Chem&Bio Database

DB - ADME/Tox

ATSDR – Agency for Toxic Substances & Disease REgistry ATSDR is the lead federal public health agency for determining, preventing, and mitigating the human health effects of exposure to hazardous substances.
BIOVIA Toxicity Anticipate adverse effects based upon chemical structure and link structure with metabolism information in the largest structure-searchable compendium of compounds with reported in vivo and in vitro toxic properties.
ChEMBL ChEMBL is a manually curated database of bioactive molecules with drug-like properties. It brings together chemical, bioactivity and genomic data to aid the translation of genomic information into effective new drugs.
ChemTunes·ToxGPS ChemTunes·ToxGPS® is a unique cheminformatics platform and expert QC’ed database to store, manage, search, and retrieve chemical substances along with their in vitro and in vivo toxicity, safety evaluation and metabolism data.
Comparative Toxicogenomics Database CTD is addressing the epidemic of chronic diseases by improving our understanding about the health effects and toxicity of exposures to environmental chemicals.
Drug Interactions Flockhart Table This site is dedicated to the memory of a pioneer in clinical pharmacology and pharmacogenetics and the creator of this site/page, Dr. David A. Flockhart, MD, PhD
DSSTOX Distributed Structure-Searchable Toxicity (DSSTox) Database
e-Drug3D e-Drug3D offers a facility to explore FDA approved drugs and active metabolites
EPA's Toxicity Reference Database ToxRefDB was developed by the National Center for Computational Toxicology (NCCT) in partnership with EPA’s Office of Pesticide Programs (OPP), to store data from in vivo animal toxicity studies.
Fujitsu ADME Database An online database service that specializes in pharmacokinetic information. It contains more than 130,000 data on metabolizing enzymes (mainly cytochrome P450s) and transporters involved in drug absorption, distribution, metabolism and excretion.
Leadscope Leadscope Model Applier is a powerful, easy-to-use software solution for computational toxicology, providing accurate toxicity predictions, expert review capabilities, and regulatory-ready reports in seconds.
OpenFoodTox OpenFoodTox: chemical hazards database
PFAS-TOX The PFAS-Tox Database allows quick access to health and toxicology studies on PFAS chemicals that are less well known than PFOA and PFOS.
PK-DB PK-DB: pharmacokinetics database for individualized and stratified computational modeling
QSAR TOOLBOX The Toolbox is a free software application that supports reproducible and transparent chemical hazard assessment.
RAIS (Risk Assessment Information System) RAIS (Risk Assessment Information System)
RISCTOX RISCTOX: a comprehensive database on toxic and hazardous substances.
TerraTox All TerraTox databases contain physico-chemical and biological effects data for thousands of chemicals.
ToxChem:Toxic Chemicals Database This database provides information of chemicals under different attributes: their uses, properties, symptoms of exposure, antidotes, treatment, toxicity data, health risks (if any), hazards to human and environment, precautions, prevention, storage, dispo
Toxin and Toxin Target Database (T3DB) The Toxin and Toxin Target Database (T3DB), or, soon to be referred as, the Toxic Exposome Database, is a unique bioinformatics resource that combines detailed toxin data with comprehensive toxin target information.
TOXRIC TOXRIC: a comprehensive database of toxicological data and benchmarks
Vitic Vitic is a structure-searchable toxicity database and data management system.
안전보건공단 MSDS 안전보건공단에서 운영하는 물질안전보건자료(MSDS)

