X-Ray Structures Of Target-Ligand Complexes Containing Compounds With Assay Interference Potential

A total of 2755 crystallographic complexes with ligands containing PAINS motifs were extracted from the Protein Data Bank (PDB). These X-ray structures are made available as PDB identifiers together with their crystalized ligands (Component Identifier and Aromatic nonstereo SMILES). For each complex the resolution and R-free values (if available) are provided.本数据集从蛋白质数据库（Protein Data Bank，PDB）中提取得到共计2755个携带有含泛assay干扰化合物（Pan Assay Interference Compounds，PAINS）结构基序配体的晶体复合物。这些X射线晶体结构以PDB标识符形式，与其结晶配体（包含组分标识符与芳香族非立体SMILES）一同对外公开。针对每个复合物，均提供其晶体分辨率与R_free值（若可获取）。