LT-1339–553: Potent RIPK1 Inhibitor Structure for Hepatic Fibrosis

2.9 MB of structural data for a potent RIPK1 inhibitor, LT-1339–553 (compound 30), developed by Ju-Lu Lu and published on figshare in 2026. The dataset includes Protein Data Bank (PDB) files detailing the molecular structure of the inhibitor, which exhibited an IC50 of 4.32 nM against RIPK1 and an EC50 of 14.43 nM in cellular assays. This data supports research into targeted therapies for schistosomiasis-induced hepatic fibrosis.

Use Cases

• Molecular docking studies based on the provided PDB structure of LT-1339–553
• Structure-activity relationship (SAR) analysis based on the described potency (IC50) and cellular activity (EC50)
• Virtual screening for RIPK1 inhibitors using the compound's 3D coordinates
• Mechanistic studies of antifibrotic pathways like AKT/PI3K/NF-κB and IL-17 suppression mentioned in the description

Strengths

• The dataset provides a specific, highly potent RIPK1 inhibitor structure (IC50 = 4.32 nM).
• The associated research describes a favorable oral bioavailability and safety profile for the compound.
• The 2.9 MB PDB file offers a concrete, downloadable molecular structure for computational analysis.

Limitations

• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment.
• The data is from a single, specific compound study; generalizability to other inhibitors is limited.

Provenance

Source

Ju-Lu Lu via figshare

Collection Method

Structure-based optimization and experimental validation as described in the associated research.

Freshness

Last updated 2026-05-16 14:09:44; freshness should be verified.