Crystal Structure of human FABP4 in complex with 5-cyclohexyl-6-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)pyridine-3-carboxylic acid, i.e. SMILES c1(c(nc(c(c1)C(=O)O)C(F)(F)F)OCC(F)(F)F)C1CCCCC1 with IC50=0.0345135 microM

Crystal Structure of human FABP4 in complex with 5-cyclohexyl-6-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)pyridine-3-carboxylic acid, i.e. SMILES c1(c(nc(c(c1)C(=O)O)C(F)(F)F)OCC(F)(F)F)C1CCCCC1 with IC50=0.0345135 microM Descriptor: 5-cyclohexyl-6-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)pyridine-3-carboxylic acid, DIMETHYL SULFOXIDE, FORMIC ACID, ... Authors: Ehler, A, Benz, J, Obst, U, Richter, H, Rudolph, M.G. Deposit date: 2023-04-27 Release date: 2023-06-14 Last modified: 2025-08-13 Method: X-RAY DIFFRACTION (1.08 Å) Cite: A high-resolution data set of fatty acid-binding protein structures. III. Unexpectedly high occurrence of wrong ligands. Acta Crystallogr D Struct Biol, 81, 2025

人源脂肪酸结合蛋白4（human FABP4）与5-环己基-6-(2,2,2-三氟乙氧基)-2-(三氟甲基)吡啶-3-羧酸结合的晶体结构，该配体的SMILES字符串为c1(c(nc(c(c1)C(=O)O)C(F)(F)F)OCC(F)(F)F)C1CCCCC1，IC50值为0.0345135 μM。配体描述：5-环己基-6-(2,2,2-三氟乙氧基)-2-(三氟甲基)吡啶-3-羧酸、二甲基亚砜、甲酸……作者：Ehler, A、Benz, J、Obst, U、Richter, H、Rudolph, M.G。沉积日期：2023-04-27；发布日期：2023-06-14；最后修改日期：2025-08-13。测试方法：X射线衍射（分辨率1.08 Å）。引用文献：《脂肪酸结合蛋白结构高分辨率数据集Ⅲ：错误配体的意外高发生率》，《晶体学报D辑：结构生物学》（Acta Crystallogr D Struct Biol），81卷，2025年。