C52: CSF1R Inhibitor Structures for Acute Liver Injury Treatment

A series of molecular structures for Colony-stimulating factor 1 receptor (CSF1R) inhibitors, including compound C52, designed for treating acetaminophen-induced acute liver injury. The dataset was published by Xue Yuan on figshare in April 2026. It contains Protein Data Bank (PDB) files with a total size of 558.8 KB.

Use Cases

• Molecular docking studies based on the reported CSF1R inhibitor structures.
• Analyzing structure-activity relationships for kinase selectivity based on the described optimization strategy.
• Modeling protein-ligand interactions for the p-CSF1R/p-AKT/p-ERK signaling pathway mentioned in the description.
• Virtual screening for novel anti-inflammatory compounds based on the pharmacophore of the reported inhibitors.

Strengths

• Includes specific, potent compound structures like C52, which is described as having a kinome-wide selective profile.
• Data is shared in the standardized PDB format, which is widely supported by molecular visualization and analysis software.
• The description provides detailed biological context, including in vitro and in vivo efficacy results for the lead compound.

Limitations

• Row count and column-level documentation are absent; the exact number of compounds and their associated properties are unknown.
• The dataset is very small at 558.8 KB, indicating a limited scope likely focused on a few key molecular structures.
• Description metadata is limited; actual data quality and completeness require manual inspection after download.

Provenance

Source

figshare, published by Xue Yuan.

Collection Method

Likely generated through structure-guided optimization and experimental validation as described.

Freshness

Last updated 2026-04-23 19:34:53; freshness should be verified.