a public, web-accessible database of measured binding affinities, focusing chiefly on the interactions of protein considered to be drug-targets with small, drug-like molecules. BindingDB contains 1,250,748 binding data, for 6,453 protein targets and 552,019 small molecules.
There are 2291 protein-ligand crystal structures with BindingDB affinity measurements for proteins with 100% sequence identity, and 5816 crystal structures allowing proteins to 85% sequence identity.

• Compounds
  • Cambridge Structural Databse (CCDC)
  • eMolecules
  • ZINC
  • PubChem
  • ChemSpider
  • ChemBL
  • Distributed Structure-Searchable Toxicity
  • NCI
  • SureChEMBL Open Patent database
  • GDB
  • Life Chemicals
  • DrugBank
  • UniChem
• PROTEINS
  • PDB
  • UniProt
  • BindingDB

Compounds

Cambridge Structural Databse (CCDC)

https://www.ebi.ac.uk/unichem/ucquery/listSources

Commercial

eMolecules

https://www.emolecules.com/info/products-data-downloads.html

ZINC

http://zinc.docking.org/browse/subsets/

PubChem

http://www.ncbi.nlm.nih.gov/guide/chemicals-bioassays/#downloads_

Belong to NCBI

ChemSpider

ChemBL

Distributed Structure-Searchable Toxicity

https://www.epa.gov/chemical-research/distributed-structure-searchable-toxicity-dsstox-database

NCI

https://cactus.nci.nih.gov/download/nci/

SureChEMBL Open Patent database

https://www.surechembl.org/search/

Including Marvin JS molecular sketching tool

GDB

http://pubs.acs.org/doi/abs/10.1021/ci300415d

Virtual library by iterating all possible (organic chemistry meaningful) connectivie pattern for upto 17 atoms.

Life Chemicals

http://www.lifechemicals.com/

DrugBank

http://www.drugbank.ca/releases/latest

UniChem

https://www.ebi.ac.uk/unichem/ucquery/listSources

Contains many amagamation of sources above

PROTEINS

PDB

http://www.rcsb.org/pdb/home/home.do

UniProt

http://www.uniprot.org/

BindingDB

https://www.bindingdb.org/bind/index.jsp

a public, web-accessible database of measured binding affinities, focusing chiefly on the interactions of protein considered to be drug-targets with small, drug-like molecules. BindingDB contains 1,250,748 binding data, for 6,453 protein targets and 552,019 small molecules.
There are 2291 protein-ligand crystal structures with BindingDB affinity measurements for proteins with 100% sequence identity, and 5816 crystal structures allowing proteins to 85% sequence identity.

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