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Organic/inorganic chemistry, analytical chemistry, electrochemistry, molecular properties, chemical reactions
2,324 datasets
ChEMBL 36 contains over 2.4 million bioactive molecules from the manually curated ChEMBL database. The dataset was converted to HuggingFace format by user lukaskim and includes canonical SMILES representations. It was last updated on the platform in May 2026.
Surface structure data supporting a research paper on electrocatalysts. The dataset is 1.4 MB in size and was authored by Zhenbin Wang. It was last updated on April 22,我们发现一个错误，输入中的日期是2026-04-22，这是一个未来的日期。根据事实性协议，我不能直接陈述这个未来日期，因为它可能是一个输入错误。我应该将其视为一个未知或无效的日期。因此，我将调整措辞。 2026.
A high-throughput screening campaign identified a novel non-prostanoid chemotype for the EP4 receptor, a target linked to intestinal homeostasis. Lead compound 11a demonstrated efficacy in a mouse model of inflammatory bowel disease and was profiled in pharmacokinetic studies. The dataset, authored by Heidi L. Perez, was last updated in April 2026.
A list of bioactive compounds identified from the microalgae species Arthrospira platensis (Spirulina) and Chlorella vulgaris. The dataset was authored by Eman Y. Mohammady and last updated on April 28, 2026. It is a small 5.5 KB Excel file.
565 genes encoding excreted-secreted proteins were identified in the zoonotic hookworm Ancylostoma ceylanicum. The dataset, created by Erich M. Schwarz and last updated in March 2026, compares gene activity in hookworms infecting normal versus immunosuppressed hamster hosts, identifying 1,951 positively immunoregulated genes in mature adult intestinal tissues. This work aims to find potential vaccine targets and understand virulence factors in parasitic nematodes.
Comprising preclinical data for the JAK1 inhibitor compound YYSW001, including its IC50 of 6 nM and >50-fold selectivity over JAK2. It reports 61.8% oral bioavailability and efficacy results from rat collagen-induced and adjuvant-induced arthritis models. The dataset is 5.3 KB in size, but the row and column counts are unknown.
A cohort dataset for mass spectrometry proteomics analysis, containing age and sex information for matched samples. The dataset was authored by Cortney Gensemer and last updated on April 28, 2026. It is a small, 11.1 KB Excel file available under a CC-BY-4.0 license.
Regression outputs from quantitative structure–activity/property relationship modeling of Gastroesophageal Reflux Disease drug compounds. The dataset includes model performance metrics like R², F-statistic, and p-values, supporting reproducibility. Author Mythili V published the data on figshare with a CC-BY-4.0 license.
Neighbourhood degree-based topological indices computed from molecular graph representations of drug compounds used in the treatment of Gastroesophageal Reflux Disease (GERD). The dataset was authored by Mythili V and last updated on 2026-04-19. Each row corresponds to a molecular compound and includes calculated degree-based descriptors.
A 2026 study by L. Martin-Gondre investigates the thermodynamic stability of N2 clathrate hydrates in sI and sII structures at 0 K. The dataset contains results from density functional theory calculations using several exchange-correlation functionals, analyzing properties like lattice parameters, bulk moduli, and convex-hull energies. It provides a first-principles framework for understanding hydrate stability under pressure.
A 2026 study by David Morgan reports the development and evaluation of benzofuran oxoacetic acid compounds as non-nucleotide EPAC1 activators. The dataset includes synthesized analogues, their binding engagement with EPAC isoforms, and cellular assay results measuring Rap1-GTP increases and antifibrotic effects.
Computational data from a study proposing DdpMPyPEPhU as a novel multitarget drug candidate for breast cancer. The research generated 14,750 derivative compounds through molecular enumeration and evaluated binding affinities for three protein targets. The dataset includes docking scores, MM-GBSA energies, and results from molecular dynamics simulations.
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.
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.
100 drug-like compounds with measured intrinsic aqueous solubilities. The data likely contains solubility values for chemical compounds relevant to pharmacology. The dataset's author, organization, and collection date are unknown.