タイトル | Design, Synthesis, and Pharmacological Characterization of a Neutral, Non-Prodrug Thrombin Inhibitor with Good Oral Pharmacokinetics. |
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ジャーナル・号・ページ | J. Med. Chem., Vol. 63, Page 12574-12594, Year 2020 |
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掲載日 | 2019年11月14日 (構造データの登録日) |
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著者 | Hillisch, A. / Gericke, K.M. / Allerheiligen, S. / Roehrig, S. / Schaefer, M. / Tersteegen, A. / Schulz, S. / Lienau, P. / Gnoth, M. / Puetter, V. ...Hillisch, A. / Gericke, K.M. / Allerheiligen, S. / Roehrig, S. / Schaefer, M. / Tersteegen, A. / Schulz, S. / Lienau, P. / Gnoth, M. / Puetter, V. / Hillig, R.C. / Heitmeier, S. |
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リンク | J. Med. Chem. / PubMed:33108181 |
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手法 | X線回折 |
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解像度 | 1.7 - 2 Å |
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構造データ | PDB-6tfi: PXR IN COMPLEX WITH THROMBIN INHIBITOR COMPOUND 17 手法: X-RAY DIFFRACTION / 解像度: 1.85 Å PDB-6zug: Crystal Structure of Thrombin in complex with compound10 手法: X-RAY DIFFRACTION / 解像度: 1.8 Å PDB-6zuh: Crystal Structure of Thrombin in complex with compound17 手法: X-RAY DIFFRACTION / 解像度: 1.7 Å PDB-6zun: Crystal Structure of Thrombin in complex with compound20a 手法: X-RAY DIFFRACTION / 解像度: 1.793 Å PDB-6zuu: Crystal structure of Thrombin in complex with compound30 手法: X-RAY DIFFRACTION / 解像度: 1.94 Å PDB-6zuw: Crystal Structure of Thrombin in complex with compound40 手法: X-RAY DIFFRACTION / 解像度: 2.0 Å PDB-6zux: Crystal Structure of Thrombin in complex with compound42a 手法: X-RAY DIFFRACTION / 解像度: 1.94 Å PDB-6zv7: Crystal Structure of Thrombin in complex with compound42b 手法: X-RAY DIFFRACTION / 解像度: 1.94 Å PDB-6zv8: Crystal Structure of Thrombin in complex with compound51 手法: X-RAY DIFFRACTION / 解像度: 1.7 Å |
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化合物 | ChemComp-N6H: [2-[(3-chlorophenyl)methylamino]-7-methoxy-1,3-benzoxazol-5-yl]-(2,2-dimethylmorpholin-4-yl)methanone
ChemComp-QPW: 2-[(3-chlorophenyl)methylamino]-7-methoxy-~{N}-[[(3~{S})-oxolan-3-yl]methyl]-~{N}-propyl-1,3-benzoxazole-5-carboxamide
ChemComp-QQ5: [2-[(3-chlorophenyl)methylamino]-7-methoxy-1,3-benzoxazol-5-yl]-[(3~{R},4~{R})-3-methyl-4-oxidanyl-piperidin-1-yl]methanone
ChemComp-QQN: [2-[(3-chlorophenyl)methylamino]-4-methoxy-1,3-benzoxazol-6-yl]-[(3~{R},4~{R})-3-methyl-4-oxidanyl-piperidin-1-yl]methanone
ChemComp-QQK: [2-[[(1~{R})-1-(3-chlorophenyl)ethyl]amino]-7-methoxy-1,3-benzoxazol-5-yl]-[(2~{S},5~{R})-5-ethyl-2-(2-hydroxyethyl)-2-methyl-morpholin-4-yl]methanone
ChemComp-QQE: [2-[[(1~{R})-1-(3-chlorophenyl)ethyl]amino]-7-methoxy-1,3-benzoxazol-5-yl]-[(2~{S},5~{S})-5-(2-hydroxyethyl)-2-methyl-morpholin-4-yl]methanone
ChemComp-QQW: [2-[[(1~{R})-1-(3-chlorophenyl)ethyl]amino]-7-methoxy-1,3-benzoxazol-5-yl]-[(2~{R},5~{R})-5-(2-hydroxyethyl)-2-methyl-morpholin-4-yl]methanone
ChemComp-QQT: [2-[[(1~{S})-1-(3-chlorophenyl)-2-fluoranyl-ethyl]amino]-7-methoxy-1,3-benzoxazol-5-yl]-[(2~{S},5~{S})-5-(2-hydroxyethyl)-2-methyl-morpholin-4-yl]methanone
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由来 | - homo sapiens (ヒト)
- hirudo medicinalis (医用ビル)
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キーワード | TRANSCRIPTION (転写 (生物学)) / PXR / SRC-1 (核内受容体コアクチベーター1) / CYP3A4 INDUCTION / PK OPTIMIZATION / BLOOD CLOTTING (凝固・線溶系) / COAGULATION (凝固・線溶系) / CONVERTION OF FIBRINOGEN TO FIBRIN / BLOOD CLOTTING INHIBITOR / THROMBIN INHIBITOR / HYDROLASE (加水分解酵素) / OAGULATION / BLOOD (血液) |
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