ArticleJournal of medicinal chemistry2010
Structure-based discovery of novel chemotypes for adenosine A(2A) receptor antagonists.
Article in Journal of medicinal chemistry, 2010. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 106 papers.
What it found
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.
Who cites it
106 citing papers in PubMed.
- Identification of nanomolar adenosine ANature communications · 2025Article
- Thieno[2,3-International journal of molecular sciences · 2025Article
- Thieno[2,3-Endocrine oncology (Bristol, England) · 2025Article
- Biochemical Pathways Delivering Distinct Glycosphingolipid Patterns in MDA-MB-231 and MCF-7 Breast Cancer Cells.Current issues in molecular biology · 2024Review
- Hit-to-Lead Optimization of Heterocyclic Carbonyloxycarboximidamides as Selective Antagonists at Human Adenosine A3 Receptor.Journal of medicinal chemistry · 2024Article
- Know your molecule: pharmacological characterization of drug candidates to enhance efficacy and reduce late-stage attrition.Nature reviews. Drug discovery · 2024Review
- Computational drug development for membrane protein targets.Nature biotechnology · 2024Review
- Phytochemicals Showing Antiangiogenic Effect in Pre-clinical Models and their Potential as an Alternative to Existing Therapeutics.Current topics in medicinal chemistry · 2024Review
- In vivo phenotypic validation of adenosine receptor-dependent activity of non-adenosine drugs.Purinergic signalling · 2023Article
- AI-based identification of therapeutic agents targeting GPCRs: introducing ligand type classifiers and systems biology.Chemical science · 2023Article
- Synthesis and Anti-Proliferative Activity of 5-Benzoyl and 5-Benzylhydroxy Derivatives of 3-Amino-2-Arylcarboxamido-Thieno[2-3-International journal of molecular sciences · 2023Article
- Computational Chemistry for the Identification of Lead Compounds for Radiotracer Development.Pharmaceuticals (Basel, Switzerland) · 2023Review
- Adenosine ABritish journal of pharmacology · 2022Review
- Design, Synthesis and Biological Evaluation of 1,3,5-Triazine Derivatives Targeting hAMolecules (Basel, Switzerland) · 2022Article
- Virtual screening and in vitro validation of natural compound inhibitors against SARS-CoV-2 spike protein.Bioorganic chemistry · 2022Article
- Disruption of Crystal Packing in Thieno[2,3-Molecules (Basel, Switzerland) · 2022Article
- ACurrent medicinal chemistry · 2022Review
- Article
- Tethered Aryl Groups Increase the Activity of Anti-Proliferative Thieno[2,3-Pharmaceutics · 2021Article
- A practical guide to large-scale docking.Nature protocols · 2021Review
46 more citing papers are in PubMed but not listed here.
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
9 authors.
Funding
Abstract
The recent progress in crystallography of G-protein coupled receptors opens an unprecedented venue for structure-based GPCR drug discovery. To test efficiency of the structure-based approach, we performed molecular docking and virtual ligand screening (VLS) of more than 4 million commercially available "drug-like" and ''lead-like'' compounds against the A(2A)AR 2.6 A resolution crystal structure. Out of 56 high ranking compounds tested in A(2A)AR binding assays, 23 showed affinities under 10 microM, 11 of those had sub-microM affinities and two compounds had affinities under 60 nM. The identified hits represent at least 9 different chemical scaffolds and are characterized by very high ligand efficiency (0.3-0.5 kcal/mol per heavy atom). Significant A(2A)AR antagonist activities were confirmed for 10 out of 13 ligands tested in functional assays. High success rate, novelty, and diversity of the chemical scaffolds and strong ligand efficiency of the A(2A)AR antagonists identified in this study suggest practical applicability of receptor-based VLS in GPCR drug discovery.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.