Reaction Details |
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Target | Beta-secretase 1 |
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Ligand | BDBM50155994 |
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Substrate/Competitor | n/a |
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Meas. Tech. | ChEMBL_303269 (CHEMBL828263) |
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Ki | 8±n/a nM |
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Citation | Huang, D; Caflisch, A Efficient evaluation of binding free energy using continuum electrostatics solvation. J Med Chem47:5791-7 (2004) [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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BDBM50155994 |
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n/a |
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Name | BDBM50155994 |
Synonyms: | ((S)-1-{1-[(S)-4-((S)-1-Benzylcarbamoyl-2-methyl-propylcarbamoyl)-2-hydroxy-1-isobutyl-pentylcarbamoyl]-3-methanesulfonyl-propylcarbamoyl}-2-methyl-propyl)-carbamic acid tert-butyl ester | CHEMBL185777 |
Type | Small organic molecule |
Emp. Form. | C37H63N5O9S |
Mol. Mass. | 753.989 |
SMILES | CC(C)C[C@H](NC(=O)C(CCS(C)(=O)=O)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(O)CC(C)C(=O)N[C@@H](C(C)C)C(=O)NCc1ccccc1 |
Structure |
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