Covalent FLT3 Inhibitor FLC-8 Structure for Acute Myeloid Leukemia

FLC-8 is a covalent inhibitor targeting the Cys807 residue in the FLT3 kinase domain for treating acute myeloid leukemia. The dataset contains the 3D molecular structure file (PDB format) of this compound, which was discovered by Zi-Xuan Wang and published in 2026. It is a small, single-file dataset of 351.1 KB.

Use Cases

• Analyze the 3D binding pose of FLC-8 within the FLT3 kinase domain from the PDB structure.
• Use the covalent bond formation site at Cys807 as a reference for designing next-generation FLT3 inhibitors.
• Validate molecular docking simulations by comparing against the experimental FLC-8 structure.
• Study the scaffold of 6-methylisoxazolo[5,4-b]pyridin-3-amines for structure-activity relationship (SAR) analysis.

Strengths

• Provides the precise 3D atomic coordinates for the novel covalent inhibitor FLC-8.
• Compound potency is quantified with specific IC50 values (e.g., 10.2 nM for FLT3-WT).
• In vivo efficacy is supported by specific tumor growth inhibition metrics (TGI: 136–178%).

Limitations

• Dataset is extremely limited in scope, containing only a single molecular structure file (351.1 KB).
• No associated tabular data on other tested compounds, pharmacokinetics, or raw assay results is included.
• The PDB file alone does not contain the experimental validation data (e.g., mass spectrometry, kinome profiling) described in the paper.

Provenance

Source

Figshare, authored by Zi-Xuan Wang.

Collection Method

Experimental determination of the protein-ligand complex structure, likely via X-ray crystallography or similar structural biology techniques.

Freshness

Last updated on 2026-04-03.