DB - Antimicrobial peptides

DB - Available Chemicals

AMBIT AMBIT is an open chemoinformatic system designed to support companies by facilitating chemical safety assessment.
BIOVIA ACD BIOVIA ACD is the Gold Standard for chemical sourcing in pharmaceutical, biotechnology, chemical, and agrochemical companies worldwide—used and trusted for more than 35 years by over 20,000 scientists at over 500 sites.
BIOVIA SCD BIOVIA SCD complements BIOVIA ACD by consolidating HTS supplier offerings into an easy-to-access, structure-searchable database of over 12 million compounds within commercially available sample collection
ChEMBL ChEMBL is a manually curated database of bioactive molecules with drug-like properties. It brings together chemical, bioactivity and genomic data to aid the translation of genomic information into effective new drugs.
ChemDB ChemDB is a chemical database containing nearly 5M commercially available small molecules, important for use as synthetic building blocks, probes in systems biology and as leads for the discovery of drugs and other useful compounds.
Chemexper Find a supplier for your specialty chemical needs. Search by structure, name, molecular formula, and CAS number. After finding you compound, get an offer from one or more suppliers.
ChemSpider ChemSpider is a free access service providing a structure centric community for chemists.
Daylight Available Chemicals Directory The Available Chemicals DirectoryTM provides chemists with an efficient way to find supplier and pricing information for both research-grade and bulk chemicals.
eMolecules eMolecules empowers researchers to explore unchartered chemical and biological spaces to deliver more efficient drug-discovery programs.
Industrial Chemicals Suppliers The database for the chemical industry. Search in over 105,000 products, 3,100 companies, brands, EINECS or CAS-numbers, detailled company information and more.
Merck on-line catalog Merck freely offers FT-NMR and FT-IR Raman spectra for many chemicals via their online catalog, which is searchable by name, CAS number, Product number, molecular formula, etc.
MMsINC MMsINC is a database of non-redundant, richly annotated, and biomedically relevant chemical structures.
OECD Existing Chemicals Database This database can help OECD member countries and the chemical industry select chemicals for sponsorship, track the status of chemical and chemical categories, obtain published OECD assessments, find a SIDS contact point, or view a variety of useful report
PubChem PubChem is an open chemistry database at the National Institutes of Health (NIH). “Open” means that you can put your scientific data in PubChem and that others may use it.
R&D Chemicals R&D Chemicals is a common and freely accessible chemicals catalog and directory of suppliers of products and services for research and development over the internet.
Reaxys Reaxys is a web-based search and retrieval system for chemical compounds, bibliographic data and chemical reactions. It is built to support chemists in their daily work with focussed and relevant information in chemistry.
SciFinder SciFinder is a research discovery tool that allows you to explore the CAS databases that contain literature from many scientific disciplines, including biomedical sciences, chemistry, engineering, materials science, agricultural science, and more!
SCUBIDOO Screenable Chemical Universe Based on Intuitive Data OrganizatiOn
ZINC a free database of commercially-available compounds for virtual screening. ZINC contains over 230 million purchasable compounds in ready-to-dock, 3D formats.
ZINClick ZINClick is a database of triazoles generated using existing alkynes and azides, synthesizable in no more than three synthetic steps from commercially available products.

DB - Computational Chemistry

DB - Cosmetics & Drugs

BIOVIA CMC database the Comprehensive Medicinal Chemistry database provides 3D models and important biochemical properties including drug class, logP, and pKa values for over 8,400 pharmaceutical compounds (1900-present).
BIOVIA MDDR MDDR contains over 260,000 biologically relevant compounds and well-defined derivatives. Updates add about 10,000 substances a year to the database
ChEMBL ChEMBL is a manually curated database of bioactive molecules with drug-like properties. It brings together chemical, bioactivity and genomic data to aid the translation of genomic information into effective new drugs.
CHEMnetBASE Dictionary Of Drug Dictionary of Drugs in CHEMnetBASE
Drug Eruption & Reaction Database This unique website allows you to search the profiles of generic and trade name FDA-approved drugs, biological products and biosimilars.
DrugBank DrugBank is a vital resource for your pharmaceutical research, offering comprehensive & reliable drug data, structured for immediate use of easy software integration.
DrugCentral DrugCentral is online drug information resource created and maintained by Division of Translational Informatics at University of New Mexico in collaboration with the IDG.
Drugs, Herbs and Supplements Drugs, Supplements, and Herbal Information
Drugs@FDA FDA-Approved Drugs
e-Drug3D Data sets representative of the Structures and Experimental Properties of FDA-approved Drugs,
e-Drug3D e-Drug3D offers a facility to explore FDA approved drugs and active metabolites
EWG's Skin Deep®Cosmetics Database Determine product scores. Each product is rated on factors calculated from nearly 60 integrated toxicity, regulatory, and study availability databases.
GDSC (Genomics of Drug Sensitivity in Cancer) GDSC is an academic research program to identify molecular features of cancers that predict response to anti-cancer drugs.
KEGG KEGG is a database resource for understanding high-level functions and utilities of the biological system.
KEGG DRUG Database KEGG DRUG is a comprehensive drug information resource for approved drugs in Japan, USA and Europe, unified based on the chemical structure and/or the chemical component of active ingredients.
Organge Book Approved Drug Products with Therapeutic Equivalence Evaluations
Promiscuous 2.0 PROMISCUOUS2 is an one stop resource for drug-repositioning. The database can be used from experts by using the drug or target search as well as non experts, by browsing through the data via the Browse tab.
repoDB repoDB contains a standard set of drug repositioning successes and failures that can be used to fairly and reproducibly benchmark computational repositioning methods. repoDB data was extracted from DrugCentral and ClinicalTrials.gov.
SciFinder SciFinder is a research discovery tool that allows you to explore the CAS databases that contain literature from many scientific disciplines, including biomedical sciences, chemistry, engineering, materials science, agricultural science, and more!
World Drug Index Authoritative index for marketed and development drugs

