Free Online Scientific Resources - External


The free online scientific resources on this page are not supplied or hosted by the Royal Society of Chemistry or the National Chemical Database Service, but have been included here as a resource for the scientific community. As far as we know all of the resources described are free to use. If you would like to see a resource or database in the list, please email us with details.

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    • BindingDB - Measured binding affinities. [Publisher: University of California, San Diego, USA]
    • Biological Magnetic Resonance Data Bank - NMR data of proteins, peptides, nucleic acids, and other biomolecules. [Publisher: University of Wisconsin, USA]
    • Bordwell pKa Table - [Publisher: University of Wisconsin, USA]
    • BRENDA - Enzyme data. [Publisher: Braunschweig University of Technology, Germany]
    • ChEBI - Binding, functional and ADMET bioactivity data, focused on small molecules. [Publisher: EMBL-EBI]
    • ChemACX - Compound supplier database [Publisher: PerkinElmer]
    • ChEMBL - Binding, functional and ADMET bioactivity data. [Publisher: EMBL-EBI]
    • ChemDB - Compound information [Publisher: University of California, Irvine, USA]
    • ChemDB HIV - Opportunistic Infection and Tuberculosis Therapeutics Database. This database contains data on the structure and activity of compounds that have been tested against HIV, HIV enzymes or opportunistic pathogens. [Publisher: National Institutes of Health (NIH), USA]
    • ChemExper - Compound supplier database [Publisher: ChemExper Inc., Belgium]
    • Chemical Activity Predictor - GUSAR - [Publisher: National Institutes of Health (NIH), USA]
    • Chemical Components in the PDB - [Publisher: EMBL-EBI]
    • Chemical Effects in Biological Systems (CEBS) - Data of interest to environmental health scientists. [Publisher: National Institutes of Health (NIH), USA]
    • Chemical Kinetics and Photochemical Data for Use in Atmospheric Studies - [Publisher: National Aeronautics and Space Administration (NASA), USA]
    • Chemical Structure Lookup Service - Integrated searching of over 100 databases. [Publisher: National Institutes of Health (NIH), USA]
    • ChemIDplus - Information on 390,000 chemicals including synonyms and structures. [Publisher: National Institutes of Health (NIH), USA]
    • ChemMine - For analysing and clustering small molecules by structural similarities, physicochemical properties or custom data types. [Publisher: University of California, Riverside, USA]
    • ChemSpider Synthetic Pages - An interactive database of synthetic chemistry. [Publisher: Royal Society of Chemistry]
    • ChemSynthesis - Database of chemicals [Publisher: ChemSynthesis]
    • CODATA - Key values for thermodynamics [Publisher: International Council for Science : Committee on Data for Science and Technology]
    • Computational Chemistry Comparison and Benchmark Database (CCCBDB) - [Publisher: National Institute of Standards and Technology (NIST), USA]
    • Constraint analysis - Results from an analysis of constraints from 1834 NMR PDB entries. [Publisher: EMBL-EBI]
    • DaliLite - Tool for pairwise alignment of protein structures. [Publisher: EMBL-EBI]
    • Distributed Structure-Searchable Toxicity (DSSTox) - Structure-activity and predictive toxicology capabilities. [Publisher: US Environmental Protection Agency]
    • DrugBank - A bioinformatics and cheminformatics resource combining detailed drug and drug target information. [Publisher: The Metabolomics Innovation Centre and University of Alberta]
    • Electron Density Server at Uppsala University - [Publisher: Uppsala University, Sweden ]
    • eMolecules - Compound supplier database [Publisher: eMolecules, Inc., USA]
    • enaLib Hetero Components Database - Hetero components included in three-dimensional biopolymer structures deposited at the Protein Data Bank (PDB) and the Nucleic Acid Database (NDB). [Publisher: Fritz Lipmann Institute, Germany]
