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.

Missing Contact
Pattern for Local Unique Identifiers

Local identifiers in LigandBox should match this regular expression:

Example Local Unique Identifier
D00001   Resolve
Pattern for CURIES

Compact URIs (CURIEs) constructed from LigandBox should match this regular expression:

Example CURIE
Metaregistry LigandBox

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.

Registry Name Registry Metaprefix External Prefix Curate
BioContext biocontext LIGANDBOX
Integbio Integbio logo integbio nbdc00551 logo miriam ligandbox
N2T Name-to-Thing logo n2t ligandbox

Providers are various services that resolve CURIEs to URLs. The example CURIE ligandbox:D00001 is used to demonstrate the provides available for this resource. Generation of OLS and BioPortal URLs requires additional programmatic logic beyond string formatting.

Name Metaprefix URI
LigandBox ligandbox
Bioregistry bioregistry miriam
Name-to-Thing n2t