884 kinase-inhibitor complex structures from the Protein Data Bank are classified by crystallographic binding mode. The dataset also lists 105 three-dimensional activity cliffs formed by kinase inhibitors, with corresponding potency data, and provides 2D structural analogues of cliff-forming inhibitors identified from the ChEMBL database. It was assembled by Norbert Furtmann at the University of Bonn.
Use Cases
- Classifying protein-ligand binding modes based on crystallographic structures.
- Analyzing three-dimensional activity cliffs based on provided potency information.
- Identifying structural analogues of cliff-forming compounds using matched molecular pairs.
- Training models to predict inhibitor activity from structural and binding mode data.
Strengths
- Provides binding mode classifications for 884 kinase-inhibitor complex structures.
- Lists 105 three-dimensional activity cliffs with associated potency data.
- Includes structural analogues from the ChEMBL database, expanding the chemical space for analysis.
Limitations
- Column-level documentation is absent; field semantics must be inferred after download.
- Row count for the analogue data is unknown, which may limit suitability assessment.
- Last update date is unknown; freshness unverified.
Provenance
- Source
- University of Bonn
- Collection Method
- Assembled from the Protein Data Bank (PDB) and ChEMBL database.
- Time Range
- null
- Freshness
- unknown
- Geography
- null