Download

All data is freely available in TSV (tab-separated) format. No registration required.

Dataset Downloads
File Description Key Columns Size
MultiTargetDB_Molecules.tsv Molecule master table InChIKey, SMILES, n_targets, clinical status, Pfam stratification, source 35.8 MB
MultiTargetDB_Targets.tsv Protein target annotations UniProt AC, gene symbol, protein name, organism, organism category, Pfam domains 0.7 MB
MultiTargetDB_Activities.tsv Activity records InChIKey, UniProt AC, pChEMBL, affinity type, n_records, source, organism category 47.2 MB
MultiTargetDB_Pathways.tsv KEGG pathway mappings UniProt AC, gene symbol, pathway ID, pathway name (Human+Pathogen filtered) 0.9 MB
MultiTargetDB_Diseases.tsv KEGG disease mappings UniProt AC, gene symbol, disease ID, disease name (Human+Pathogen filtered) 0.1 MB
MultiTargetDB_DrugBank.tsv DrugBank clinical annotations InChIKey, DrugBank ID, drug name, groups, ATC codes, description 0.7 MB
MultiTargetDB_Network.tsv Target co-occurrence network Target_A, Target_B, Co-occurrence count (top 1,000 pairs) 0.0 MB N/A
REST API

Access MultiTargetDB programmatically via our REST API.

GET /api/v1/molecule/<InChIKey> — Molecule detail
GET /api/v1/target/<UniProt_AC> — Target detail
GET /api/v1/search?q=...&type=molecule|target — Search
GET /api/v1/molecules?page=&per_page=&clinical= — Molecule list
GET /api/v1/targets?page=&per_page=&organism_category= — Target list
GET /api/v1/search/combination?targets=...&logic=and — Combination search
GET /api/v1/statistics — Database statistics
POST /api/v1/batch — Batch InChIKey query
Swagger API Docs
How to Cite

MultiTargetDB: A comprehensive database for multi-target drug discovery integrating ChEMBL, BindingDB, TTD, DrugBank, and KEGG.