NP12 PROTAC Degrader Structure Targeting SAMHD1 for Pulmonary Fibrosis

NP12 is the first reported SAMHD1 degrader with intracellular activity, discovered by Xing Chen and published on figshare in April 2026. The dataset contains the 3D molecular structure file for this Proteolysis-Targeting Chimera (PROTAC) compound. It serves as a tool for studying SAMHD1 biology and developing targeted therapies for tumor drug resistance and inflammatory diseases.

Use Cases

• Analyze the 3D binding conformation of the NP12 PROTAC to SAMHD1 using PDB structure coordinates.
• Perform molecular docking simulations to study interactions between NP12's warhead, linker, and E3 ligase ligand components.
• Use the structure as a template for in silico design of next-generation SAMHD1 degraders with improved DC50 values.
• Validate computational binding predictions against experimental metrics like the reported 89% degradation efficiency (Dmax).

Strengths

• Contains the first reported 3D structure of a SAMHD1-targeting PROTAC degrader with intracellular activity.
• Experimental validation includes a DC50 of 1.2 μM and Dmax of 89% at 5 μM for SAMHD1 degradation.

Limitations

• The dataset is small (16.9 MB), containing a single molecular structure without accompanying assay or time-series data.
• Biological activity data (e.g., from the mouse model) is described in the publication but not included as structured data in this file.

Provenance

Source

figshare, author Xing Chen.

Collection Method

Experimental discovery and characterization of the NP12 PROTAC compound, with structure likely determined via X-ray crystallography or computational modeling.

Freshness

Last updated April 2026.