Structure-Guided Discovery of a Nonpeptidic MT5-MMP Inhibitor

A research dataset from figshare describes the identification of a first nonpeptidic inhibitor for MT5-MMP, a target in Alzheimer's disease. Antoine Magniez authored this work, which was last updated on May 25, 2026. The dataset likely contains results from a structure-guided approach using a homology model and a zinc-binding group-focused library of 3851 compounds.

Use Cases

• Analyze docking poses and scaffold optimization based on the described molecular dynamics and ensemble docking.
• Evaluate inhibitor potency based on the reported IC50 values for batimastat (3 nM) and compound 17 (6 μM).
• Study binding-site plasticity, especially the S1' pocket, as described in the homology model validation.
• Screen zinc-binding group libraries based on the described focused library of 3851 compounds.

Strengths

• Includes specific experimental inhibition data, such as batimastat IC50 = 3 nM.
• Describes a validated homology model built from the MT3-MMP/batimastat structure.
• Reports a first nonpeptidic hit (compound 17) with an IC50 of 6 μM.
• Details the use of a zinc-binding group-focused library containing 3851 compounds.

Limitations

• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment.
• The dataset is very small (9.2 KB), indicating limited scope.

Provenance

Source

figshare

Collection Method

Structure-guided computational discovery and experimental validation, as described.

Freshness

Last updated 2026-05-25 15:36:36; freshness should be verified.