PI3Kδ Inhibitor Compound 48: 3D Molecular Structure for Acute Lung Injury Treatment

A 3D molecular structure file for a novel 4-methylquinazoline derivative identified as a potent and selective PI3Kδ inhibitor. The compound, designated 48, exhibited single-digit nanomolar potency and was evaluated in murine models of LPS-induced acute lung injury. The data was authored by Deyu Wu and last updated on 2026-05-24.

Use Cases

• Molecular docking simulations based on the provided 3D structure of compound 48
• Analyzing protein-ligand interactions for PI3Kδ based on the described inhibitor scaffold
• Structure-activity relationship studies based on the series of 4-methylquinazoline derivatives mentioned
• Virtual screening for selective kinase inhibitors based on the described selectivity over other PI3K isoforms

Strengths

• File size is 3.0 MB, suggesting a detailed molecular model
• The description provides specific biological activity data, including single-digit nanomolar potency and selectivity

Limitations

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

Provenance

Source

figshare

Collection Method

Structure-based drug design and synthesis, as described

Freshness

Last updated 2026-05-24 13:08:39; freshness should be verified