USP1 Inhibitor Design: Molecular Structures for Synergistic Cancer Therapy

Molecular structure data for a proof-of-concept USP1 inhibitor, compound 57, designed for synergistic antitumor activity with PARP inhibitors in triple-negative breast cancer. The dataset, authored by Yaxin Teng and last updated in April 2026, includes PDB files with a total size of 500.4 KB. It provides structural insights used to optimize the KSQ-4279 scaffold and identify a new core for inhibitor development.

Use Cases

• Molecular docking studies based on the described USP1-UAF1 structural insights.
• Analyzing scaffold-hopping strategies for drug design based on the 1,3-dihydro-2H-imidazo[4,5-c]pyridin-2-one core.
• Investigating structure-activity relationships for nanomolar inhibitors based on the optimization of the KSQ-4279 scaffold.
• Studying potential synergistic drug combinations in oncology based on the described in vivo validation with Olaparib.

Strengths

• Includes specific molecular structures (PDB files) for a nanomolar inhibitor, compound 57.
• Dataset is associated with in vitro and in vivo validation results described in the summary, including 76% oral bioavailability in rats.
• License is clearly specified as CC-BY-NC-4.0.

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 small (500.4 KB), indicating a limited scope focused on specific molecular structures.

Provenance

Source

figshare

Collection Method

Likely generated from computational chemistry and structural biology research.

Freshness

Last updated 2026-04-29 19:44:19; freshness should be verified.