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1. 发明申请

WO2003060102A3 CRYSTAL STRUCTURES OF JNK-INHIBITOR COMPLEXES AND BINDING POCKETS THEREOF 审中-公开
公开(公告)号：WO2003060102A3
公开(公告)日：2003-07-24
申请号：PCT/US2003/000899
申请日：2003-01-10
申请人： VERTEX PHARMACEUTICALS INCORPORATED , XIE, Xiaoling
发明人： XIE, Xiaoling
IPC分类号： G06F19/00
摘要： The invention relates to crystalline molecules or molecular complexes that comprise binding pockets of c-Jun N-terminal kinase 3 (JNK3) or its homologues. The invention also relates to crystals comprising JNK3 and an inhibitor. The present invention also relates to a computer comprising a data storage medium encoded with the structural coordinates of JNK3 binding pockets and methods of using a computer to evaluate the ability of a compound to bind to the molecule or molecular complex. This invention also relates to methods of using the structure coordinates to solve the structure of homologous proteins or protein complexes. In addition, this invention relates to methods of using the structure coordinates to screen for, design and optimize compounds, including agonists and antagonists, which bind to JNK3 or homologues thereof.

2. 发明申请

WO0157022A2 PYRAZOLE COMPOSITIONS USEFUL AS INHIBITORS OF ERK 审中-公开
标题翻译：作为ERK的抑制剂有用的吡咯类组合物
公开(公告)号：WO0157022A2
公开(公告)日：2001-08-09
申请号：PCT/US0103911
申请日：2001-02-05
申请人： VERTEX PHARMA , GREEN JEREMY , CAO JINGRONG , HALE MICHAEL , BAKER CHRISTOPHER , MALTAIS FRANCOIS , JANETKA JAMES , MULLICAN MICHAEL , BEMIS GUY , XIE XIAOLING , STRAUB JUDITH , TANG QING , MASHALL ROBERT
发明人： GREEN JEREMY , CAO JINGRONG , HALE MICHAEL , BAKER CHRISTOPHER , MALTAIS FRANCOIS , JANETKA JAMES , MULLICAN MICHAEL , BEMIS GUY , XIE XIAOLING , STRAUB JUDITH , TANG QING , MASHALL ROBERT
IPC分类号： A61B17/00 , A61F2/02 , A61K31/4155 , A61K31/4178 , A61K31/433 , A61K31/437 , A61K31/4439 , A61K31/454 , A61K31/4709 , A61K31/4725 , A61K31/496 , A61K31/497 , A61K31/506 , A61K31/5377 , A61K31/551 , A61K45/00 , A61L27/00 , A61P1/00 , A61P1/16 , A61P1/18 , A61P3/10 , A61P5/00 , A61P7/02 , A61P9/00 , A61P9/04 , A61P9/10 , A61P11/00 , A61P13/00 , A61P13/10 , A61P13/12 , A61P15/00 , A61P17/00 , A61P17/06 , A61P19/00 , A61P21/00 , A61P25/00 , A61P25/28 , A61P29/00 , A61P31/00 , A61P31/12 , A61P35/00 , A61P35/02 , A61P37/00 , A61P37/02 , A61P37/04 , A61P37/06 , A61P37/08 , A61P43/00 , C07D231/38 , C07D401/14 , C07D403/04 , C07D403/14 , C07D405/14 , C07D417/14 , C07D471/04 , C07D403/00
CPC分类号： C07D401/14 , C07D231/38 , C07D403/04 , C07D403/14 , C07D405/14 , C07D417/14 , C07D471/04
摘要： Described herein are compounds that are useful as protein kinase inhibitors having the formula: (I) where R , Q, and T are described inthe specification. The compounds are useful for treating disease states in mammals that are alleviated by a protein kinase inhibitor, particularly diseases such as cancer, inflammatory disorders, restenosis, and cardiovascular disease.
摘要翻译：本文描述了可用作具有下式的蛋白激酶抑制剂的化合物：其中R 1-4，Q和T在说明书中描述。该化合物可用于治疗由蛋白激酶抑制剂，特别是诸如癌症，炎症性疾病，再狭窄和心血管疾病等疾病减轻的哺乳动物的疾病状态。

