Reaction Details |
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Target | Beta-secretase 1 |
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Ligand | BDBM50493642 |
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Substrate/Competitor | n/a |
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Meas. Tech. | ChEMBL_986998 (CHEMBL2439318) |
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Kd | 36600±n/a nM |
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Citation | Yonezawa, S; Fujiwara, K; Yamamoto, T; Hattori, K; Yamakawa, H; Muto, C; Hosono, M; Tanaka, Y; Nakano, T; Takemoto, H; Arisawa, M; Shuto, S Conformational restriction approach to ?-secretase (BACE1) inhibitors III: effective investigation of the binding mode by combinational use of X-ray analysis, isothermal titration calorimetry and theoretical calculations. Bioorg Med Chem21:6506-22 (2013) [PubMed] Article |
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More Info.: | Get all data from this article, Assay Method |
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Beta-secretase 1 |
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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: | MAQALPWLLLWMGAGVLPAHGTQHGIRLPLRSGLGGAPLGLRLPRETDEEPEEPGRRGSF
VEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSST
YRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGIL
GLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFPLNQSEVLASVGGSMIIGGI
DHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKK
VFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRIT
ILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSAC
HVHDEFRTAAVEGPFVTLDMEDCGYNIPQTDESTLMTIAYVMAAICALFMLPLCLMVCQW
RCLRCLRQQHDDFADDISLLK
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BDBM50493642 |
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n/a |
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Name | BDBM50493642 |
Synonyms: | CHEMBL2437452 |
Type | Small organic molecule |
Emp. Form. | C16H20F3N3O3 |
Mol. Mass. | 359.3435 |
SMILES | OC(=O)C(F)(F)F.CN1C(=O)C[C@@](C)(CCc2ccccc2)N=C1N |r,c:22| |
Structure |
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