NDM-1 Covalent Inhibitors: Molecular Structures and Activity Data

Wandong Liu published a dataset on figshare in May 2026 describing covalent inhibitors for the New Delhi metallo-β-lactamase-1 (NDM-1) enzyme. The data likely contains molecular structures and experimental results, including an IC50 value of 3.27 μM for the lead compound 16a. The dataset is 284.5 KB in size and includes PDB files.

Use Cases

• Train models to predict inhibitor binding affinity based on molecular scaffold modifications described.
• Analyze structure-activity relationships for cephalexin-derived compounds.
• Perform molecular docking simulations using the provided PDB structures of the NDM-1 active site.
• Study covalent inhibition mechanisms involving the Cys208 residue mentioned in the description.

Strengths

• Includes specific experimental results, such as an IC50 value of 3.27 μM for compound 16a.
• Contains structural data in PDB format, enabling 3D analysis.
• Describes a clear mechanistic interaction: formation of a Se–S bond with Cys208.

Limitations

• Row count is unknown, which may limit suitability assessment.
• Column-level documentation is absent; field semantics must be inferred after download.
• The dataset is very small (284.5 KB), indicating limited scope.

Provenance

Source

figshare, author Wandong Liu

Collection Method

Experimental research data from inhibitor design and testing.

Time Range

Publication date is 2026-05-15.

Freshness

Last updated 2026-05-15 15:34:38; freshness should be verified.

Geography

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