Novel PI3Kα Inhibitors: Molecular Structures for Anticancer Drug Discovery

A 2026 study by Yunxia Wang presents molecular structures of novel disubstituted l-prolinamide derivatives designed as selective PI3Kα inhibitors. The dataset includes structures for compounds evaluated for high selectivity, with one compound showing over 1200-fold selectivity for PI3Kα over other isoforms. The data is shared on figshare under a CC-BY-NC-4.0 license.

Use Cases

• Molecular docking studies based on the described PI3Kα inhibitor structures.
• Structure-activity relationship (SAR) analysis based on the series of synthesized l-prolinamide derivatives.
• Virtual screening for PI3Kα selectivity based on the described hinge region residue differences.
• Pharmacokinetic property prediction based on the in vivo efficacy data mentioned for compound 26.

Strengths

• Includes specific selectivity fold-change data (e.g., 1268-fold over PI3Kβ) for key compounds.
• Data is recent, last updated on 2026-03-18.
• File format (PDB) is a standard for 3D molecular structure data.

Limitations

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

Provenance

Source

figshare, author Yunxia Wang.

Collection Method

Data likely originates from a computational chemistry and experimental biology study involving compound design, synthesis, and evaluation.

Freshness

Last updated 2026-03-18 12:38:47; freshness should be verified.