Published May 7, 2015
| Version v1
Dataset
Open
Currently available 3D activity cliffs and 2D-analogs of 3D-cliff compounds
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, University of Bonn, An der Immenburg 4, D-53121 Bonn, Germany.
- 2. 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.
- 3. Pharmaceutical Institute, University of Bonn, An der Immenburg 4, D-53121 Bonn, Germany.
Description
Three dimensional activity cliffs (3D-cliffs) were systematically determined based on currently available X-ray structures in PDB. The list of all 236, 292, 595 3D-cliffs that were identified from the Ki, IC50, and Ki/IC50 sets, respectively, is provided. In addition, on the basis of matched molecular pairs, the 2D structural analogs of 3D-cliff compounds identified from ChEMBL database (release 19) are given.