Crystal Structure of human FABP4 in complex with 2-[(3-chloro-4-fluorophenyl)carbamoyl]cyclohexane-1-carboxylic acid, i.e. SMILES C(=O)([C@H]1[C@@H](C(=O)O)CCCC1)Nc1cc(c(cc1)F)Cl with IC50=12.0427 microM

Protein Data Bank Japan2025-08-13 更新2026-03-21 收录

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Crystal Structure of human FABP4 in complex with 2-[(3-chloro-4-fluorophenyl)carbamoyl]cyclohexane-1-carboxylic acid, i.e. SMILES C(=O)([C@H]1[C@@H](C(=O)O)CCCC1)Nc1cc(c(cc1)F)Cl with IC50=12.0427 microM Descriptor: (1S,2S)-2-[(3-chloro-4-fluorophenyl)carbamoyl]cyclohexane-1-carboxylic acid, Fatty acid-binding protein, adipocyte, ... 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 (1.06 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2-[(3-氯-4-氟苯基)氨基甲酰基]环己烷-1-羧酸形成复合物的晶体结构，该配体的SMILES表达式为C(=O)([C@H]1[C@@H](C(=O)O)CCCC1)Nc1cc(c(cc1)F)Cl，半最大抑制浓度IC50=12.0427微摩尔。描述符：(1S,2S)-2-[(3-氯-4-氟苯基)氨基甲酰基]环己烷-1-羧酸、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、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（X-RAY DIFFRACTION），分辨率1.06埃（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》，《晶体学报D辑：结构生物学》（Acta Crystallogr D Struct Biol），81卷，2025年

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2023-04-27