BindingDB Entry 50026483: Aurora Kinase Inhibitor Discovery Data

A dataset from a study demonstrating a fragment-based lead discovery method combining site-directed ligand discovery with dynamic combinatorial chemistry. The research targeted the Aurora A kinase protein to identify inhibitors spanning its purine-binding site and adaptive pocket. The dataset was contributed by Sunesis (United States) and is hosted on the paperswithcode platform.

Use Cases

• Train models to predict protein-ligand binding based on the described fragment-based screening method.
• Benchmark virtual screening algorithms using data from the described dynamic combinatorial chemistry technique.
• Analyze structure-activity relationships for kinase inhibitors based on the described binding mode characterization.

Strengths

• Data originates from a published scientific study with a described experimental method.
• Focuses on a specific, well-characterized drug target, Aurora A kinase.

Limitations

• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment.
• Last update date is unknown; freshness unverified.

Provenance

Source

BindingDB / Sunesis (United States)

Collection Method

Experimental study using site-directed dynamic combinatorial chemistry and crystallography.