Structure-Based Discovery of a Talin2-β-integrin Inhibitor for Breast Cancer

A dataset containing structural and experimental data for Peptide-2, the first inhibitor targeting the talin2-β-integrin interaction. The data includes binding affinity measurements (Kd = 8.05 ± 0.17 nM), results from in vitro and in vivo antitumor activity studies in breast cancer models, and molecular dynamics simulation data. The dataset was authored by Xiaobo Zhang and last updated on 2026-04-23.

Use Cases

• Validate structure-based virtual screening methods based on the described discovery of Peptide-2.
• Analyze peptide binding stability and affinity based on the reported molecular dynamics simulations and Kd value.
• Model antitumor efficacy and toxicity profiles based on the described in vitro and in vivo activity data.
• Investigate mechanisms of focal adhesion kinase (FAK) inhibition based on the reported suppression of phosphorylation at Y397 and Y576.

Strengths

• Includes specific, quantitative binding affinity data (Kd = 8.05 ± 0.17 nM).
• Describes both in vitro and in vivo experimental validation, including antitumor activity and pharmacokinetics.
• Provides molecular dynamics simulation results indicating stable binding.
• File format is PDB, a standard for structural data.

Limitations

• Row count and column-level documentation are unknown, which may limit suitability assessment.
• The dataset is very small (305.3 KB), indicating a limited scope focused on a single compound.
• Description metadata is limited; actual data quality and structure require manual inspection after download.

Provenance

Source

figshare

Collection Method

Structure-based virtual screening followed by experimental validation.

Time Range

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Freshness

Last updated 2026-04-23 04:13:52; freshness should be verified.

Geography

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