MultiTargetDB

A comprehensive database for multi-target drug discovery, integrating bioactivity data from ChEMBL, BindingDB, TTD, DrugBank, and KEGG.

Version 1.3 — Released 2026-04-24

226,173

Multi-Target Molecules

6,761

Protein Targets

683,991

Bioactivity Records

13,930

Clinical-Stage Molecules

2,596

DrugBank Annotated Drugs

812

DrugBank Approved Drugs
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About MultiTargetDB

MultiTargetDB is a curated database dedicated to multi-target drug discovery. It integrates high-quality bioactivity data from multiple public sources:

  • ChEMBL 36 — Manually curated bioactivity molecules and drug targets
  • BindingDB — Comprehensive measured binding affinities
  • TTD (Therapeutic Target Database) — Gold-standard multi-target agents
  • DrugBank 5.1.15 — Clinical drug annotations, ATC classification, target action mechanisms

All molecules have been standardized (RDKit canonical SMILES, salt removal, neutralization), filtered (PAINS A/B/C removal), and confirmed to interact with ≥2 distinct protein targets at pChEMBL ≥ 6.0. Target annotations are enriched via UniProt and KEGG.