DB - Documents

DB - Food & Natural Product

Alkamid The database is linked to a manuscript entitled “Alkamid database: Chemistry, occurrence and functionality of plant N-alkylamides”, in which the origin of the different N-alkylamides, their biosynthetic pathways and medicinal use are described.
BitterDB The aim of this database is to gather information about bitter-tasting natural and synthetic compounds, and their cognate bitter taste receptors
ChEMBL ChEMBL is a manually curated database of bioactive molecules with drug-like properties. It brings together chemical, bioactivity and genomic data to aid the translation of genomic information into effective new drugs.
CHEMnetBASE Dictionary of Food Compounds Dictionary of Food Compounds
CHEMnetBASE Dictionary of Natural Products Dictionary of Natural Products in CHEMnetBASE
CHEMnetBASE Dictonary of Marine Natural Products CHEMnetBASE Dictonary of Marine Natural Products
Chinese Herbal Medicine Database This database contains information of more than four hundred types of commonly used Chinese medicinal (CM) herbs in Hong Kong.
CMAUP (Collective Molecular Activities of Useful Plants) Collective Molecular Activities of Useful Plants
CMNPD (Comprehensive Marine Natural Products Database) CMNPD is a manually curated open access knowledge base dedicated to marine natural products research.
COCONUT (the COlleCtion of Open NatUral producTs) A comprehensive platform facilitating natural product research by providing data, tools, and services for deposition, curation, and reuse.
FOODB The Food Database (FOODB) is the world’s largest and most comprehensive resource on food constituents, chemistry, and biology.
FoodRisk.org FoodRisk.org is a metadatabase of tools and models for food safety professionals in industry, academia, and government
IPCS INCHEM Joint Expert Committee on Food Additives (JECFA) Joint Expert Committee on Food Additives (JECFA) – Monographs and Evaluations
Native American Ethnobotany A Database of Foods, Drugs, Dyes and Fibers of Native American Peoples, Derived from Plants.
NPASS (Natural Product Activity & Species Source Database) Integrating Species Source of Natural Products & Connecting Natural Products to Biological Targets via Experimental-derived Quantitative Activity Data
Phytochemica: A platform to explore phytochemicals of medicinal plants Plant-derived molecules (PDMs) are known to be a rich source of diverse scaffolds that could serve as a basis for rational drug design.
South African Natural Compounds Database (SANCDB) This is a free database containing compounds isolated from the plant and marine life in and around South Africa.
StreptomeDB StreptomeDB 4.0: a comprehensive database of streptomycetes natural products enriched with protein interactions and interactive spectral visualisation.
SuperNatural 3.0 SuperNatural 3.0 is a freely available database of natural products and natural product-based derivatives.
TCMSP Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform
The Natural Products Atlas The Natural Products Atlas provides open access coverage of bacterial and fungal natural products, giving researchers the power to visualize the chemical diversity of the natural world.

