タイトル Discovery and Optimization of a Series of Pyrimidine-Based Phosphodiesterase 10A (PDE10A) Inhibitors through Fragment Screening, Structure-Based Design, and Parallel Synthesis. ジャーナル・号・ページ J. Med. Chem. , Vol. 58, Page 7888-7894, Year 2015掲載日 2015年6月15日 (構造データの登録日) 著者Shipe, W.D. / Sharik, S.S. / Barrow, J.C. / McGaughey, G.B. / Theberge, C.R. / Uslaner, J.M. / Yan, Y. / Renger, J.J. / Smith, S.M. / Coleman, P.J. / Cox, C.D. リンク J. Med. Chem. / PubMed:26378882手法 X線回折 解像度 1.56 - 2.1 Å 構造データ PDB-5c1w : 構造ビューア PDE10 complexed with 4,6-dichloro-2-cyclopropyl-5-methyl-pyrimidine 手法 : X-RAY DIFFRACTION / 解像度 : 1.7 Å
PDB-5c28 : 構造ビューア PDE10 complexed with 6-chloro-2-cyclopropyl-5-methyl-pyrimidin-4-amine 手法 : X-RAY DIFFRACTION / 解像度 : 1.56 Å
PDB-5c29 : 構造ビューア PDE10 complexed with 6-chloro-2-cyclopropyl-5-methyl-N-propyl-pyrimidin-4-amine 手法 : X-RAY DIFFRACTION / 解像度 : 2.05 Å
PDB-5c2a : 構造ビューア PDE10 complexed with 6-chloro-2-cyclopropyl-N-[(2,4-dimethylthiazol-5-yl)methyl]-5-methyl-pyrimidin-4-amine 手法 : X-RAY DIFFRACTION / 解像度 : 2 Å
PDB-5c2e : 構造ビューア PDE10 complexed with6-chloro-N-[(2,4-dimethylthiazol-5-yl)methyl]-5-methyl-2-[2-(2-pyridyl)ethoxy]pyrimidin-4-amine 手法 : X-RAY DIFFRACTION / 解像度 : 2.1 Å
PDB-5c2h : 構造ビューア PDE10 complexed with 6-chloro-N-[(2,4-dimethylthiazol-5-yl)methyl]-5-methyl-2-[3-(2-quinolyl)propoxy]pyrimidin-4-amine 手法 : X-RAY DIFFRACTION / 解像度 : 2.09 Å
化合物 ChemComp-4XS : 構造ビューア 4,6-dichloro-2-cyclopropyl-5-methylpyrimidine
ChemComp-4XV : 構造ビューア 6-chloro-2-cyclopropyl-5-methylpyrimidin-4-amine
ChemComp-4Y2 : 構造ビューア 6-chloro-2-cyclopropyl-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methylpyrimidin-4-amine
ChemComp-4PX : 構造ビューア 3-(1-hydroxy-2-methylpropan-2-yl)-5-phenyl-3,5-dihydro-1H-imidazo[4,5-c][1,8]naphthyridine-2,4-dione
ChemComp-4Y1 : 構造ビューア 6-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-[2-(pyridin-2-yl)ethoxy]pyrimidin-4-amine
ChemComp-4XU : 構造ビューア 6-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-[3-(quinolin-2-yl)propoxy]pyrimidin-4-amine
由来 homo sapiens (ヒト) キーワード hydrolase/hydrolase inhibitor / Phosphodiesterase / inhibitor / complex / hydrolase-hydrolase inhibitor complex