Novel Naphthalene-Scaffold VEGFR2 Inhibitor Structures for Solid Tumors

PDB files for novel naphthalene-scaffolded VEGFR2 inhibitors discovered via structure-based rational design. The research, led by Tingting Yang, demonstrates a representative compound, E20, with subnanomolar IC50 against VEGFR2 and broad-spectrum antiproliferative potency across multiple solid tumor types in vivo.

Use Cases

• Perform molecular docking simulations using the provided PDB structures to study VEGFR2 binding interactions.
• Analyze the structure-activity relationship of the naphthalene-scaffold compounds to inform rational drug design.
• Use the structural data as a starting point for virtual screening to identify novel VEGFR2 inhibitor candidates.
• Compare the PDB structures of the synthesized compounds to known inhibitors like lenvatinib for binding mode analysis.

Strengths

• Data is derived from systematic evaluation and structure-based rational design strategies.
• The associated research validates a compound with in vivo tumor growth inhibition rates exceeding 90% across multiple solid tumors.
• The dataset is focused on a specific, promising preclinical candidate (E20) for diverse solid tumors.

Limitations

• The dataset is very small at 549.5 KB, indicating limited scope and likely a small number of molecular structures.
• No columnar or sample data is provided, limiting analysis to structural bioinformatics workflows.
• The data is specific to a single research project's compounds and may not be generalizable.

Provenance

Source

figshare, author Tingting Yang.

Collection Method

Structure-based rational design involving scaffold hopping and substitution site variation, followed by synthesis and evaluation.

Freshness

Last updated March 20, 2026.