Benzenesulfonamide Influenza Inhibitor Structure-Activity Relationship Data

Huijuan Song's 2026 figshare dataset contains structural and activity data for over 80 sulfonyl-containing analogs designed as influenza A virus hemagglutinin inhibitors. It includes potency measurements (EC50 values) for compounds like SHJ-027 and (S)-63, with in vivo efficacy results from a lethal mouse model.

Use Cases

• Analyze the structure-activity relationship (SAR) for over 80 sulfonyl chemotype analogs to identify key structural features driving potency.
• Model EC50 values against oseltamivir-resistant H1N1 strains using compound structural descriptors to predict inhibitor efficacy.
• Compare in vivo survival rates from mouse model data for lead compounds like (S)-63 and 27 against the parent scaffold F0045(S).
• Use the provided PDB files for molecular docking studies to investigate hemagglutinin-inhibitor binding interactions.

Strengths

• Includes experimental data for over 80 synthesized analog compounds.
• Provides specific EC50 potency measurements, such as 0.23 μM for lead compound (S)-63.
• Contains in vivo efficacy data from a lethal influenza mouse model, showing 20–30% survival for preferred compounds.

Limitations

• The dataset is very small in scale at 674.5 KB, limiting the breadth of data for large-scale modeling.
• Data is focused on a single, specific sulfonyl chemotype, which may limit generalizability to other inhibitor classes.
• Sample data and column structure are unavailable, complicating direct analysis without inspecting the raw PDB files.

Provenance

Source

figshare, author Huijuan Song.

Collection Method

Data generated through systematic structure–activity relationship (SAR) study and structure-based design.

Time Range

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Freshness

Last updated March 25, 2026.

Geography

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