    • Enhanced NCI Database Browser 2.2 - Compound database of over 250,000 structures. [Publisher: National Institutes of Health (NIH), USA]
    • Enzyme Portal - Integrated enzyme data from EMBL-EBI resources. [Publisher: EMBL-EBI]
    • EPA Integrated Risk Information System (IRIS) - Human health assessment program of health effects that may result from exposure to environmental contaminants. [Publisher: US Environmental Protection Agency]
    • European Nucleotide Archive - Submitted nucleotide sequence read, assembly and functional annotation data. [Publisher: EMBL-EBI]
    • Extended AIM Aerosol Thermodynamics Model - A community model for calculating gas/liquid/solid partitioning in aerosol systems containing inorganic and organic components and water, and solute and solvent activities in aqueous solutions and liquid mixtures. [Publisher: University of East Anglia, UK and University of California, Davis, USA]
    • EXtension TOXicology NETwork - Pesticide data. [Publisher: Oregon State University, USA]
    • FireDB - PDB structures, associated ligands and reliably annotated functionally important residues. [Publisher: Spanish National Cancer Research Centre]
    • Glycan Structures Database - Structural and chemical information for thousands of glycans [Publisher: Consortium for Functional Glycomics and Nature Publishing Group]
    • GRI-Mech Reaction rate coefficients - [Publisher: University of California, Berkeley, USA]
    • GRI-Mech thermodynamic data - [Publisher: University of California, Berkeley, USA]
    • Hetero-compound Information Centre - Uppsala (HIC-Up) - For structural biologists dealing with hetero-compounds (small molecules). [Publisher: Uppsala University, Sweden ]
    • Human Metabolome Database (HMDB) - Small molecule metabolites found in the human body. [Publisher: The Metabolomics Innovation Centre, Canada]
    • InterPro - Database for the classification of proteins into families, domains and conserved sites. [Publisher: EMBL-EBI]
    • IUPAC - Evaluated Kinetic Data - Kinetic and photochemical data evaluated by the IUPAC Subcommittee for Gas Kinetic Data Evaluation. [Publisher: International Union of Pure and Applied Chemistry (IUPAC)]
    • IUPAC-NIST Solubility Database - [Publisher: National Institute of Standards and Technology (NIST), USA]
    • Jena Library - Atlas of Macromolecule Structures - [Publisher: Fritz Lipmann Institute, Germany]
    • KEGG LIGAND - Aceess to COMPOUND, GLYCAN, REACTION, RPAIR, RCLASS, and ENZYME databases. [Publisher: Kanehisa Laboratories, Japan]
    • Ligand Expo - Small molecule chemical and structural information of entries in the Protein Data Bank. [Publisher: Rutgers University, USA]
    • LipidBank - The official database of Japanese Conference on the Biochemistry of Lipids (JCBL). [Publisher: Japanese Conference on the Biochemistry of Lipids (JCBL)]
    • MatNavi - Databases of polymer, ceramic, alloy, superconducting material, composite and diffusion. [Publisher: National Institute for Materials Science (NIMS), Japan]
    • Materials Project - Computed information on known and predicted materials, and analysis tools to design novel materials. [Publisher: The Materials Project, USA]
    • Molecular Modeling Database (MMDB) - Experimentally resolved structures of proteins, RNA, and DNA, derived from the Protein Data Bank (PDB). [Publisher: National Institutes of Health (NIH), USA]
    • NCBI Biosystems Database - Integrated access to biological systems and their component genes, proteins, and small molecules. [Publisher: National Institutes of Health (NIH), USA]
    • NCBI Gene - Nomenclature, reference sequences (RefSeqs), maps, pathways, variations, phenotypes, and links to genome-, phenotype-, and locus-specific resources worldwide. [Publisher: National Institutes of Health (NIH), USA]
    • NCBI Protein - Protein sequences from several sources, including GenBank, RefSeq, TPA, SwissProt, PIR, PRF, and PDB. [Publisher: National Institutes of Health (NIH), USA]
