Kinase Inhibitors and Scaffolds with High-Confidence Activity Data

A set of kinase inhibitors and scaffolds assembled from ChEMBL release 18. The data includes high-confidence activity assessments for compound and scaffold coverage of the human kinome. It was provided by Ye Hu from the University of Bonn.

Use Cases

• Assess compound and scaffold coverage of the human kinome based on the provided high-confidence activity data.
• Analyze structural relationships between scaffolds based on the described sets of scaffolds.
• Study inhibitor promiscuity based on the described varying degrees of scaffold promiscuity.
• Identify highly potent kinase inhibitors based on the provided sets of scaffolds.

Strengths

• Data is sourced from ChEMBL release 18, a well-known bioactivity database.
• Includes high-confidence activity data for kinase inhibitors and scaffolds.
• Provides subsets of scaffolds categorized by structural relationships, promiscuity, and potency.

Limitations

• Description metadata is limited; actual data quality requires manual inspection after download.
• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment.

Provenance

Source

ChEMBL release 18

Collection Method

Assembled from the ChEMBL database based on activity assessments.