N5: Tetrahydro-β-Carboline Mcl-1 Inhibitor with Antitumor Activity

853.4 KB of structural data for a novel tetrahydro-β-carboline-derived Mcl-1 inhibitor, designated N5. The dataset, authored by Dong-Yuan Ning and updated on 2026-05-05, likely contains protein-ligand interaction data from structure-based drug design. It describes a compound with high binding affinity, selectivity, favorable ADMET properties, and demonstrated efficacy in ovarian cancer xenograft models.

Use Cases

• Structure-based drug design analysis 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 of the compound
• Assessing in vivo antitumor efficacy based on the reported results from Mcl-1-dependent ovarian cancer xenograft models (A2780S)
• Studying drug resistance overcoming capabilities based on the described ability of N5Y to overcome cisplatin resistance
• Analyzing ADMET properties based on the favorable absorption, distribution, metabolism, excretion, and toxicity characteristics mentioned

Strengths

• The dataset is associated with a compound demonstrating potent cellular on-target activity and in vivo efficacy in specific xenograft models
• The compound's hydrochloride form (N5Y) is reported to exhibit synergistic effects in combination therapy
• The dataset is licensed under CC-BY-NC-4.0, allowing for non-commercial reuse with attribution

Limitations

• Column-level documentation is absent; field semantics must be inferred after download
• Row count is unknown, which may limit suitability assessment
• The dataset's 853.4 KB size suggests a limited scope, likely containing only specific structural or experimental data points

Provenance

Source

figshare

Collection Method

Likely generated through structure-based drug design (SBDD) and experimental validation as described

Freshness

Last updated 2026-05-05 15:35:39; freshness should be verified