DB - Gene & Proteins

AlphaFold Protein Structure Database AlphaFold DB provides open access to AlphaFold protein structure predictions for the human proteome and other key organisms to accelerate scientific research.
CATH / Gene3D Putative CATH annotations for predicted structural domains in AlphaFold DB are available in The Encyclopedia of Domains (TED). Annotations for the 21 model organisms predicted by AlphaFold (v2) are available to download (doi:10.1038/s42003-023-04488-9).
cBioPortal cBio Cancer Genomics Portal is an open-access resource for interactive exploration of multidimensional cancer genomics data sets, currently providing access to data from more than 5,000 tumor samples from 20 cancer studies.
CDD (Conserved Domain Database) CDD is a protein annotation resource that consists of a collection of well-annotated multiple sequence alignment models for ancient domains and full-length proteins.
ChEMBL ChEMBL is a manually curated database of bioactive molecules with drug-like properties. It brings together chemical, bioactivity and genomic data to aid the translation of genomic information into effective new drugs.
CyBase This site is dedicated to the study of a fascinating new class of proteins that possess a cyclic backbone in which the N and C termini have been joined with a conventional amide bond.
DAVID The Database for Annotation, Visualization, and Integrated Discovery (DAVID) provides a comprehensive set of functional annotation tools to help understand the biological meaning of large gene lists.
ENCODE The goal of ENCODE is to build a comprehensive parts list of functional elements in the human genome, including elements that act at the protein and RNA levels,and regulatory elements that control cells and circumstances in which a gene is active.
EXProt (database for EXPerimentally verified Protein functions) EXProt (database for EXPerimentally verified Protein functions) is a new non-redundant database containing protein sequences.
G Protein-coupled Receptor (GPCR) Database The GPCRdb contains data, interactive visualisation and web tools for G protein-coupled receptors (GPCRs).
GDSC (Genomics of Drug Sensitivity in Cancer) GDSC is an academic research program to identify molecular features of cancers that predict response to anti-cancer drugs.
GenBank GenBank ® is the NIH genetic sequence database, an annotated collection of all publicly available DNA sequences (Nucleic Acids Research, 2013 Jan;41(D1):D36-42).
Gene3D Gene3D is a database of protein domain structure annotations for protein sequences.
gnomAD The Genome Aggregation Database (gnomAD) is a resource developed by an international coalition of investigators, with the goal of aggregating and harmonizing both exome and genome sequencing data from a wide variety of large-scale sequencing projects.
IGSR IGSR expands in data type and population diversity the resources from the 1000 Genomes Project.
KEGG KEGG is a database resource for understanding high-level functions and utilities of the biological system.
KLIFS (A knowledge-based structural database to navigate kinase-ligand interaction space) KLIFS is a database that revolves around the protein structure of catalytic kinase domains and the way kinase inhibitors can interact with them.
ModBase ModBase is a database of comparative protein structure models, calculated by our modeling pipeline ModPipe.
PDBe PDBe is a founding member of the Worldwide Protein Data Bank (wwPDB) which collects, organises and disseminates data on biological macromolecular structures. wwPDB Partners: RCSB PDB, PDBj, BMRB, EMDB. Read more about PDBe.
PPT-DB! the PPT-DB! PPT-DB is a database of protein property databases. PPT-DB can be used by both software developers and protein chemists.
PROSITE PROSITE consists of documentation entries describing protein domains, families and functional sites as well as associated patterns and profiles to identify them.
Protein Information Resource (PIR) The Protein Information Resource (PIR) is an integrated public bioinformatics resource to support genomic, proteomic and systems biology research and scientific studies
PubChem PubChem is an open chemistry database at the National Institutes of Health (NIH). “Open” means that you can put your scientific data in PubChem and that others may use it.
RCSB PDB This resource is powered by the Protein Data Bank archive-information about the 3D shapes of proteins, nucleic acids, and complex assemblies that helps students and researchers understand all aspects of biomedicine and agriculture, from protein synthesis
SCOP2 The SCOP database, created by manual inspection and abetted by a battery of automated methods, aims to provide a detailed and comprehensive description of the structural and evolutionary relationships between all proteins whose structure is known.
STRING STRING is a database of known and predicted protein interactions. The interactions include direct (physical) and indirect (functional) associations
SWISS-MODEL SWISS-MODEL is a fully automated protein structure homology-modelling server, accessible via the Expasy web server.
Target Informatics Platform Eidogen-Sertanty’s Target Informatics Platform (TIP) is the world’s first structural informatics system and knowledgebase that enables researchers with the ability to interrogate the druggable genome from a structural perspective.
The Nucleic Acid Knowledgebase (NAKB) The Nucleic Acid Knowledgebase (NAKB), portal for 3D structural information about Nucleic Acids, is successor to the Nucleic Acid Database (NDB).
TransportDB 2.0 TransportDB 2.0 is a relational database describing the predicted cytoplasmic membrane transport protein complement for organisms whose complete genome sequences are available.
UCSC Genome Browser The UCSC Genome Browser database (http://genome.ucsc.edu) and associated tools continue to grow, providing a comprehensive resource of genome assemblies and annotations to scientists and students worldwide.
UniProt UniProt provides the scientific community with a comprehensive,high-quality and freely accessible resource of protein sequence and functional information.
wwPDB Since 1971, the Protein Data Bank archive (PDB) has served as the single repository of information about the 3D structures of proteins, nucleic acids, and complex assemblies.

