Crystal Structure of human FABP4 in complex with 6-(4-chlorophenyl)sulfanyl-2-(4-methylphenyl)sulfanylhexanoic acid, i.e. SMILES c1(S[C@@H](CCCCSc2ccc(cc2)Cl)C(=O)O)ccc(cc1)C with IC50=0.25724 microM

Crystal Structure of human FABP4 in complex with 6-(4-chlorophenyl)sulfanyl-2-(4-methylphenyl)sulfanylhexanoic acid, i.e. SMILES c1(S[C@@H](CCCCSc2ccc(cc2)Cl)C(=O)O)ccc(cc1)C with IC50=0.25724 microM Descriptor: (2R)-6-[(4-chlorophenyl)sulfanyl]-2-[(4-methylphenyl)sulfanyl]hexanoic acid, (2S)-6-[(4-chlorophenyl)sulfanyl]-2-[(4-methylphenyl)sulfanyl]hexanoic acid, Fatty acid-binding protein, ... Authors: Ehler, A, Benz, J, Obst, U, Boehringer, M, Rudolph, M.G. Deposit date: 2023-04-27 Release date: 2023-06-14 Last modified: 2025-08-13 Method: X-RAY DIFFRACTION (1.07 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

人类脂肪酸结合蛋白4（human FABP4）与6-(4-氯苯基)硫基-2-(4-甲基苯基)硫基己酸形成复合物的晶体结构，该配体的半最大抑制浓度（IC50）为0.25724 微摩尔（μM），其SMILES表达式为c1(S[C@@H](CCCCSc2ccc(cc2)Cl)C(=O)O)ccc(cc1)C。描述项包括：(2R)-6-[(4-氯苯基)硫基]-2-[(4-甲基苯基)硫基]己酸、(2S)-6-[(4-氯苯基)硫基]-2-[(4-甲基苯基)硫基]己酸、脂肪酸结合蛋白（Fatty acid-binding protein, FABP）……。作者为Ehler, A、Benz, J、Obst, U、Boehringer, M、Rudolph, M.G.。存储日期：2023-04-27；发布日期：2023-06-14；最后修改日期：2025-08-13。实验方法：X射线衍射（X-RAY DIFFRACTION），分辨率为1.07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《Acta Crystallogr D Struct Biol》2025年第81卷。