G721-0377: Structure-Activity Data for a CHI3L1 Modulator in Alzheimer's Disease

Structure-activity relationship data for 24 small-molecule derivatives of the CHI3L1-binding compound G721-0282, optimized for Alzheimer's disease research. The dataset includes biophysical binding affinity measurements, with the lead compound G721-0377 showing a Kd of 45 μM. It was created by Baljit Kaur and published on figshare in April 2026.

Use Cases

• Virtual screening of compound libraries based on the structure-activity map of CHI3L1 modulators.
• Lead compound optimization based on reported binding affinity (Kd) and physicochemical property data.
• In silico modeling of protein-ligand interactions using the provided PDB structure files.

Strengths

• Includes specific binding affinity measurements (Kd = 45 μM for G721-0377) for functional validation.
• Provides a structure-activity map for 24 prioritized derivatives, offering comparative data.
• Dataset is focused on a specific biological target (CHI3L1) and disease context (Alzheimer's).

Limitations

• Dataset is very small at 472.0 KB, indicating limited scope and likely a single or few molecular structures.
• All functional studies were conducted in vitro, limiting direct translational insights.
• Column-level documentation is absent; field semantics must be inferred after download.

Provenance

Source

figshare

Collection Method

Generated through virtual screening of commercially available analogues and subsequent biophysical analysis.

Freshness

Last updated 2026-04-28 18:34:19; freshness should be verified.