| In silico fragment-based discovery of DPP-IV S1 pocket binders. | |
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MedLine Citation:
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PMID: 16321524 Owner: NLM Status: MEDLINE |
Abstract/OtherAbstract:
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Dipeptidyl peptidase IV is a clinically validated target for type-2 diabetes and belongs to a family of peptidases with a quite unique post-proline cleavage specificity. Known inhibitors contain a limited number of molecular anchors occupying the small prototypical S1 pocket. A virtual screening approach for such S1-binding fragments was carried out using FlexX docking to evaluate its potential to confirm known and find novel compounds. Several low molecular weight inhibitors exhibiting activities in the micromolar range could be identified as starting points for structure-based design. |
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Authors:
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Christian Rummey; Sonja Nordhoff; Meinolf Thiemann; Günther Metz |
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Publication Detail:
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Type: Journal Article |
Journal Detail:
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Title: Bioorganic & medicinal chemistry letters Volume: 16 ISSN: 0960-894X ISO Abbreviation: Bioorg. Med. Chem. Lett. Publication Date: 2006 Mar |
Date Detail:
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Created Date: 2006-01-27 Completed Date: 2006-03-23 Revised Date: - |
Medline Journal Info:
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Nlm Unique ID: 9107377 Medline TA: Bioorg Med Chem Lett Country: England |
Other Details:
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Languages: eng Pagination: 1405-9 Citation Subset: IM |
Affiliation:
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Computational Discovery, Santhera Pharmaceuticals, Im Neuenheimer Feld 518-519, 69120 Heidelberg, Germany. |
Export Citation:
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APA/MLA Format Download EndNote Download BibTex |
| MeSH Terms | |
Descriptor/Qualifier:
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Antigens, CD26
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chemistry*,
metabolism* Binding Sites Computational Biology* Crystallography, X-Ray Drug Design* Drug Evaluation, Preclinical / methods* Inhibitory Concentration 50 Models, Molecular Molecular Weight Protease Inhibitors / chemistry*, metabolism*, pharmacology Protein Structure, Tertiary Structure-Activity Relationship |
| Chemical | |
Reg. No./Substance:
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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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