    • NDRL/NIST Solution Kinetics Database - Kinetics data on solution-phase reactions. [Publisher: National Institute of Standards and Technology (NIST), USA]
    • NIST - Free Standard Reference Databases - [Publisher: National Institute of Standards and Technology (NIST), USA]
    • NIST - Physical Reference Data - [Publisher: National Institute of Standards and Technology (NIST), USA]
    • NIST Chemical Kinetics Database - Kinetics data on gas-phase reactions. [Publisher: National Institute of Standards and Technology (NIST), USA]
    • NIST Chemistry WebBook - Data compiled and distributed by NIST under the Standard Reference Data Program. [Publisher: National Institute of Standards and Technology (NIST), USA]
    • NIST Chemistry WebBook - Thermophysical and ion energetics properties. [Publisher: National Institute of Standards and Technology (NIST), USA]
    • NIST reference on constants, units and uncertainty - [Publisher: National Institute of Standards and Technology (NIST), USA]
    • NMR Structures of Membrane Proteins - [Publisher: Laboratory of Biological Physical Chemistry of Membrane Proteins, France]
    • NMR Wiki - [Publisher: NMR Wiki]
    • NMRShiftDB - Organic structures and their NMR spectra. [Publisher: University of Cologne, Germany]
    • NRG NMR Restraints Grid at BMRB - [Publisher: University of Wisconsin, USA]
    • Nucleic Acid Database (NDB) - Experimentally-determined nucleic acids and complex assemblies. [Publisher: Rutgers University, USA]
    • OCA - Database of protein structure and function. [Publisher: Weizmann Institute of Science, Israel]
    • OCHEM - Online chemical database with modeling environment. [Publisher: eADMET GmbH and Helmholtz Zentrum München, Germany]
    • Online SMILES Translator and Structure File Generator - [Publisher: National Institutes of Health (NIH), USA]
    • Open PHACTS Explorer - Provides integrated access to publicly available pharmacology and physicochemical data. [Publisher: Open PHACTS project and University of Manchester]
    • Organic Syntheses - Detailed, reliable, and carefully checked procedures for the synthesis of organic compounds. [Publisher: Organic Syntheses, Inc.]
    • OSHA - Occupational chemical database [Publisher: US Department of Labor]
    • OSRA: Optical Structure Recognition Application - For converting graphical representations of chemical structures, as they appear in journal articles, patent documents, textbooks, trade magazines etc., into SMILES. [Publisher: National Institutes of Health (NIH), USA]
    • PBT Profiler - Persistent, bioaccumulative, and toxic profiles estimated for organic chemicals [Publisher: US Environmental Protection Agency]
    • PDBePISA - Protein interactions, surfaces and assemblies. [Publisher: EMBL-EBI]
    • PDBREPORT - Structural problems in PDB entries that have been determined using X-ray diffraction or NMR techniques. [Publisher: Netherlands Bioinformatics Centre]
    • PDBsum - Pictorial database of 3D structures in the Protein Data Bank. [Publisher: EMBL-EBI]
    • Phenol-Explorer - First comprehensive database on polyphenol content in foods. The database contains more than 35,000 content values for 500 different polyphenols in over 400 foods. [Publisher: INRA, AFSSA, University of Alberta, University of Barcelona, IARC and In Siliflo]
    • PROCOGNATE - Cognate ligands for the domains of enzyme structures in CATH, SCOP and Pfam. [Publisher: EMBL-EBI]
    • PROSIT: Pseudo-Rotational Online Service and Interactive Tool - Calculates the pseudorotational phase angle and puckering amplitude for nucleosides/nucleotides. [Publisher: National Institutes of Health (NIH), USA]
    • Protein Data Bank in Europe (PDBe) - The European resource for the collection, organisation and dissemination of 3D structural data (from PDB and EMDB) on biological macromolecules and their complexes. [Publisher: EMBL-EBI]
    • Protein Data Bank in Europe (PDBe) Electron Microscopy resources - [Publisher: EMBL-EBI]
    • Protein Data Bank in Europe (PDBe) NMR resources - [Publisher: EMBL-EBI]
