{"title":"Approved drug library","description":"2,104 approved small-molecule drugs from ChEMBL with SMILES, PubChem CIDs, drug-likeness descriptors, mechanisms, ATC classes, and an FDA status checked against Drugs@FDA. Download as CSV, JSON, or a docking-ready 3D SDF.","slug":"small-molecule-drugs","url":"https://proteiniq.io/datasets/small-molecule-drugs","version":"2026.10.05","updatedAt":"2026-10-05","license":{"id":"CC-BY-SA-3.0","name":"Creative Commons Attribution-ShareAlike 3.0 Unported","url":"https://creativecommons.org/licenses/by-sa/3.0/"},"attribution":"Approved drug library by ProteinIQ (https://proteiniq.io/datasets/small-molecule-drugs), compiled from ChEMBL, FDA Drugs@FDA, PubChem, RDKit. Licensed under CC BY-SA 3.0 (https://creativecommons.org/licenses/by-sa/3.0/).","citation":"ProteinIQ (2026). Approved drug library, version 2026.10.05. https://proteiniq.io/datasets/small-molecule-drugs","sources":[{"name":"ChEMBL","url":"https://www.ebi.ac.uk/chembl/","role":"Approved drugs (max_phase 4), parent and salt hierarchy, names, mechanisms of action, ATC classes, and first approval years from ChEMBL 37.","licenseNote":"ChEMBL is licensed CC BY-SA 3.0, so this library and anything derived from it is shared under CC BY-SA 3.0 with attribution to ChEMBL."},{"name":"FDA Drugs@FDA","url":"https://www.fda.gov/drugs/drug-approvals-and-databases/drugsfda-data-files","role":"Active ingredients and marketing status of approved US drug products (data files of 2026-10-01), used for the FDA status column.","licenseNote":"US government work in the public domain."},{"name":"PubChem","url":"https://pubchem.ncbi.nlm.nih.gov/","role":"PubChem CIDs matched by standard InChIKey and checked against PubChem’s own InChIKey.","licenseNote":"NCBI places no restrictions on PubChem data, though original submitters may retain rights in submitted records."},{"name":"RDKit","url":"https://www.rdkit.org/","role":"Canonical SMILES, formulas, descriptors, and 3D conformers (ETKDGv3 and MMFF94)."}],"columns":[{"key":"name","label":"Name"},{"key":"chemblId","label":"ChEMBL ID"},{"key":"pubchemCid","label":"PubChem CID"},{"key":"smiles","label":"SMILES","description":"Canonical isomeric SMILES of the parent compound (RDKit)."},{"key":"formula","label":"Formula"},{"key":"molecularWeight","label":"MW (g/mol)"},{"key":"clogp","label":"cLogP","description":"Crippen octanol/water logP calculated with RDKit."},{"key":"tpsa","label":"TPSA (Ų)","description":"Topological polar surface area calculated with RDKit."},{"key":"hbd","label":"HBD","description":"Hydrogen-bond donors (RDKit)."},{"key":"hba","label":"HBA","description":"Hydrogen-bond acceptors (RDKit)."},{"key":"rotatableBonds","label":"Rotatable bonds"},{"key":"lipinskiViolations","label":"Ro5 violations","description":"How many of MW > 500, cLogP > 5, HBD > 5 and HBA > 10 the structure breaks."},{"key":"firstApproval","label":"First approval","description":"Earliest known approval year recorded by ChEMBL."},{"key":"therapeuticClass","label":"Therapeutic class","description":"ATC level 2 subgroup, the most common one when a drug has several codes."},{"key":"mechanism","label":"Mechanism","description":"Primary mechanism of action recorded by ChEMBL."},{"key":"fdaStatus","label":"FDA status","description":"Approved: a currently marketed Drugs@FDA product contains the drug. 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