The BI HSD17B13 Dataset is a dataset extracted from the supporting information of the paper "Discovery of a Novel Potent and Selective HSD17B13 Inhibitor, BI‑3231, a Well-Characterized Chemical Probe Available for Open Science" from Thamm et al. J. Med. Chem. 2023, 66, 2832−2850.
The target of the molecules discussed in the publication is HSD17B13 (hydroxysteroid 17β-dehydrogenase 13), which is associated with liver diseases such as nonalcoholic steatohepatitis (NASH) and other liver conditions.
The dataset of molecules in the paper includes a series of potent and selective HSD17B13 inhibitors identified through high-throughput screening (HTS). The initial compound, identified using estradiol as a substrate, was optimized to develop BI-3231, a well-characterized chemical probe. The dataset encompasses various analogs (49 compounds in total) with detailed characterization of their functional, physicochemical, and drug metabolism and pharmacokinetic (DMPK) properties. The biological assays carried out include enzyme inhibition assays and cell-based assays to evaluate the inhibitors' efficacy and selectivity.
You can download the dataset here: