LigandBox is a database of 3D compound structures. Compound information is collected from the catalogues of various commercial suppliers, with approved drugs and biochemical compounds taken from KEGG and PDB databases. Each chemical compound in the database has several 3D conformers with hydrogen atoms and atomic charges, which are ready to be docked into receptors using docking programs. Various physical properties, such as aqueous solubility (LogS) and carcinogenicity have also been calculated to characterize the ADME-Tox properties of the compounds.

Prefix

ligandbox

Links

Homepage

Contact

Missing Contact

Pattern for Local Unique Identifiers

Local identifiers in LigandBox should match this regular expression:
^(HTS|KSH)[0-9]{4}-[0-9]{8}|PDB_[0-9,A-Z]{2,3}|[CD][0-9]{5}$

Example Local Unique Identifier

D00001   Resolve

Pattern for CURIES

Compact URIs (CURIEs) constructed from LigandBox should match this regular expression:
^ligandbox:(HTS|KSH)[0-9]{4}-[0-9]{8}|PDB_[0-9,A-Z]{2,3}|[CD][0-9]{5}$

Example CURIE

ligandbox:D00001

The metaregistry provides mappings between the Bioregistry and other registries. There are 4 mappings to external registries for this resource with 2 unique external prefixes.

A provider turns a local unique identifiers from a resource into a URI. Many providers are also resolvable as URLs (i.e., they can be used in a web browser).

The local unique identifier D00001 is used to demonstrate the providers available for LigandBox. A guide for curating additional providers can be found here.