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

Zenodo2018-01-10 更新2026-04-07 收录

药物筛选干扰化合物识别

蛋白-配体复合物结构

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https://zenodo.org/record/1144030 数据链接链接失效反馈

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资源简介：

A total of 2755 crystallographic complexes with ligands containing PAINS-defining substructures were extracted from the Protein Data Bank (PDB). PDB identifiers of these structures are made available together with the the corresponding PDB_PAINS (component identifier, aromatic nonstereo SMILES, PAINS class).

提供机构：

Pharmaceutical Institute, Rheinische Friedrich-Wilhelms-Universität, An der Immenburg 4, D-53121 Bonn, Germany; Department of Life Science Informatics, B-IT, LIMES Program Unit Chemical Biology and Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universität, Dahlmannstr.2, D-53113 Bonn, Germany Pharmaceutical Institute, Rheinische Friedrich-Wilhelms-Universität, An der Immenburg 4, D-53121 Bonn, Germany; Department of Life Science Informatics, B-IT, LIMES Program Unit Chemical Biology and Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universität, Dahlmannstr.2, D-53113 Bonn, Germany

创建时间：

2018-01-10