;5.26,-5.06,;6.59,-7.37,)|
Structure:
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