ROCK2 Inhibitor Chemical Structures for Pulmonary Fibrosis Therapy

487.5 KB of chemical structure data from a rational optimization campaign for Rho-associated coiled-coil containing protein kinase 2 inhibitors. The dataset, authored by Zhi Cao and last updated in May 2026, likely contains molecular structures developed to disrupt planarity and improve physicochemical properties for treating pulmonary fibrosis.

Use Cases

• Training predictive models for ROCK2 inhibitor potency based on scaffold and substituent features
• Analyzing relationships between molecular planarity and kinetic solubility from the described optimization strategies
• Studying structural motifs linked to metabolic stability and kinase selectivity in the developed compound series

Strengths

• 487.5 KB of structured chemical data, likely in PDB format
• Describes a specific, validated lead compound (39) with an IC50 of 0.0081 μM and kinetic solubility of 77 μg/mL

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

Likely generated from chemical synthesis and biological evaluation experiments described in the associated research.

Freshness

Last updated 2026-05-25 13:05:50; freshness should be verified