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Tc-43/STAT6_Binder_Designs_GA-II

STAT6 Binder Designs — GA-II 199 de novo small-molecule binders designed against the STAT6 ligand pocket of PDB 9BIG (Stat6 bound to the degrader AK-1690, X-ray 3.30 Å, UniProt P42226). Each design ships with its docked pose, the shared receptor, and the full protein–ligand complex, so the chemistry can be checked against the pocket rather than taken on trust. Contents File What it is designs.csv one row per design — SMILES, docking score, and computed… See the full description on the dataset page: https://huggingface.co/datasets/Tc-43/STAT6_Binder_Designs_GA-II.

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Dataset Card

STAT6 Binder Designs — GA-II

199 de novo small-molecule binders designed against the STAT6 ligand pocket of PDB 9BIG (Stat6 bound to the degrader AK-1690, X-ray 3.30 Å, UniProt P42226).

Each design ships with its docked pose, the shared receptor, and the full protein–ligand complex, so the chemistry can be checked against the pocket rather than taken on trust.

Contents

FileWhat it is
designs.csvone row per design — SMILES, docking score, and computed properties
ligands.sdf199 docked ligand poses, 3D, with bond orders and formal charges
receptor_9BIG.pdbthe shared STAT6 receptor (chain A, residues 180–625)
structures/199 full protein–ligand complex PDBs

The set at a glance

Designs199, all unique structures
Docking score-9.4 to -8.0 kcal/mol (median -8.2)
Molecular weight381–650 (median 426)
cLogP-3.1 to 5.9 (median 2.7)

Most designs share an aminotriazolo-fused core carrying a 3,4-dihydroquinolin-2(1H)-one, explored with varied substitution around the pocket.

Reading the poses

Every complex is a rigid-receptor docking result: one shared protein chain A plus a per-design LIG residue. The receptor coordinates are identical across all 199 files, so any complex can be superposed on any other without alignment.

Caveats

Docking scores measure geometric complementarity, not affinity — nothing here has been assayed.

Credit

Molecules generated by the Technetium TC-43.ai engine. Receptor taken directly from the experimental structure PDB 9BIG. Dataset assembly, structure validation, and QC by Claude Code.