| Structure-based virtual screening for low molecular weight chemical starting points for dipeptidyl peptidase IV inhibitors. | |
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MedLine Citation:
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PMID: 16250657 Owner: NLM Status: MEDLINE |
Abstract/OtherAbstract:
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Structure-based virtual screening was performed against the target dipeptidyl peptidase IV (DPP-IV) to identify good chemical starting points for medicinal chemistry. A database of available compounds was filtered by calculated physical properties and undesired chemistry. This database was matched against two in-house designed DPP-IV pharmacophores, and the hits from these pharmacophore searches were docked into a DPP-IV crystal structure. Compounds were then selected for testing and 51 active compounds were identified from a list of 4000 compounds tested. These had activities ranging from 30% to 82% when tested at a concentration of 30 microM in an enzyme inhibition assay. |
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Authors:
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Richard A Ward; Tim D J Perkins; Jackie Stafford |
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Publication Detail:
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Type: Journal Article |
Journal Detail:
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Title: Journal of medicinal chemistry Volume: 48 ISSN: 0022-2623 ISO Abbreviation: J. Med. Chem. Publication Date: 2005 Nov |
Date Detail:
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Created Date: 2005-10-27 Completed Date: 2005-12-20 Revised Date: - |
Medline Journal Info:
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Nlm Unique ID: 9716531 Medline TA: J Med Chem Country: United States |
Other Details:
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Languages: eng Pagination: 6991-6 Citation Subset: IM |
Affiliation:
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Cancer Discovery, AstraZeneca, Alderley Park, Macclesfield, Cheshire, SK10 4TG, UK. richard.a.ward@astrazeneca.com |
Export Citation:
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| MeSH Terms | |
Descriptor/Qualifier:
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Algorithms Antigens, CD26 / chemistry* Binding Sites Databases, Factual Ligands Models, Molecular* Molecular Structure Molecular Weight Protease Inhibitors / chemistry* Protein Binding Quantitative Structure-Activity Relationship* |
| Chemical | |
Reg. No./Substance:
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0/Ligands; 0/Protease Inhibitors; EC 3.4.14.5/Antigens, CD26 |
From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
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