EMDB/PDB/SASBDBから引用されている文献のデータベース

キーワード
構造解析手法	All X線回折 NMR 電子顕微鏡小角散乱中性子線回折線維回折粉末回折赤外分光 EPR FRET 理論モデルハイブリッド
著者・登録者
ジャーナル
IF	>30 >20 >10 >5 all

タイトル	Discovery of Potent and Orally Bioavailable Pyridine N-Oxide-Based Factor XIa Inhibitors through Exploiting Nonclassical Interactions.
ジャーナル・号・ページ	J. Med. Chem., Vol. 65, Page 10419-10440, Year 2022
掲載日	2022年5月11日 (構造データの登録日)
著者	Xu, G. / Liu, Z. / Wang, X. / Lu, T. / DesJarlais, R.L. / Thieu, T. / Zhang, J. / Devine, Z.H. / Du, F. / Li, Q. ...Xu, G. / Liu, Z. / Wang, X. / Lu, T. / DesJarlais, R.L. / Thieu, T. / Zhang, J. / Devine, Z.H. / Du, F. / Li, Q. / Milligan, C.M. / Shaffer, P. / Cedervall, P.E. / Spurlino, J.C. / Stratton, C.F. / Pietrak, B. / Szewczuk, L.M. / Wong, V. / Steele, R.A. / Bruinzeel, W. / Chintala, M. / Silva, J. / Gaul, M.D. / Macielag, M.J. / Nargund, R.
リンク	J. Med. Chem. / PubMed:35862732
手法	X線回折
解像度	1.472 - 1.8 Å
構造データ	PDB-7v0z: Factor XIa in Complex with Compound 2a 手法: X-RAY DIFFRACTION / 解像度: 1.8 Å PDB-7v10: Factor XIa in Complex with Compound 2d 手法: X-RAY DIFFRACTION / 解像度: 1.798 Å PDB-7v11: Factor XIa in Complex with Compound 2e 手法: X-RAY DIFFRACTION / 解像度: 1.472 Å PDB-7v12: Factor XIa in Complex with Compound 2f 手法: X-RAY DIFFRACTION / 解像度: 1.631 Å PDB-7v13: Factor XIa in Complex with Compound 2g 手法: X-RAY DIFFRACTION / 解像度: 1.589 Å PDB-7v14: Factor XIa in Complex with Compound 2h 手法: X-RAY DIFFRACTION / 解像度: 1.697 Å PDB-7v15: Factor XIa in Complex with Compound 2i 手法: X-RAY DIFFRACTION / 解像度: 1.679 Å PDB-7v16: Factor XIa in Complex with Compound 2j 手法: X-RAY DIFFRACTION / 解像度: 1.505 Å PDB-7v17: Factor XIa in Complex with Compound 2k 手法: X-RAY DIFFRACTION / 解像度: 1.522 Å PDB-7v18: Factor XIa in Complex with Compound 3f 手法: X-RAY DIFFRACTION / 解像度: 1.732 Å
化合物	ChemComp-OQ6: methyl ~{N}-[4-[1-[(1~{R})-1-[5-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanyl-pyridin-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]phenyl]carbamate ChemComp-HOH: WATER ChemComp-OQI: methyl ~{N}-[4-[1-[(1~{R})-1-[5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanyl-pyridin-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]phenyl]carbamate ChemComp-CIT: CITRIC ACID / クエン酸 ChemComp-OQO: 5-[1-[(1~{R})-1-[5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanyl-pyridin-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]-6-methyl-pyridin-2-amine ChemComp-OR0: 5-[1-[(1~{R})-1-[5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanyl-pyridin-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]-6-fluoranyl-pyridin-2-amine ChemComp-ORF: 3-chloranyl-4-[1-[(1~{R})-1-[5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanyl-pyridin-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]-5-fluoranyl-pyridine ChemComp-ORU: 5-[1-[(1~{R})-1-[5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanyl-pyridin-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]-1,3-thiazole ChemComp-OSX: 5-[1-[(1~{R})-1-[5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanyl-pyridin-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]-4-methyl-1,3-thiazole ChemComp-OT7: 5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-2-[(1~{R})-2-cyclopropyl-1-[4-(2-methylpyrazol-3-yl)pyrazol-1-yl]ethyl]-1-oxidanyl-pyridine ChemComp-OTL: 5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-2-[(1~{R})-2-cyclopropyl-1-[4-(3-methylimidazol-4-yl)pyrazol-1-yl]ethyl]-1-oxidanyl-pyridine ChemComp-OTX: 2-[(1~{R})-3-[bis(fluoranyl)methoxy]-1-[4-(3-methyl-1,2,3-triazol-4-yl)pyrazol-1-yl]propyl]-5-[3-chloranyl-6-(4-chloranyl-1,2,3-triazol-1-yl)-2-fluoranyl-phenyl]-1-oxidanyl-pyridine
由来	homo sapiens (ヒト)
キーワード	Blood Clotting / Hydrolase / SERINE PROTEASE / COAGULATION FACTOR