CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1cc(nn2c1nc(c2C)C)OCc3nc(cn3C)c4ccccc4, micromolar IC50=0.007179

CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1cc(nn2c1nc(c2C)C)OCc3nc(cn3C)c4ccccc4, micromolar IC50=0.007179 Descriptor: (4R)-2,3-dimethyl-6-[(1-methyl-4-phenyl-1H-imidazol-2-yl)methoxy]imidazo[1,2-b]pyridazine, MAGNESIUM ION, ZINC ION, ... Authors: Joseph, C, Groebke-Zbinden, K, 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 (1.94 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

人类磷酸二酯酶10（phosphodiesterase 10）与配体c1cc(nn2c1nc(c2C)C)OCc3nc(cn3C)c4ccccc4的共晶结构，其半最大抑制浓度（IC50）为0.007179微摩尔。结构描述包括：(4R)-2,3-二甲基-6-[(1-甲基-4-苯基-1H-咪唑-2-基)甲氧基]咪唑并[1,2-b]哒嗪、镁离子（MAGNESIUM ION）、锌离子（ZINC ION）等。作者：Joseph, C、Groebke-Zbinden, K、Benz, J、Schlatter, D、Rudolph, M.G.。存档日期：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（X-RAY DIFFRACTION），分辨率为1.94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》，*J.Comput.Aided Mol.Des.*，36卷，2022年。