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Organic/inorganic chemistry, analytical chemistry, electrochemistry, molecular properties, chemical reactions
2,028 datasets
Seven novel compounds called SDIPTACs were designed to inhibit HIV-1 replication by inducing artificial dimerization of the DCAF1 protein. Biophysical data and crystal structures for four DCAF1-SDIPTAC-DCAF1 ternary complexes are included, revealing details on complex stability and conformation. The dataset, authored by Mark F. Mabanglo and shared on figshare in May 2026, supports the development of therapeutics for HIV and other diseases.
A sequential catalytic system combining asymmetric aminocatalysis with iodine catalysis is described. The dataset, 27.9 MB in size, was authored by Pooja Goyal and last updated in June 2026. It likely contains experimental results for the synthesis of chiral spirodihydrobenzofuran-pyrazolones.
A 104.4 KB dataset from figshare, last updated on June 2, 2026, details a nickel-catalyzed reductive cyclization reaction. The data, authored by Yuki Ando, supports a study reporting the conversion of phenyl esters to cyclic ketones under mild conditions. It includes results from mechanistic investigations combining density functional theory (DFT) calculations and experimental studies.
A 2026 study by Yan Xu identified antiplatelet aggregation-active components in Allium chinense G. Don. The research used a targeted molecular networking approach to characterize 36 steroidal saponins, with 15 selected for network pharmacology analysis. The dataset is a 20.9 MB DOCX file containing supplementary materials from this phytochemical investigation.
5.5 KB of experimental data from a study identifying a host phospholipase that modulates schistosome development. The dataset, authored by Johanna Ertl and shared under CC-BY-4.0, includes results from UPLC-MS/MS-based fatty acid profiling and ex vivo killing assays. It was last updated on May 12, 2026.
984 unique chemical compounds documented across 115 species of the Ocotea plant genus. This curated dataset, compiled by Albert Katchborian-Neto, synthesizes research articles from 1830 to 2025, covering volatile and nonvolatile specialized metabolites. The data is presented in the Ocotea Chemical Database (OcoteaDB), a digital resource for the scientific community.
CSCAN is a method for conformational analysis of macrocyclic peptides based on comparing experimental NMR chemical shifts with theoretical values. The dataset, authored by Alexei V. Buevich and last updated in May 2026, demonstrates the method using Cyclosporin A and Aureobasidin A as examples. It is a 135.4 KB ZIP file shared under a CC-BY-NC-4.0 license.
A dataset supporting the CSCAN method for conformational analysis of macrocyclic peptides using NMR chemical shifts. The data was created by Alexei V. Buevich and last updated on May 18, 2026. It includes theoretical and experimental NMR chemical shift data for peptides like Cyclosporin A and Aureobasidin A.
CSCAN presents a new method for analyzing the 3D structures of macrocyclic peptides using nuclear magnetic resonance (NMR) chemical shifts. The dataset, authored by Alexei V. Buevich and shared on figshare, includes experimental and theoretical chemical shift data for Cyclosporin A and Aureobasidin A. It was last updated on May 18, 2026.
Raw mass spectrometry data from figshare supports research on the role of SGO2 in lung adenocarcinoma chemosensitivity. The 818.6 MB dataset, authored by Xian Lin and last updated on 2026-05-21, is shared under a CC-BY-4.0 license. It was generated to investigate the connection between glycolysis and BRCA1-mediated DNA repair.
2.0 GB of input files, training data, and analysis scripts for the SPARC (Smart Potential with Atomistic Rare Events and Continuous Learning) workflow. The dataset covers two benchmark systems: 1,3-Butadiene conformational isomerization and ketohydroperoxide unimolecular decomposition. It was authored by Rahul Verma and last updated on May 23, 2026.
Alex Zelter's dataset documents the identification of a novel aldehyde metabolite, M-54, derived from the compound WIN18,446. The data includes the characterization of associated WIN18,446-ALDH1A2 protein adducts using proteomics techniques, with a specific adduct mass of 292.07 Da identified on cysteine C319. The dataset was last updated on May 13, 2026.
Raw_Data of mass spectrometry for the plasma concentration determination of anisodine contains the raw instrument output files from a pharmacokinetic study in mice. The data was generated by Anqing Li and last updated on 2026-04 23. It consists of 19.4 MB of .wiff and .scan files from an AB SCIEX API 4000 QTRAP mass spectrometer used to measure plasma concentrations of anisodine over a 4-hour period after intravenous injection.
A research document details an integrative study combining network pharmacology, molecular docking, and in vivo experiments to investigate the mechanisms of a traditional Chinese medicine capsule. The analysis identified 209 candidate bioactive compounds and 185 overlapping targets, with key hub targets including AKT1, STAT3, IL6, BCL2, EGFR, and JUN. The study was authored by Weisong Lu and last updated in May 2026.
A research article from 2026 details an integrative strategy combining network pharmacology, molecular docking, and in vivo experiments to investigate the mechanisms of a traditional Chinese medicine capsule in fracture repair. The study, authored by Weisong Lu, identifies 209 candidate active compounds and 185 overlapping targets, with in vivo validation performed on a rabbit tibial defect model. The findings suggest the capsule accelerates healing primarily by enhancing angiogenesis.
A dataset from a 2026 study by Weisong Lu investigating the molecular mechanisms of a traditional Chinese medicine capsule on bone repair. It integrates network pharmacology, molecular docking, dynamics simulations, and in vivo rabbit model experiments. The data likely contains results identifying 209 candidate compounds, 185 overlapping targets, and validation of angiogenesis-related gene expression.
Huoxue Jiegu Compound Capsule (HXJGCC) data comprises results from an integrative study combining network pharmacology, molecular dynamics simulations, and in vivo experiments. The dataset includes 209 candidate bioactive compounds, 185 overlapping therapeutic targets, and in vivo qRT-PCR results for angiogenesis-associated genes. The data was authored by Weisong Lu and last updated on May 11, 2026.
Ocean margins are dynamic transitional zones where numerous processes shape the environment and impact human utilization and hazards. This book examines regulation for the long-term development of ocean margins, the impact of fluids, and the dynamics of benthic life at and below the seafloor. The Australian Ocean Data Network hosts this resource, last updated on 2026-06-04.
Synchrotron X-ray diffraction measurements for five lithium-group IV compounds (LiSn, Li₇Sn₂, Li₁₇Sn₄, LiGe, Li₁₂Ge₇) under pressures up to 10–30 GPa. The dataset, 19.7 KB in size, contains pressure-dependent unit-cell volume and bulk modulus data derived using the Murnaghan equation of state. It was authored by A. Echida and last updated on 2026-05-15.
Geoscience Australia Data combined two-dimensional gas chromatography and compound-specific isotope analysis to study hydrocarbon sources in Australia's Browse Basin. The analysis focused on diamondoids, compounds resistant to biodegradation, to differentiate contributions from marine and terrestrial sources in both biodegraded and non-biodegraded oil fields. This dataset likely contains quantitative measurements of diamondoid concentrations, ratios, and isotopic compositions from specific oil samples.