CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH N(C1CC1)(C)c2nn(c(n2)CCc4nn3c(cnc(c3n4)C)C)C, micromolar IC50=0.042255

CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH N(C1CC1)(C)c2nn(c(n2)CCc4nn3c(cnc(c3n4)C)C)C, micromolar IC50=0.042255 Descriptor: MAGNESIUM ION, N-cyclopropyl-5-{2-[(4S)-5,8-dimethyl[1,2,4]triazolo[1,5-a]pyrazin-2-yl]ethyl}-N,1-dimethyl-1H-1,2,4-triazol-3-amine, ZINC ION, ... Authors: Joseph, C, Flohr, A, 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 (2.29 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N(C1CC1)(C)c2nn(c(n2)CCc4nn3c(cnc(c3n4)C)C)C复合物的晶体结构，其微摩尔级半数抑制浓度（IC50）为0.042255。描述项：镁离子、N-环丙基-5-{2-[(4S)-5,8-二甲基[1,2,4]三唑并[1,5-a]吡嗪-2-基]乙基}-N,1-二甲基-1H-1,2,4-三唑-3-胺、锌离子等。作者：Joseph, C、Flohr, A、Benz, J、Schlatter, D、Rudolph, M.G.。沉积日期：2022-01-21；发布日期：2022-10-12；最后修改日期：2024-10-16。实验方法：X射线衍射（2.29埃）。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《计算机辅助分子设计杂志》（J.Comput.Aided Mol.Des.）2022年第36卷。