Novel Naphthalene-Scaffold VEGFR2 Inhibitor Structures for Solid Tumors

Encompassing Protein Data Bank (PDB) files for novel naphthalene-scaffolded VEGFR2 inhibitors, including the multitargeted compound E20. The data supports structure-based drug discovery for a broad range of solid tumors, including hepatocellular, lung, renal, and thyroid cancers.

Use Cases

• Perform molecular docking studies using the provided PDB structures to analyze VEGFR2 binding interactions.
• Use the structural data for scaffold hopping and substitution site variation in rational inhibitor design.
• Analyze the structural features of compound E20 to correlate with its subnanomolar IC50 value against VEGFR2.
• Compare inhibitor structures to understand the basis for broad-spectrum antiproliferative potency in vitro.

Strengths

• Data is derived from structure-based rational design strategies, including scaffold hopping and substitution site variation.
• Includes structural data for a compound (E20) validated with in vivo tumor growth inhibition rates exceeding 90% across multiple cancer types.
• The dataset is focused on a specific, high-potency target (VEGFR2) relevant to cancer therapy.

Limitations

• The dataset is small in scale at 549.2 KB, limiting the number of unique molecular structures available.
• No tabular data (rows/columns) or sample data is provided, restricting quantitative analysis.
• The data is specific to naphthalene-scaffolded compounds, which may limit generalizability to other chemical classes.

Provenance

Source

figshare, authored by Tingting Yang.

Collection Method

Data originates from structure-based rational design, synthesis, and systematic evaluation of novel compounds.

Freshness

Last updated on 2026-03-20.