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
Metaregistry

The metaregistry provides mappings between the Bioregistry and other registries. There are 3 mappings to external registries for ligandbox.

Registry Name Metaprefix External Prefix
Identifiers.org miriam ligandbox
Name-to-Thing n2t ligandbox
Prefix Commons prefixcommons LIGANDBOX
Providers

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

Name Metaprefix URI
LigandBox ligandbox http://www.mypresto5.com/ligandbox/cgi-bin/liginf.cgi?id=D00001
Bioregistry bioregistry https://bioregistry.io/ligandbox:D00001
Identifiers.org miriam https://identifiers.org/ligandbox:D00001
Name-to-Thing n2t https://n2t.net/ligandbox:D00001