DB - others

DB - Patents

DB - Pharmacology & Activity

CellMiner CellMiner is a database and query tool designed for the cancer research community to facilitate integration and study of molecular and pharmacological data for the NCI-60 cancerous cell lines.
ChEMBL ChEMBL is a manually curated database of bioactive molecules with drug-like properties. It brings together chemical, bioactivity and genomic data to aid the translation of genomic information into effective new drugs.
Daylight Medchem Database The MedChem Project and BioByte Corp. in Claremont, CA, maintains the MedChem database. This database contains more than 55,000 compounds with 75,000 names and 32,000 CAS numbers.
e-Drug3D e-Drug3D offers a facility to explore FDA approved drugs and active metabolites
GPCR-Bench GPCR-Bench provides a high quality GPCR docking benchmarking set: 25 PDB structures covering all NR structures as of January 2015, and active and decoy compounds in the spirit of DUD.
IUPHAR/BPS Guide to Pharmacology IUPHAR/BPS Guide to PHARMACOLOGY is an expert-curated resource of ligand-activity-target relationships, the majority of which come from high-quality pharmacological and medicinal chemistry literature.
KEGG KEGG is a database resource for understanding high-level functions and utilities of the biological system.
Kinase Knowledgebase (KKB) The Kinase Knowledgebase (KKB) is Eidogen-Sertanty’s database of kinase structure-activity data.
Medical Subject Headings Medical Subject Headings (MESH) Descriptor data and tree
myChEMBL A version of ChEMBL built using Open Source software (Ubuntu, PostgreSQL, RDKit)
NIAID data ecosystem Accelerate your research. Find datasets on Infectious and Immune-mediated Diseases (IID) across many repositories.
PHARMGKB Search for a molecule, gene, variant, or combination
PubChem PubChem is an open chemistry database at the National Institutes of Health (NIH). “Open” means that you can put your scientific data in PubChem and that others may use it.
SABIO-PK SABIO-RK is a curated database that contains information about biochemical reactions, their kinetic rate equations with parameters and experimental conditions.
SciFinder SciFinder is a research discovery tool that allows you to explore the CAS databases that contain literature from many scientific disciplines, including biomedical sciences, chemistry, engineering, materials science, agricultural science, and more!
SMPDB (The Small Molecule Pathway Database) SMPDB (The Small Molecule Pathway Database) is an interactive, visual database containing more than 30 000 small molecule pathways found in humans only.
TCMSP Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform
ZINC a free database of commercially-available compounds for virtual screening. ZINC contains over 230 million purchasable compounds in ready-to-dock, 3D formats.

DB - Properties

AqSolDB a curated reference set of aqueous solubility
BioByte Bio-Loom Bio-Loom has many new features, including the ability to access BioByte’s entire Thor Masterfile database of chemical properties as well as the QSAR database of Hansch equations.
Bordwell pKa Table pKa Values Compilation
ChEMBL ChEMBL is a manually curated database of bioactive molecules with drug-like properties. It brings together chemical, bioactivity and genomic data to aid the translation of genomic information into effective new drugs.
CHEMnetBASE CRC Handbook of Chemistry and Physics CRC Handbook of Chemistry and Physics, one of the most important data reference books used by scientists worldwide for over fifty years.
CHEMnetBASE Properties of Organic Compounds Properties of Organic Compounds in CHEMnetBASE
ChemToolBox ChemToolBox, the swiss army knife of the lab worker, is a freeware which contains numerous scientific data very useful in a laboratory.
DETHERM The numerical database DETHERM provides thermophysical property data, which are indispensable for construction and design of chemical apparatus, plants and processes.
DIPPR DIPPR’s Project 801 Database is recognized as the world’s premier source of critically evaluated thermo-physical properties.
Immediately Dangerous To Life or Health (IDLH) Values Since the development of the original IDLH values in the 1970s and their subsequent revision in 1994 (NIOSH Documentation for Immediately Dangerous to Life or Health Concentrations (IDLH) (1994))pdf icon
IUPAC-NIST Solubility Database A database containing solubilities originally published in the IUPAC (International Union for Pure and Applied Chemistry) – NIST Solubility Data Series is now available online.
Knovel Solvents – A Properties Database Knovel Solvents – A Properties Database provides property data for over 1800 solvents, including 300 green solvents.
NIST Chemistry WebBook Physical data (thermochemical, thermophysical, and ion energetics) for mostly organic compounds. Search by formula, structure, CAS number, and IUPAC name.
OECD Existing Chemicals Database This database can help OECD member countries and the chemical industry select chemicals for sponsorship, track the status of chemical and chemical categories, obtain published OECD assessments, find a SIDS contact point, or view a variety of useful report
Organic Compounds Database This 2483 compound database has been compiled by Harold M. Bell at Virginia Tech. Fill in the form below with as much information as you can. Leave the information blank if you don’t know or you don’t care. Click on the submit button to execute your searc
PHYSICOCHEMICAL PROPERTIES OF POPULAR LIQUIDS This small database covers physical properties of over seventy popular solvents and liquids that may be encountered in a laboratory.
PHYSPROP database This is facilitated by a database of >40,000 chemicals (called PHYSPROP©) that is included in the EPI Suite™ software.
PPT-DB! the PPT-DB! PPT-DB is a database of protein property databases. PPT-DB can be used by both software developers and protein chemists.
PubChem PubChem is an open chemistry database at the National Institutes of Health (NIH). “Open” means that you can put your scientific data in PubChem and that others may use it.
RAIS (Risk Assessment Information System) RAIS (Risk Assessment Information System)
Reaxys Reaxys is a web-based search and retrieval system for chemical compounds, bibliographic data and chemical reactions. It is built to support chemists in their daily work with focussed and relevant information in chemistry.
SciFinder SciFinder is a research discovery tool that allows you to explore the CAS databases that contain literature from many scientific disciplines, including biomedical sciences, chemistry, engineering, materials science, agricultural science, and more!
TerraTox All TerraTox databases contain physico-chemical and biological effects data for thousands of chemicals.
The Wiley Database of Polymer Properties The Wiley Database of Polymer Properties is the single most comprehensive source of physical property data for polymers commercially available, with experimentally determined and selected data for over 2,500 polymers.
ZINC a free database of commercially-available compounds for virtual screening. ZINC contains over 230 million purchasable compounds in ready-to-dock, 3D formats.
안전보건공단 MSDS 안전보건공단에서 운영하는 물질안전보건자료(MSDS)

