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Organic/inorganic chemistry, analytical chemistry, electrochemistry, molecular properties, chemical reactions
2,029 datasets
Mohamed Zayed synthesized and shared spectroscopic data for five quinazoline-sulfonamide hybrid compounds, including MZ-13, MZ-20, MZ-25, MZ-26, and MZ-29. The dataset contains ¹H NMR, ¹³C NMR, and mass data for these newly synthesized compounds, which were screened for antidiabetic activity. The data was last updated on April 20, 2026, and is available as a 517.7 KB DOCX file under a CC-BY-4.0 license.
A list of 527 non-redundant phytochemical molecules identified from thirty-two traditional plants used for bone healing. The dataset includes PubChem SMILES strings used for target prediction analyses. It was authored by Mukunda Anuj Sharma and last updated on April 15, 2026.
Mass spectrometry results identify lactylation sites on histone proteins across all mouse histone isoforms. The dataset, 643.4 KB in size, was created by Mohita Gaur and last updated in April 2026. It contains search results for lysine lactylation, annotated with a +72.021 Da mass shift.
Supplementary Material 2 from a computational drug repositioning study. The dataset, created by Kevin Strey, contains compounds predicted with the L1000CDS2 tool and drug-gene interactions sourced from the STITCH database. It was last updated on April 25, 2026, and is shared under a CC-BY-4.0 license.
113 metal-based compounds were analyzed for their anti-trypanocidal effect in a systematic review covering 22 articles. The review, authored by Vitor Klipel da Silva Bertolini and last updated in March 2026, compiles results on compounds centered on copper (17%), zinc (12%), and tin (9%). It outlines potential modes of action for 38% of the compounds, including mitochondrial disruption and enzyme inhibition.
Experimental data details a dynamic kinetic resolution strategy for synthesizing planar and central chiral ferrocenes. The dataset, created by Shilpi Bhardwaj, includes results achieving up to 80% yield and 96% enantiomeric excess. It was last updated in April 2026.
Macrobenthic Activity and its Effects on Biogeochemical Reactions and Fluxes is a dataset from the Australian Ocean Data Network. It examines processes shaping ocean margins, including the dynamics of benthic life and its impact on fluid and chemical fluxes. The dataset was last updated on 2026-04 10.
1.8 MB of CSV data shared by Hovhannes Matevosyan for research related to PubChem. The dataset was last updated on April 22, 2026, and is distributed under a permissive CC-BY-4.0 license. Its specific contents and row count are not detailed in the provided metadata.
A 503.9 KB collection of PDB files details the molecular structures of optimized EP4 receptor agonists. Heidi L. Perez authored this dataset, which was last updated in April 2026. It contains computational models and structural data for a novel chemotype discovered through high-throughput screening and SAR studies.
Heidi L. Perez published molecular structure data for a series of non-prostanoid EP4 receptor agonists. The dataset includes the optimized lead compound 11a, which was profiled in mouse pharmacokinetic and IBD efficacy studies. The data was last updated in April 2026.
A 504.0 KB dataset containing molecular structure data for a series of non-prostanoid EP4 agonists. Heidi L. Perez published this data in 2026, detailing compounds discovered through high-throughput screening and optimized via structure-activity relationship studies. The dataset includes the lead compound 11a, which was profiled in mouse pharmacokinetic and efficacy models.
A 2026 study by Heidi L. Perez details the discovery and optimization of a novel chemotype of EP4 receptor agonists for treating inflammatory bowel disease. The dataset includes structural data from high-throughput screening and mutagenesis studies, leading to a profiled lead compound. It is published on figshare under a CC-BY-NC-4.0 license.
A 504.2 KB dataset from figshare contains structural data related to the discovery of non-prostanoid EP4 agonists for treating inflammatory bowel disease. Heidi L. Perez authored this research, which was last updated in April 2026. It includes computational models and protein structures from high-throughput screening and mutagenesis studies.
Lead compound 11a demonstrated efficacy in a mouse model of inflammatory bowel disease and induced known hemodynamic changes in systemic circulation. Heidi L. Perez published this dataset on figshare in April 2026, detailing structure-activity relationship studies from a high-throughput screening campaign. The dataset contains chemical and biological data supporting the discovery of a novel agonist chemotype.
Structural and pharmacological data for YYSW001, a highly selective JAK1 inhibitor with an IC50 of 6 nM and >50-fold selectivity over JAK2. It includes results from pharmacokinetic evaluation showing 61.8% oral bioavailability and efficacy data from rat collagen-induced arthritis (CIA) and adjuvant-induced arthritis (AIA) models. The data supports the compound's preclinical development profile.
Comprising structural and pharmacological data for YYSW001, a preferential JAK1 inhibitor with an IC50 of 6 nM and >50-fold selectivity over JAK2. It includes pharmacokinetic data showing 61.8% oral bioavailability and efficacy results from rat collagen-induced arthritis and adjuvant-induced arthritis models. The data is provided in a PDB file format.
Results of MD between key target proteins and active compounds, authored by Guiqin Bai and last updated on April 22, 2026. The dataset is a 5.5 KB XLS file available under a CC-BY-4.0 license on figshare.
NMR data for position-specific 13C/12C analysis of glucose was authored by David W. Hoffman and is hosted by the Texas Data Repository Harvested Dataverse. The dataset was last updated on June 1, 2026.
A dataset supporting the Locality Accelerated and Systematically Improvable (LASI) QM/MM protocol for computational enzymology. It contains results from quantum embedding and DFT calculations, including data for enzyme-catalyzed phosphate hydrolysis reactions. The dataset is provided by author Dénes Berta in an XLS file of 144.0 KB.
Dénes Berta's dataset, published on figshare in March 2026, contains computational data for modeling enzyme-catalyzed phosphate hydrolysis. The data supports the Locality Accelerated and Systematically Improvable (LASI) protocol, which combines quantum embedding and local natural orbital methods. It is designed to achieve chemical accuracy at an affordable computational cost for large quantum subsystems.