Classification Of Binding Modes For Kinase-Inhibitor Complex Structures, 3D Activity Cliffs Formed By Kinase Inhibitors, And Structural Analogues Of 3D-Cliff Compounds

Name: Classification Of Binding Modes For Kinase-Inhibitor Complex Structures, 3D Activity Cliffs Formed By Kinase Inhibitors, And Structural Analogues Of 3D-Cliff Compounds
Creator: 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; 2Pharmaceutical 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.
Published: 2014-07-23T00:00:00+08:00

Zenodo2014-07-23 更新2026-04-07 收录

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资源简介：

The classification of crystallographic binding modes is provided for 884 kinase-inhibitor complex structures that were assembled from PDB. In addition, a total of 105 three-dimensional activity cliffs formed by 3D kinase inhibitors are listed. Their corresponding potency information is also given. Furthermore, the 2D structural analogues of 3D cliff-forming inhibitors were identified from ChEMBL database, on the basis of matched molecular pairs. These analogs and their activity information are also provided.

提供机构：

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; 2Pharmaceutical 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：

2014-07-23