Novel PI3Kα Inhibitors: Molecular Structures for Anticancer Drug Discovery

1.8 MB of molecular structure data in PDB format, detailing a series of novel disubstituted l-prolinamide derivatives designed as selective PI3Kα inhibitors. The dataset was authored by Yunxia Wang and last updated on March 18, 2026. It includes the structure of compound 26, which exhibited high selectivity over other PI3K isoforms.

Use Cases

• Molecular docking studies based on the described ATP-binding pocket differences
• Virtual screening for PI3Kα inhibitors based on the novel l-prolinamide scaffold
• Structure-activity relationship analysis for PI3K isoform selectivity
• Pharmacokinetic property prediction for preclinical drug candidates

Strengths

• Includes molecular structure data (PDB format) for a novel chemical series
• Focuses on a compound with documented high selectivity (1268-fold over PI3Kβ)
• Dataset is licensed for open, non-commercial research (CC-BY-NC-4.0)

Limitations

• Row count is unknown, which may limit suitability assessment
• Column-level documentation is absent; field semantics must be inferred after download
• Data may reflect the specific experimental bias inherent to the single-source study

Provenance

Source

Yunxia Wang via figshare

Collection Method

Likely generated from computational design and experimental synthesis described in the associated study.

Freshness

Last updated 2026-03-18 12:38:48; freshness should be verified