CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c4(c(NC(c1nc(ccc1Nc2cncnc2)C3CC3)=O)cnn4CCOC)C(N(C)C)=O, micromolar IC50=0.012613
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CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c4(c(NC(c1nc(ccc1Nc2cncnc2)C3CC3)=O)cnn4CCOC)C(N(C)C)=O, micromolar IC50=0.012613 Descriptor: 6-cyclopropyl-N-[5-(dimethylcarbamoyl)-1-(2-methoxyethyl)-1H-pyrazol-4-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide, MAGNESIUM ION, ZINC ION, ... Authors: Joseph, C, Rodriguez-Sarmiento, R.M, 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 (2.2 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c4(c(NC(c1nc(ccc1Nc2cncnc2)C3CC3)=O)cnn4CCOC)C(N(C)C)=O复合物的晶体结构，微摩尔级半数抑制浓度（IC50）=0.012613
描述符：6-环丙基-N-[5-(二甲基氨基甲酰基)-1-(2-甲氧基乙基)-1H-吡唑-4-基]-3-[(嘧啶-5-基)氨基]吡啶-2-甲酰胺，含镁离子、锌离子等。
作者：Joseph, C、Rodriguez-Sarmiento, R.M、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（分辨率2.2 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, 2022
创建时间：
2022-01-21
