Compounds with multi-target activity from X-ray structures, corresponding analog series, and associated scaffolds

A total of 702 crystallographic ligands with activity against multiple targets from different protein families (multi-family ligands) were extracted from the Protein Data Bank (PDB). These ligands are made available as aromatic non-stereo SMILES strings together with their target information. A subset of these ligands were also found in the ChEMBL database yielding additional target annotations. Target and family assignments were made following the UniProt classification scheme.  In addition, 133 analog-series-based (ASB) scaffolds were derived from series of PDB ligands and structural analogs identified in ChEMBL, which are also made available. For each ASB scaffold, the number of analogs, targets, and target families is provided (union of PDB and ChEMBL annotations).