DDR1, 1-(1H-indazole-5-carbonyl)-5'-methoxy-1'-[2-oxo-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]spiro[piperidine-4,3'-pyrrolo[3,2-b]pyridine]-2'-one, 1.790A, P212121, Rfree=23.8%

DDR1, 1-(1H-indazole-5-carbonyl)-5'-methoxy-1'-[2-oxo-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]spiro[piperidine-4,3'-pyrrolo[3,2-b]pyridine]-2'-one, 1.790A, P212121, Rfree=23.8% Descriptor: 1-(1~{H}-indazol-5-ylcarbonyl)-5'-methoxy-1'-[2-oxidanylidene-2-[(2~{S})-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]spiro[piperidine-4,3'-pyrrolo[3,2-b]pyridine]-2'-one, CHLORIDE ION, Epithelial discoidin domain-containing receptor 1 Authors: Stihle, M, Richter, H, Benz, J, Kuhn, B, Rudolph, M.G. Deposit date: 2018-01-19 Release date: 2018-11-28 Last modified: 2024-05-01 Method: X-RAY DIFFRACTION (1.79 Å) Cite: DNA-Encoded Library-Derived DDR1 Inhibitor Prevents Fibrosis and Renal Function Loss in a Genetic Mouse Model of Alport Syndrome. Acs Chem.Biol., 14, 2019

本数据集对应靶标为DDR1（上皮细胞discoidin结构域受体1，Epithelial discoidin domain-containing receptor 1），其共晶化合物为1-(1H-吲唑-5-甲酰基)-5'-甲氧基-1'-[2-氧代-2-[(2S)-2-(三氟甲基)吡咯烷-1-基]乙基]螺[哌啶-4,3'-吡咯并[3,2-b]吡啶]-2'-酮，晶体衍射分辨率为1.79 Å，空间群为P2₁2₁2₁，自由R因子（Rfree）为23.8%。描述项对应化合物为1-(1H-吲唑-5-羰基)-5'-甲氧基-1'-[2-氧代-2-[(2S)-2-(三氟甲基)吡咯烷-1-基]乙基]螺[哌啶-4,3'-吡咯并[3,2-b]吡啶]-2'-酮，共晶体系中含有氯离子（CHLORIDE ION）。作者团队包括Stihle M、Richter H、Benz J、Kuhn B、Rudolph MG；数据沉积日期为2018-01-19，发布日期为2018-11-28，最后修改日期为2024-05-01。实验测定方法为X射线衍射（X-RAY DIFFRACTION），衍射分辨率为1.79 Å。相关引用文献为：《DNA编码文库（DNA-Encoded Library）衍生的DDR1抑制剂在阿尔波特综合征遗传小鼠模型中预防纤维化与肾功能丧失》，发表于《Acs Chem.Biol.》第14卷，2019年。