FYJ-195: Molecular Structure of a Potent FLT3 Inhibitor for Drug-Resistant Leukemia

A 348.1 KB PDB file contains the molecular structure of FYJ-195, a type II FLT3 inhibitor. The dataset was uploaded by Jin Yang to figshare on 2026-05-23. The description details its single-digit nanomolar potency against specific FLT3 resistance mutations in acute myeloid leukemia.

Use Cases

• Molecular docking studies based on the described PDB structure of FYJ-195
• Analyzing structure-activity relationships based on the described potency against FLT3-ITD-F691L and D835V/Y mutants
• Virtual screening for similar compounds based on the structural features of this type II FLT3 inhibitor

Strengths

• The dataset is a specific 348.1 KB PDB file, indicating a defined molecular structure.
• The description provides concrete IC50 values (e.g., 0.76 nM against Ba/F3-FLT3-ITD-D835V) and in vivo tumor growth inhibition metrics (e.g., TGI = 125%).

Limitations

• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment for certain computational analyses.

Provenance

Source

figshare

Collection Method

Likely derived from structure-guided optimization and X-ray crystallography or computational modeling, as described.

Freshness

Last updated 2026-05-23 13:35:02; freshness should be verified.