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

24 prioritized derivatives of the CHI3L1-binding molecule G721-0282 were generated through virtual screening and structure-guided optimization. The dataset includes biophysical analysis identifying lead compound G721-0377, which has a binding affinity (Kd) of 45 μM. The data was authored by Baljit Kaur and last updated on 2026-04-28.

Use Cases

• Structure-activity relationship (SAR) modeling based on the 24 prioritized derivatives.
• Lead compound optimization based on the reported binding affinity (Kd) and physicochemical properties.
• Virtual screening validation based on the structure-guided optimization workflow described.

Strengths

• Includes a specific binding affinity measurement (Kd = 45 μM) for the lead compound.
• Describes a clear optimization process from a starting molecule (G721-0282) to a lead candidate (G721-0377).
• File format (PDB) suggests the presence of 3D molecular structure data.

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 (471.2 KB), indicating limited scope.

Provenance

Source

figshare

Collection Method

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

Freshness

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