CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c2(c(C(=O)NCc1ncccc1)cnn2C)C(=O)Nc4nc3nc(cn3cc4)c5ccccc5, micromolar IC50=0.0118605

CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c2(c(C(=O)NCc1ncccc1)cnn2C)C(=O)Nc4nc3nc(cn3cc4)c5ccccc5, micromolar IC50=0.0118605 Descriptor: 1-methyl-N~5~-[(4R)-2-phenylimidazo[1,2-a]pyrimidin-7-yl]-N~4~-[(pyridin-2-yl)methyl]-1H-pyrazole-4,5-dicarboxamide, MAGNESIUM ION, ZINC ION, ... Authors: Joseph, C, Peters, J.U, Benz, J, Schlatter, D, Rudolph, M.G. Deposit date: 2022-01-21 Release date: 2022-10-12 Last modified: 2024-10-16 Method: X-RAY DIFFRACTION (2.41 Å) Cite: A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios. J.Comput.Aided Mol.Des., 36, 2022

人源磷酸二酯酶10与配体c2(c(C(=O)NCc1ncccc1)cnn2C)C(=O)Nc4nc3nc(cn3cc4)c5ccccc5复合物的晶体结构，其半最大抑制浓度(IC50)达微摩尔级，数值为0.0118605。表征组分：1-甲基-N⁵-[(4R)-2-苯基咪唑并[1,2-a]嘧啶-7-基]-N⁴-[(吡啶-2-基)甲基]-1H-吡唑-4,5-二羧酰胺、镁离子、锌离子等。作者：Joseph C、Peters J.U、Benz J、Schlatter D、Rudolph M.G。入库日期：2022-01-21，发布日期：2022-10-12，最后修改日期：2024-10-16。晶体学解析方法：X射线衍射（分辨率2.41埃(Å)）。引用文献：《用于结合亲和力预测的高质量工业数据集：不同早期药物发现场景下的性能对比》，发表于《Journal of Computer-Aided Molecular Design》2022年第36卷。