DB - Reaction & Synthesis

CAS Reactions CAS 반응 컬렉션은 1억 5천만 개 이상의 단일 및 다단계 반응에 대한 상세하고 신뢰할 수 있는 데이터를 제공합니다.
Chemical Reaction Database The chemical reaction database (CRD) is a collection of chemical reactions drawn from the scientific literature and patent literature. Work in progress, for now emphasis on organic reactions
Chemical Synthesis Database ChemSynthesis is a freely accessible database of chemicals. This website contains substances with their synthesis references and physical properties such as melting point, boiling point and density.
Drug Eruption & Reaction Database This unique website allows you to search the profiles of generic and trade name FDA-approved drugs, biological products and biosimilars.
Manifold Compound searching and retrosynthesis planning tool freely accessible to academic users, developed by PostEra
NIST Chemical Kinetics Database The NIST Chemical Kinetics Database includes essentially all reported kinetics results for thermal gas-phase chemical reactions.
Open Reaction Database (ORD) The Open Reaction Database (ORD) is an open-access schema and infrastructure for structuring and sharing organic reaction data, including a centralized data repository.
Organic Syntheses Since 1921, Organic Syntheses has provided the chemistry community with detailed, reliable, and carefully checked procedures for the synthesis of organic compounds.
Organic Synthesis Search Organic Synthesis Search
Reaxys Reaxys is a web-based search and retrieval system for chemical compounds, bibliographic data and chemical reactions. It is built to support chemists in their daily work with focussed and relevant information in chemistry.
SABIO-PK SABIO-RK is a curated database that contains information about biochemical reactions, their kinetic rate equations with parameters and experimental conditions.
Science of Synthesis Science of Synthesis Houben-Weyl Methods of Molecular Transformations is the entirely new edition of the acclaimed reference series, Houben-Weyl.? This new edition is published in English and is available in both print and electronic formats.
SciFinder SciFinder is a research discovery tool that allows you to explore the CAS databases that contain literature from many scientific disciplines, including biomedical sciences, chemistry, engineering, materials science, agricultural science, and more!
SynArchive SynArchive is a free web based application that allows you to browse a growing database of organic syntheses
SyntheticPages SyntheticPages is a freely available interactive database of synthetic chemistry.
The Chemical Thesaurus Reaction Chemistry Database The Chemical Thesaurus reaction chemistry database has extensive links to Wikipedia & NIST.
WebReactions WebReactions is a free, ultra-fast web-based reaction retrieval system based on reaction classification concepts of J. B. Hendrickson. I

DB - Resource Portal

DB - Spectral data

AAT Bioquest Fluorescence & Absorption Spectrum Viewer AAT Bioquest’s interactive Spectrum Viewer is a powerful tool for analysis and comparison of the spectra of common compounds used in absorbance and fluorescence formats.
ACDLABs IR and Raman DB of reference spectra Search commercial databases from FDM, ST Japan, and more, containing thousands of infrared and Raman spectra.
ACDLABs MS database Get More MS Databases Compatible with Your ACD/Labs Software
ACDLABs NMR database ACD/Labs provides a large collection of NMR spectral libraries available for 1H, 13C, 15N, 19F, and 31P nuclei covering a wide range of compounds.
AEDC/EPA spectral database This database was established as a means of archiving and dissemination of spectra and spectroscopic data of species of interest to the pollution monitoring and gas diagnostics community.
Cambridge Structural Database Established in 1965 with historical structures dating back to the 1920s, the Cambridge Structural Database (CSD) now contains over 1.25M accurate 3D structures with data from X-ray and neutron diffraction analyses and additional curation from the CCDC.
ChEMBL ChEMBL is a manually curated database of bioactive molecules with drug-like properties. It brings together chemical, bioactivity and genomic data to aid the translation of genomic information into effective new drugs.
ConQuest ConQuest gives big-data insights with multiple search options by substructure, reference, unit cell, and text terms including known polymorphs and subsets.
Crystallography Open Database Open-access collection of crystal structures of organic, inorganic, metal-organic compounds and minerals, excluding biopolymers.
Fluorophores.org The objective of Fluorophores.org is to provide an accurate, high valuable and comprehensive catalogue of fluorescent (luminescent) dyes, their properties and applications.
FTIRsearch FTIRsearch.com/RAMANsearch.com is a unique web site dedicated to providing analytical chemists with on-line access to high quality FTIR and Raman spectral libraries.
HITRAN online HITRAN is an acronym for high-resolution transmission molecular absorption database.
KnowItAll UV-Vis Spectral Database Collection Wiley’s KnowItAll UV-Vis Spectral Library offers access to over 30,000 UV-Vis spectra—the world’s largest collection of high-quality UV-Vis Sadtler spectra.
MassBank High Quality Mass Spectral Database
Merck on-line catalog Merck freely offers FT-NMR and FT-IR Raman spectra for many chemicals via their online catalog, which is searchable by name, CAS number, Product number, molecular formula, etc.
METLIN Metabolite Searching (MS/MS) Repository of metabolite information and tandem mass spectrometry data designed to facilitate metabolite identification in metabolomics.
NIST Atomic Spectra Database The spectroscopic data may be selected and displayed according to wavelengths or energy levels by choosing one of the following options: LINES, LEVELS, LIBS, Ground States & Ionization Energies
NIST Chemical Kinetics Database The NIST Chemical Kinetics Database includes essentially all reported kinetics results for thermal gas-phase chemical reactions.
NIST Chemistry WebBook Physical data (thermochemical, thermophysical, and ion energetics) for mostly organic compounds. Search by formula, structure, CAS number, and IUPAC name.
nmrshifdb2 nmrshiftdb2 is a NMR database (web database) for organic structures and their nuclear magnetic resonance (nmr) spectra.
Organic Compounds Database This 2483 compound database has been compiled by Harold M. Bell at Virginia Tech. Fill in the form below with as much information as you can. Leave the information blank if you don’t know or you don’t care. Click on the submit button to execute your searc
PhotochemCAD PhotochemCAD™ is a program of calculational modules and accompanying database of absorption and emission spectra aimed at advancing the photosciences.
Photochemisty/Photobiology Database The goal of the Photochemistry/Photobiology Database is to provide scientists with an easily accessible searchable on-line collection of recent literature in photochemistry and photobiology including related fields.
PubChem PubChem is an open chemistry database at the National Institutes of Health (NIH). “Open” means that you can put your scientific data in PubChem and that others may use it.
Raman Spectroscopic Library To complement the increasing use of the technique in this field, the Raman spectra of sixty-four common pigments, both natural and synthetic, known to have been in use before ~1850 AD, have been studied by Raman microscopy.
RDRS (Romanian Database of Raman Spectroscopy) The RDRS website contains 72 individual mineral species (natural and synthetic) (+77 artefacts sample with over 200 Raman spectra of black, red, white, green and blue pigments) with description of crystal structure, sample image, origin of the sample.
Reaxys Reaxys is a web-based search and retrieval system for chemical compounds, bibliographic data and chemical reactions. It is built to support chemists in their daily work with focussed and relevant information in chemistry.
RRUFF (Raman) Free database of raman spectra for 6,000 characterized minerals.
SciFinder SciFinder is a research discovery tool that allows you to explore the CAS databases that contain literature from many scientific disciplines, including biomedical sciences, chemistry, engineering, materials science, agricultural science, and more!
SDBS (Spectral DataBaSe for organic compounds) SDBS is an integrated spectral database system for organic compounds,which includes 6 different types of spectra under a directory of the compounds. EI-MS, FT-IR, 1H NMR, 13C NMR, Raman and ESR.
SPECTR-W3 Russian database of experimental, theoretical, and compiled data on spectoscopic properties of atoms and ions complemented with some data on electron-collisional cross-sections and rates
SpectraBase Online Spectral Database: Quick access to millions of NMR, IR, Raman, UV-Vis, and Mass Spectra.
Spectral Databases From the Leader in Spectral Data. Quality Data (IR, GC-MS, LC-MS, NMR, Raman, UV-Vis)
Spectroscopy Ninja Fluorescence data and optical spectral data in general is only scarcely available online.
The HITRAN Database HITRAN is an acronym for high-resolution transmission molecular absorption database. HITRAN is a compilation of spectroscopic parameters that a variety of computer codes use to predict and simulate the transmission and emission of light in the atmosphere.
The Open Spectral Database a place where scientists can share spectral data and export it in a number of formats in order to do open science. Each spectrum gets a persistent identifier and contributors can get recognition for their contributions.
USGS Spectral Library Researchers at the USGS Spectroscopy Laboratory have measured the spectral reflectance of thousands of materials in the lab and compiled them in the USGS Spectral Library.
UV/Vis+ Photochemistry Database The “UV/Vis+ Photochemistry Database” is a non-profit project established in 2000 and is subdivided into a Spectra Service and a Literature Service.
Wiley SmartSpectra IR Database Collection The Wiley SmartSpectra IR Database Collection provides access to an impressive 250,000 high-quality spectra.

