N5/N5Y: Tetrahydro-β-Carboline Mcl-1 Inhibitor Structures and Properties

A dataset containing structural and experimental data for a novel tetrahydro-β-carboline-derived Mcl-1 inhibitor, designated N5 and its hydrochloride N5Y. The data likely includes protein-ligand interaction structures, binding affinity measurements, and in vivo efficacy results from ovarian cancer xenograft models. The dataset was authored by Dong-Yuan Ning and last updated on May 5, 2026.

Use Cases

• Structure-based drug design based on the reported structural insights and SBDD methodology.
• Evaluating binding affinity and selectivity for Mcl-1 based on the described high affinity and selectivity.
• Predicting ADMET properties based on the favorable absorption, distribution, metabolism, excretion, and toxicity profile mentioned.
• Modeling antitumor efficacy and cisplatin resistance overcoming based on the in vivo xenograft model results.

Strengths

• Includes data for a compound with reported high binding affinity and selectivity for Mcl-1.
• Contains results from in vivo efficacy tests in Mcl-1-dependent ovarian cancer xenograft models (A2780S).
• Provides data on a compound with favorable ADMET properties and the ability to overcome cisplatin resistance.

Limitations

• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment.
• The dataset is very small (893.5 KB), indicating limited scope.

Provenance

Source

figshare

Collection Method

Likely generated through integrated structural insights and structure-based drug design (SBDD) as described.

Freshness

Last updated 2026-05-05 15:35:41; freshness should be verified.