GtoPdb Get Ligand Properties
Get the chemical structure and computed molecular properties of a ligand from the Guide to Pharmacology (GtoPdb / IUPHAR-BPS) by its ligand ID. Merges two keyless endpoints into one record: structure (canonical SMILES, InChI, InChIKey, IUPAC name) and molecularProperties (molecular weight, logP, hydrogen-bond donors/acceptors, rotatable bonds, topological polar surface area, Lipinski rule-of-five violation count). Use GtoPdb_search_ligands first to find a ligand_id (e.g., aspirin = 4139). No au…
Overview
Get the chemical structure and computed molecular properties of a ligand from the Guide to Pharmacology (GtoPdb / IUPHAR-BPS) by its ligand ID. Merges two keyless endpoints into one record: structure (canonical SMILES, InChI, InChIKey, IUPAC name) and molecularProperties (molecular weight, logP, hydrogen-bond donors/acceptors, rotatable bonds, topological polar surface area, Lipinski rule-of-five violation count). Use GtoPdb_search_ligands first to find a ligand_id (e.g., aspirin = 4139). No authentication required.
Schema
JSON Schema the agent (or your API call) must match.
View JSON schemaExpandCollapse
Examples (1)
Default GtoPdb Get Ligand Properties call
Public-safe example · rate-limited
Identifiers
- Catalog ID
- tu_GtoPdb_get_ligand_properties
- Tool name
- GtoPdb_get_ligand_properties
- Added
- 2026-07-29 18:13Z
- Tags
- tooluniverse