DB - Substance specific

DB - Synthetic Polymer

DB - Target Binding

BindingDB BindingDB is a FAIRsharing knowledgebase that accelerates biomedical research and innovation by extracting, accumulating, organizing, and annotating protein-ligand interaction datasets.
BRENDA BRENDA is the main collection of enzyme functional data available to the scientific community.
ChEMBL ChEMBL is a manually curated database of bioactive molecules with drug-like properties. It brings together chemical, bioactivity and genomic data to aid the translation of genomic information into effective new drugs.
Developmental Therapeutics Program (DTP) Data The NCI Development Therapeutics Program (DTP) provides services and resources to the academic and private-sector research communities worldwide to facilitate the discovery and development of new cancer therapeutic agents.
Ligand Expo Ligand Expo (formerly Ligand Depot) provides chemical and structural information about small molecules within the structure entries of the Protein Data Bank.
Ligand-Gated Ion Channel Database Repository of genes and research antibodies, plasmids and Elisa kits
MINT (The Molecular INTeraction Database) MINT is a public and open source database focusing on experimentally verified protein-protein interactions mined from the scientific literature by expert curators.
PAPPL Protein-Ligand Complex Dataset The 161 protein-ligand complexes uploaded here have been prepared in the force field compatible manner
PDBbind-CN The aim of the PDBbind database is to provide a comprehensive collection of experimentally measured binding affinity data for all biomolecular complexes deposited in the Protein Data Bank (PDB).
PDBbind+ PDBbind+ is an enhanced and commercialized version of the original PDBbind-CN website (http://www.pdbbind.org.cn).
PDSP Ki database The PDSP Ki database is a unique resource in the public domain which provides information on the abilities of drugs to interact with an expanding number of molecular targets.
Protein Ligand Database Protein Ligand Database: including binding energies of protein-ligand complexes.
PubChem PubChem is an open chemistry database at the National Institutes of Health (NIH). “Open” means that you can put your scientific data in PubChem and that others may use it.
RCSB PDB This resource is powered by the Protein Data Bank archive-information about the 3D shapes of proteins, nucleic acids, and complex assemblies that helps students and researchers understand all aspects of biomedicine and agriculture, from protein synthesis
sc-PDB An Annotated Database of Druggable Binding Sites from the Protein DataBa
TTD (Therapeutic Target Database) Therapeutic Target Database (TTD) is a database to provide information about the known and explored therapeutic protein and nucleic acid targets, the targeted disease, pathway information and the corresponding drugs directed at each of these targets.
wwPDB Since 1971, the Protein Data Bank archive (PDB) has served as the single repository of information about the 3D structures of proteins, nucleic acids, and complex assemblies.
ZINC a free database of commercially-available compounds for virtual screening. ZINC contains over 230 million purchasable compounds in ready-to-dock, 3D formats.