Crystal Structure of human FABP4 in complex with 2-cyclopentyl-4-(4-fluorophenyl)-6-[1-(methoxymethyl)cyclopentyl]-3-methyl-5-(1H-tetrazol-5-yl)pyridine, i.e. SMILES c1(c(nc(c(c1c1ccc(cc1)F)C1=NN=NN1)C1(CCCC1)COC)C1CCCC1)C with IC50=0.0153077 microM

Crystal Structure of human FABP4 in complex with 2-cyclopentyl-4-(4-fluorophenyl)-6-[1-(methoxymethyl)cyclopentyl]-3-methyl-5-(1H-tetrazol-5-yl)pyridine, i.e. SMILES c1(c(nc(c(c1c1ccc(cc1)F)C1=NN=NN1)C1(CCCC1)COC)C1CCCC1)C with IC50=0.0153077 microM Descriptor: (5P)-2-cyclopentyl-4-(4-fluorophenyl)-6-[1-(methoxymethyl)cyclopentyl]-3-methyl-5-(1H-tetrazol-5-yl)pyridine, Fatty acid-binding protein, adipocyte, ... Authors: Ehler, A, Benz, J, Obst, U, Kuhne, H, Rudolph, M.G. Deposit date: 2023-04-27 Release date: 2023-06-14 Last modified: 2025-08-13 Method: X-RAY DIFFRACTION (1.26 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 fatty acid-binding protein 4, FABP4）与2-环戊基-4-(4-氟苯基)-6-[1-(甲氧基甲基)环戊基]-3-甲基-5-(1H-四唑-5-基)吡啶共晶的晶体结构，该配体即SMILES表达式为c1(c(nc(c(c1c1ccc(cc1)F)C1=NN=NN1)C1(CCCC1)COC)C1CCCC1)C的配体，其半最大抑制浓度（half maximal inhibitory concentration, IC50）为0.0153077微摩尔（μM）。
描述符：(5P)-2-环戊基-4-(4-氟苯基)-6-[1-(甲氧基甲基)环戊基]-3-甲基-5-(1H-四唑-5-基)吡啶、脂肪细胞型脂肪酸结合蛋白（fatty acid-binding protein, adipocyte）……
作者：Ehler, A、Benz, J、Obst, U、Kuhne, H、Rudolph, M.G.
沉积日期：2023年4月27日；发布日期：2023年6月14日；最后修改日期：2025年8月13日
实验方法：X射线衍射（X-RAY DIFFRACTION），分辨率为1.26埃（Å）
引用文献：《脂肪酸结合蛋白结构的高分辨率数据集 Ⅲ. 错误配体的意外高发生率》，发表于《晶体学报D辑：结构生物学（Acta Crystallogr D Struct Biol）》，2025年，第81卷。