    • PubChem - Biological activity of small molecules [Publisher: National Institutes of Health (NIH), USA]
    • PubChem BioAssay - Bioactivity screens of chemical substances described in PubChem Substance [Publisher: National Institutes of Health (NIH), USA]
    • PubChem Compound - Validated chemical depiction information provided to describe substances in PubChem Substance [Publisher: National Institutes of Health (NIH), USA]
    • PubChem Substance Database - Descriptions of samples and links to biological screening results available in PubChem BioAssay. [Publisher: National Institutes of Health (NIH), USA]
    • Radiation Chemistry Data Center (RCDC) - [Publisher: University of Notre Dame, USA]
    • RCSB PDB - Biological Macromolecular Resource - The PDB archive contains information about experimentally-determined structures of proteins, nucleic acids, and complex assemblies. [Publisher: University of California, San Diego and Rutgers University]
    • RECOORD - Database of 500+ recalculated NMR structures from the PDB. [Publisher: EMBL-EBI]
    • Re-referenced Protein Chemical shift Database (RefDB) - Database of carefully corrected or re-referenced chemical shifts, derived from the BioMagRes Bank. [Publisher: University of Alberta, Canada]
    • Rhea - Curated database of enzyme-catalysed reactions. [Publisher: EMBL-EBI]
    • SAPRC Atmospheric Chemical Mechanisms and VOC Reactivity Scales - [Publisher: University of California, Riverside, USA]
    • Sigma-Aldrich Materials Safety Data Sheets - Materials safety data sheets [Publisher: Sigma-Aldrich]
    • Solid State NMR Protein Structures - [Publisher: Laboratory of Biological Physical Chemistry of Membrane Proteins, France]
    • SOLV-DB - Source of solvent structures and properties [Publisher: National Center for Manufacturing Sciences, USA]
    • Spectral Database for Organic Compounds (SDBS) - [Publisher: National Institute of Advanced Industrial Science and Technology (AIST), Japan]
    • Spectral Similarity Search - Carbon spectral similarity search engine based on around 70,000,000 PubChem Structures. [Publisher: University of Vienna, Austria]
    • SynArchive - A free web based application that allows browsing of a growing database of organic syntheses. [Publisher: SynArchive]
    • Synthesis Protocols - Solid phase, solution phase and library synthesis procedures [Publisher: Boston University, USA]
    • The Master Chemical Mechanism - A near-explicit chemical mechanism describing the detailed gas-phase chemical processes involved in the tropospheric degradation of a series of primary emitted volatile organic compounds (VOCs) [Publisher: University of Leeds, UK]
    • TOXNET - Databases on toxicology, hazardous chemicals, environmental health, and toxic releases. [Publisher: National Institutes of Health (NIH), USA]
    • UniProt - The Universal Protein Resource, a comprehensive resource for protein sequence and functional annotation data. [Publisher: European Bioinformatics Institute (EMBL-EBI), the Swiss Institute of Bioinformatics (SIB) and the Protein Information Resource (PIR)]
    • ValLkgURL - Ligand validator [Publisher: Uppsala University, Sweden ]
    • ZINC - Commercially-available compounds for virtual screening. [Publisher: University of California, San Francisco, USA]
    • Common Chemistry - CAS Registry Numbers for approximately 7,900 chemicals of widespread general public interest. [Publisher: American Chemical Society, USA]
    • Pherobase - Database of pheromones and semiochemicals. [Publisher: The Pherobase]
    • DockBlaster - A service for structure-based ligand discovery. [Publisher: University of California, San Francisco, USA]
    • LipidMaps - For researchers interested in lipid biology [Publisher: National Institute of General Medical Sciences, USA]
    • MassBank - A public repository of mass spectral data for sharing them among scientific research community. [Publisher: Nara Institute of Science and Technology, Japan]