{"title":"Astex Diverse Set","description":"Index of the 85 protein-ligand complexes in the Astex Diverse Set, the classic redocking benchmark, with ligand SMILES, resolution, and RCSB links.","slug":"astex-diverse-set","url":"https://proteiniq.io/datasets/astex-diverse-set","version":"2026.10.05","updatedAt":"2026-10-05","license":{"id":"CC-BY-4.0","name":"Creative Commons Attribution 4.0 International","url":"https://creativecommons.org/licenses/by/4.0/"},"attribution":"Astex Diverse Set by ProteinIQ (https://proteiniq.io/datasets/astex-diverse-set), compiled from Hartshorn et al. (2007), Journal of Medicinal Chemistry, Astex Diverse Set download (CCDC), PoseBusters paper data (Zenodo), RCSB Protein Data Bank and Chemical Component Dictionary. Licensed under CC BY 4.0 (https://creativecommons.org/licenses/by/4.0/).","citation":"ProteinIQ (2026). Astex Diverse Set, version 2026.10.05. https://proteiniq.io/datasets/astex-diverse-set","sources":[{"name":"Hartshorn et al. (2007), Journal of Medicinal Chemistry","url":"https://doi.org/10.1021/jm061277y","role":"Paper that defined the 85 complexes and how they were selected."},{"name":"Astex Diverse Set download (CCDC)","url":"https://www.ccdc.cam.ac.uk/support-and-resources/downloads/","role":"Official prepared protein and ligand files. Cited and linked, not mirrored.","licenseNote":"Downloads require accepting the CCDC test set agreement."},{"name":"PoseBusters paper data (Zenodo)","url":"https://zenodo.org/records/8278563","role":"Complex identifiers, sequence identity to PDBbind 2020, and cofactor flags.","licenseNote":"Released under CC BY 4.0."},{"name":"RCSB Protein Data Bank and Chemical Component Dictionary","url":"https://www.rcsb.org/","role":"Release dates, resolution, the protein chain nearest each ligand with its UniProt accession, and ligand names and SMILES from the Chemical Component Dictionary.","licenseNote":"PDB data are released under CC0 1.0."}],"columns":[{"key":"pdbId","label":"PDB ID"},{"key":"ligandId","label":"Ligand","description":"Chemical Component Dictionary code of the ligand."},{"key":"name","label":"Ligand name","description":"Name as recorded in the Chemical Component Dictionary."},{"key":"proteinName","label":"Protein","description":"UniProt name of the protein chain with the most contacts to the ligand."},{"key":"resolution","label":"Resolution (Å)"},{"key":"releaseDate","label":"PDB release"},{"key":"sequenceIdentity","label":"Seq. identity (%)","description":"Maximum sequence identity between the protein and any chain in the PDBbind General Set v2020, from the PoseBusters paper data."},{"key":"smiles","label":"SMILES","description":"Chemical Component Dictionary SMILES, parsed and canonicalized with RDKit."},{"key":"formula","label":"Formula"},{"key":"molecularWeight","label":"MW (g/mol)"},{"key":"uniprotId","label":"UniProt"},{"key":"organism","label":"Organism"},{"key":"hasCofactors","label":"Cofactors","description":"Whether metal ions or other non-protein components sit within 4 Å of the ligand, from the PoseBusters paper data."},{"key":"inchiKey","label":"InChIKey"},{"key":"structureFile","label":"Structure file","description":"RCSB coordinate format loaded by send to tool. Large entries are only available as mmCIF."},{"key":"notes","label":"Notes"}],"rowCount":85,"rows":[{"id":"1G9V_RQ3","pdbId":"1G9V","ligandId":"RQ3","name":"2-{4-[(3,5-DIMETHYLANILINO)-CARBONYL-METHYL]-PHENOXY}-2-METHYLPROPIONIC ACID","proteinName":"Hemoglobin subunit alpha","resolution":1.85,"releaseDate":"2000-12-06","sequenceIdentity":32.2,"smiles":"Cc1cc(C)cc(NC(=O)Cc2ccc(OC(C)(C)C(=O)O)cc2)c1","formula":"C20H23NO4","molecularWeight":341.41,"uniprotId":"P69905","organism":"Homo sapiens","hasCofactors":false,"inchiKey":"BNFRJXLZYUTIII-UHFFFAOYSA-N","structureFile":"PDB"},{"id":"1GKC_NFH","pdbId":"1GKC","ligandId":"NFH","name":"N~2~-[(2R)-2-{[formyl(hydroxy)amino]methyl}-4-methylpentanoyl]-N,3-dimethyl-L-valinamide","proteinName":"Matrix metalloproteinase-9","resolution":2.3,"releaseDate":"2002-05-16","sequenceIdentity":99.4,"smiles":"CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)CN(O)C=O)C(C)(C)C","formula":"C15H29N3O4","molecularWeight":315.41,"uniprotId":"P14780","organism":"Homo 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