Published January 10, 2018
| Version v2
Dataset
Open
X-Ray Structures of Target-Ligand Complexes Containing Compounds with Assay Interference Potential
Authors/Creators
- 1. 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
- 2. Pharmaceutical Institute, Rheinische Friedrich-Wilhelms-Universität, An der Immenburg 4, D-53121 Bonn, Germany
- 3. 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
Description
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).
Files
Files
(226.1 kB)
| Name | Size | Download all |
|---|---|---|
|
md5:efa5a407cbaa220be037a620d3e22318
|
226.1 kB | Download |