FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2116712105> ?p ?o ?g. }

• W2116712105 endingPage "1446" @default.
• W2116712105 startingPage "1435" @default.
• W2116712105 abstract "Protein interactions are increasingly appreciated as targets in small-molecule drug discovery. The interaction between the adapter protein S100A10 and its binding partner annexin A2 is a potentially important drug target. To obtain small-molecule starting points for inhibitors of this interaction, a three-dimensional pharmacophore model was constructed from the X-ray crystal structure of the complex between S100A10 and annexin A2. The pharmacophore model represents the favourable hydrophobic and hydrogen bond interactions between the two partners, as well as spatial and receptor site constraints (excluded volume spheres). Using this pharmacophore model, UNITY flex searches were carried out on a 3D library of 0.7 million commercially available compounds. This resulted in 568 hit compounds. Subsequently, GOLD docking studies were performed on these hits, and a set of 190 compounds were purchased and tested biochemically for inhibition of the protein interaction. Three compounds of similar chemical structure were identified as genuine inhibitors of the binding of annexin A2 to S100A10. The binding modes predicted by GOLD were in good agreement with their UNITY-generated conformations. We synthesised a series of analogues revealing areas critical for binding. Thus computational predictions and biochemical screening can be used successfully to derive novel chemical classes of protein–protein interaction blockers." @default.
• W2116712105 created "2016-06-24" @default.
• W2116712105 creator A5039715775 @default.
• W2116712105 creator A5045592829 @default.
• W2116712105 creator A5066219838 @default.
• W2116712105 creator A5074736274 @default.
• W2116712105 date "2012-05-29" @default.
• W2116712105 modified "2023-09-26" @default.
• W2116712105 title "Three-Dimensional Pharmacophore Design and Biochemical Screening Identifies Substituted 1,2,4-Triazoles as Inhibitors of the Annexin A2-S100A10 Protein Interaction" @default.
• W2116712105 cites W112341574 @default.
• W2116712105 cites W1963574485 @default.
• W2116712105 cites W1974377953 @default.
• W2116712105 cites W1978580213 @default.
• W2116712105 cites W1983114685 @default.
• W2116712105 cites W1983437237 @default.
• W2116712105 cites W1993777840 @default.
• W2116712105 cites W2002063031 @default.
• W2116712105 cites W2003652928 @default.
• W2116712105 cites W2006340868 @default.
• W2116712105 cites W2006427288 @default.
• W2116712105 cites W2007675949 @default.
• W2116712105 cites W2014168096 @default.
• W2116712105 cites W2026668659 @default.
• W2116712105 cites W2034447474 @default.
• W2116712105 cites W2050456292 @default.
• W2116712105 cites W2072779381 @default.
• W2116712105 cites W2087913802 @default.
• W2116712105 cites W2089401595 @default.
• W2116712105 cites W2090444253 @default.
• W2116712105 cites W2090844661 @default.
• W2116712105 cites W2106654391 @default.
• W2116712105 cites W2113370608 @default.
• W2116712105 cites W2119316461 @default.
• W2116712105 cites W2124706727 @default.
• W2116712105 cites W2145043976 @default.
• W2116712105 cites W2154386828 @default.
• W2116712105 cites W2167398093 @default.
• W2116712105 cites W2174857021 @default.
• W2116712105 cites W2176516200 @default.
• W2116712105 cites W2953354078 @default.
• W2116712105 doi "https://doi.org/10.1002/cmdc.201200107" @default.
• W2116712105 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/3505905" @default.
• W2116712105 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/22644793" @default.
• W2116712105 hasPublicationYear "2012" @default.
• W2116712105 type Work @default.
• W2116712105 sameAs 2116712105 @default.
• W2116712105 citedByCount "33" @default.
• W2116712105 countsByYear W21167121052013 @default.
• W2116712105 countsByYear W21167121052014 @default.
• W2116712105 countsByYear W21167121052015 @default.
• W2116712105 countsByYear W21167121052017 @default.
• W2116712105 countsByYear W21167121052018 @default.
• W2116712105 countsByYear W21167121052019 @default.
• W2116712105 countsByYear W21167121052020 @default.
• W2116712105 countsByYear W21167121052021 @default.
• W2116712105 countsByYear W21167121052022 @default.
• W2116712105 countsByYear W21167121052023 @default.
• W2116712105 crossrefType "journal-article" @default.
• W2116712105 hasAuthorship W2116712105A5039715775 @default.
• W2116712105 hasAuthorship W2116712105A5045592829 @default.
• W2116712105 hasAuthorship W2116712105A5066219838 @default.
• W2116712105 hasAuthorship W2116712105A5074736274 @default.
• W2116712105 hasBestOaLocation W21167121051 @default.
• W2116712105 hasConcept C103697762 @default.
• W2116712105 hasConcept C104317684 @default.
• W2116712105 hasConcept C107824862 @default.
• W2116712105 hasConcept C11804247 @default.
• W2116712105 hasConcept C159110408 @default.
• W2116712105 hasConcept C185592680 @default.
• W2116712105 hasConcept C202751555 @default.
• W2116712105 hasConcept C21951064 @default.
• W2116712105 hasConcept C2780430158 @default.
• W2116712105 hasConcept C41685203 @default.
• W2116712105 hasConcept C55493867 @default.
• W2116712105 hasConcept C56173144 @default.
• W2116712105 hasConcept C70721500 @default.
• W2116712105 hasConcept C71240020 @default.
• W2116712105 hasConcept C71924100 @default.
• W2116712105 hasConcept C74187038 @default.
• W2116712105 hasConcept C86803240 @default.
• W2116712105 hasConcept C88634738 @default.
• W2116712105 hasConceptScore W2116712105C103697762 @default.
• W2116712105 hasConceptScore W2116712105C104317684 @default.
• W2116712105 hasConceptScore W2116712105C107824862 @default.
• W2116712105 hasConceptScore W2116712105C11804247 @default.
• W2116712105 hasConceptScore W2116712105C159110408 @default.
• W2116712105 hasConceptScore W2116712105C185592680 @default.
• W2116712105 hasConceptScore W2116712105C202751555 @default.
• W2116712105 hasConceptScore W2116712105C21951064 @default.
• W2116712105 hasConceptScore W2116712105C2780430158 @default.
• W2116712105 hasConceptScore W2116712105C41685203 @default.
• W2116712105 hasConceptScore W2116712105C55493867 @default.
• W2116712105 hasConceptScore W2116712105C56173144 @default.
• W2116712105 hasConceptScore W2116712105C70721500 @default.
• W2116712105 hasConceptScore W2116712105C71240020 @default.
• W2116712105 hasConceptScore W2116712105C71924100 @default.
• W2116712105 hasConceptScore W2116712105C74187038 @default.
• W2116712105 hasConceptScore W2116712105C86803240 @default.

• next