Rhodanine-Inspired Dual-Action MptpB Inhibitors: Docking and Activity Data

Molecular docking and activity data for a series of dual-action Mycobacterium tuberculosis protein tyrosine phosphatase B (MptpB) inhibitors. The dataset includes results for the most promising compound, which exhibited an IC50 of 0.19 μM against MptpB and a MIC of 1.94 μg/mL against M. tuberculosis. The data was authored by Haofan Shao and published on figshare in May 2026.

Use Cases

• Training predictive models for MptpB inhibition based on compound structures and docking poses.
• Benchmarking new compounds against the reported IC50 and MIC values for lead optimization.
• Analyzing structure-activity relationships for the rhodanine-nitroimidazole fused pharmacophore.

Strengths

• Includes specific, high-potency results for a lead compound (IC50: 0.19 μM, MIC: 1.94 μg/mL).
• Data is associated with a detailed mechanistic study, including selectivity over human PTP1B (345-fold) and macrophage model results.
• The dataset is small (337.3 KB), facilitating quick download and inspection.

Limitations

• Row count is unknown, which may limit suitability assessment.
• Column-level documentation is absent; field semantics must be inferred after download.
• The dataset's scope is limited to the specific compounds described in the associated research.

Provenance

Source

figshare

Collection Method

Results from computational docking studies and in vitro biological assays described in the associated research.

Freshness

Last updated 2026-05-06 18:09:53; freshness should be verified.