AKR1C1 complexed with new inhibitor with novel scaffold

AKR1C1 complexed with new inhibitor with novel scaffold Descriptor: (4R)-6-amino-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-3-propyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile, Aldo-keto reductase family 1 member C1, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE Authors: Zheng, X, Zhao, Y, Zhang, H, Chen, Y. Deposit date: 2018-07-02 Release date: 2019-07-03 Last modified: 2023-11-22 Method: X-RAY DIFFRACTION (2.37 Å) Cite: Screening, synthesis, crystal structure, and molecular basis of 6-amino-4-phenyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitriles as novel AKR1C3 inhibitors. Bioorg.Med.Chem., 26, 2018本数据集为醛酮还原酶家族1成员C1（Aldo-keto reductase family 1 member C1，AKR1C1）与新型骨架新型抑制剂结合的复合物，配体结构描述为：(4R)-6-氨基-4-(4-羟基-3-甲氧基-5-硝基苯基)-3-丙基-1,4-二氢吡喃并[2,3-c]吡唑-5-甲腈，共晶复合物中包含烟酰胺腺嘌呤二核苷酸磷酸（NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE，简称NADP）。 作者：Zheng X、Zhao Y、Zhang H、Chen Y 提交日期：2018-07-02 发布日期：2019-07-03 最后修改日期：2023-11-22 实验方法：X射线衍射（分辨率2.37埃） 引用文献：《6-氨基-4-苯基-1,4-二氢吡喃并[2,3-c]吡唑-5-甲腈类化合物的筛选、合成、晶体结构及作为新型AKR1C3抑制剂的分子作用基础》，《Bioorg.Med.Chem.》，2018年，第26卷。