Crystal Structure of human FABP4 in complex with 5-(3,5-dichloroanilino)-3,3-dimethyl-5-oxopentanoic acid, i.e. SMILES C(=O)(Nc1cc(cc(c1)Cl)Cl)CC(CC(=O)O)(C)C with IC50=4.4 microM

Crystal Structure of human FABP4 in complex with 5-(3,5-dichloroanilino)-3,3-dimethyl-5-oxopentanoic acid, i.e. SMILES C(=O)(Nc1cc(cc(c1)Cl)Cl)CC(CC(=O)O)(C)C with IC50=4.4 microM Descriptor: 5-(3,5-dichloroanilino)-3,3-dimethyl-5-oxopentanoic acid, FORMIC ACID, Fatty acid-binding protein, ... Authors: Ehler, A, Benz, J, Obst, U, Brunner, M, Rudolph, M.G. Deposit date: 2023-04-27 Release date: 2023-06-14 Last modified: 2025-08-13 Method: X-RAY DIFFRACTION (1.12 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5-(3,5-二氯苯胺基)-3,3-二甲基-5-氧代戊酸形成复合物的晶体结构，即该配体的SMILES表达式为C(=O)(Nc1cc(cc(c1)Cl)Cl)CC(CC(=O)O)(C)C，半数抑制浓度（IC50）为4.4微摩尔。配体描述：5-(3,5-二氯苯胺基)-3,3-二甲基-5-氧代戊酸、甲酸（FORMIC ACID）、脂肪酸结合蛋白（Fatty acid-binding protein）……。作者：Ehler, A、Benz, J、Obst, U、Brunner, M、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。实验方法：X射线衍射（分辨率1.12 Å）。引用文献：《脂肪酸结合蛋白结构高分辨率数据集 Ⅲ. 错误配体的意外高出现率》，刊载于《Acta Crystallogr D Struct Biol》2025年第81卷。