3. 发明申请

WO0156557A2 COMPOSITIONS USEFUL AS INHIBITORS OF ERK 审中-公开
标题翻译：组合物作为ERK的抑制剂有用
公开(公告)号：WO0156557A2
公开(公告)日：2001-08-09
申请号：PCT/US0103904
申请日：2001-02-05
申请人： VERTEX PHARMA , BEMIS GUY , XIE XIAOLING
发明人： XIE XIAOLING
IPC分类号： A61K31/4155 , A61K31/4439 , A61K31/497 , A61K31/501 , A61K31/506 , A61K31/53 , A61K31/00
CPC分类号： A61K31/501 , A61K31/4155 , A61K31/4439 , A61K31/497 , A61K31/506 , A61K31/53
摘要： This invention provides a method of treating a disease state in mammals that is alleviated by treatment with a protein kinase inhibitor, especially an ERK inhibitor, which method comprises administering a compound having the pharmacophric features Grp1, Grp2 and Grp3: Grp 1 is an optionally substituted aryl or aliphatic group; Grp 2 is a heteroaromatic ring having one to three nitrogens, said ring comprising a hydrogen bond acceptor HBA2 optinally bonded to a hydrogen bond donor HBD2, and Grp3 is a heteroaromatic ring comprisng a hydrogen bond donor HBD1, with distances between the phrmacophoric features defined in the specification. The method is useful for treating cancer, stroke, diabetes, hepatomegaly, cardiovascular disease, Alzheimer's disease, cystic fibrosis, viral disease, autoimmune diseases, atherosclerosis, restenosis, psoriasis, allergic reactions, inflammation, neurological disorders or a hormone-related disease.
摘要翻译：本发明提供了通过用蛋白激酶抑制剂，特别是ERK抑制剂治疗而缓解的哺乳动物疾病状态的治疗方法，该方法包括给予具有药物特征Grp1，Grp2和Grp3的化合物：Grp1是任选取代的芳基或脂族基; Grp 2是具有一至三个氮的杂芳环，所述环包含与氢键供体HBD2最佳键合的氢键受体HBA2，并且Grp3是包含氢键供体HBD1的杂芳环，其间定义的物质特征之间的距离规格。该方法可用于治疗癌症，中风，糖尿病，肝肿大，心血管疾病，阿尔茨海默病，囊性纤维化，病毒性疾病，自身免疫性疾病，动脉粥样硬化，再狭窄，牛皮癣，过敏反应，炎症，神经障碍或激素相关疾病。

4. 发明申请

WO2003060102A2 CRYSTAL STRUCTURES OF JNK-INHIBITOR COMPLEXES AND BINDING POCKETS THEREOF 审中-公开
标题翻译： JNK抑制剂配合物的晶体结构及其结合口袋
公开(公告)号：WO2003060102A2
公开(公告)日：2003-07-24
申请号：PCT/US2003/000899
申请日：2003-01-10
申请人： VERTEX PHARMACEUTICALS INCORPORATED , XIE, Xiaoling
发明人： XIE, Xiaoling
IPC分类号： C12N
CPC分类号： C12N9/1205 , C07K2299/00
摘要： The invention relates to crystalline molecules or molecular complexes that comprise binding pockets of c-Jun N-terminal kinase 3 (JNK3) or its homologues. The invention also relates to crystals comprising JNK3 and an inhibitor. The present invention also relates to a computer comprising a data storage medium encoded with the structural coordinates of JNK3 binding pockets and methods of using a computer to evaluate the ability of a compound to bind to the molecule or molecular complex. This invention also relates to methods of using the structure coordinates to solve the structure of homologous proteins or protein complexes. In addition, this invention relates to methods of using the structure coordinates to screen for, design and optimize compounds, including agonists and antagonists, which bind to JNK3 or homologues thereof.
摘要翻译：本发明涉及包含c-Jun N端激酶3（JNK3）或其同系物的结合袋的结晶分子或分子复合物。本发明还涉及包含JNK3和抑制剂的晶体。本发明还涉及包含用JNK3结合口袋的结构坐标编码的数据存储介质的计算机以及使用计算机来评估化合物结合分子或分子复合物的能力的方法。本发明还涉及使用结构坐标来解决同源蛋白质或蛋白质复合物的结构的方法。此外，本发明涉及使用结构坐标来筛选，设计和优化化合物（包括激动剂和拮抗剂）的方法，所述化合物结合JNK3或其同系物。

5. 发明申请

WO9957253A3 CRYSTALLIZABLE JNK COMPLEXES 审中-公开
标题翻译：可结晶的JNK配合物
公开(公告)号：WO9957253A3
公开(公告)日：1999-12-16
申请号：PCT/US9909824
申请日：1999-05-04
申请人： VERTEX PHARMA , XIE XIAOLING , GU YONG , MARKLAND WILLIAM , SU MICHAEL S , CARON PAUL R , FOX EDWARD , WILSON KEITH P
发明人： XIE XIAOLING , GU YONG , MARKLAND WILLIAM , SU MICHAEL S , CARON PAUL R , FOX EDWARD , WILSON KEITH P
IPC分类号： G01N33/50 , C12N9/00 , C12N9/12 , C12N9/99 , C12N15/09 , G01N33/15 , G01N33/68 , G06F17/30 , G06F17/50
CPC分类号： C12N9/1205
摘要： The present invention relates to a data storage medium encoded with the corresponding structure coordinates of molecules and molecular complexes which comprise the active site binding pockets of JNK3. A computer comprising such data storage material is capable of displaying such molecules and molecular complexes, or their structural homologues, as a graphical three-dimensional representation on a computer screen. This invention also relates to methods of using the structure coordinates to solve the structure of homologous proteins or protein complexes. In addition, this invention relates to methods of using the structure coordinates to screen and design compounds, including inhibitory compounds, that bind to JNK3 or homologues thereof. This invention also relates to molecules and molecular complexes which comprise the active site binding pockets of JNK3 or close structural homologues of the active site binding pockets.
摘要翻译：本发明涉及用分子和分子复合物的相应结构坐标编码的数据存储介质，所述分子和分子复合物包含JNK3的活性位点结合袋。包含这种数据存储材料的计算机能够将这样的分子和分子复合物或其结构同系物显示为计算机屏幕上的图形三维表示。本发明还涉及使用结构坐标来解决同源蛋白质或蛋白质复合物的结构的方法。另外，本发明涉及使用结构坐标来筛选和设计结合JNK3或其同系物的化合物（包括抑制性化合物）的方法。本发明还涉及包含JNK3的活性位点结合袋或活性位点结合袋的紧密结构同系物的分子和分子复合物。

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