6IND
 
 | | Crystal structure of PDE4D complexed with a novel inhibitor | | 分子名称: | (1S)-6,7-dimethoxy-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3,4-dihydroisoquinoline-2(1H)-carbaldehyde, 1,2-ETHANEDIOL, MAGNESIUM ION, ... | | 著者 | Zhang, X.L, Su, H.X, Xu, Y.C. | | 登録日 | 2018-10-24 | | 公開日 | 2019-10-23 | | 最終更新日 | 2024-03-27 | | 実験手法 | X-RAY DIFFRACTION (1.872 Å) | | 主引用文献 | Structure-Aided Identification and Optimization of Tetrahydro-isoquinolines as Novel PDE4 Inhibitors Leading to Discovery of an Effective Antipsoriasis Agent.
J.Med.Chem., 62, 2019
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6INM
 | | Crystal structure of PDE4D complexed with a novel inhibitor | | 分子名称: | (1S)-1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde, 1,2-ETHANEDIOL, MAGNESIUM ION, ... | | 著者 | Zhang, X.L, Su, H.X, Xu, Y.C. | | 登録日 | 2018-10-26 | | 公開日 | 2019-10-23 | | 最終更新日 | 2024-03-27 | | 実験手法 | X-RAY DIFFRACTION (1.999 Å) | | 主引用文献 | Structure-Aided Identification and Optimization of Tetrahydro-isoquinolines as Novel PDE4 Inhibitors Leading to Discovery of an Effective Antipsoriasis Agent.
J.Med.Chem., 62, 2019
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6IMR
 | | Crystal structure of PDE4D complexed with a novel inhibitor | | 分子名称: | (1S)-1-[3-(1H-indol-3-yl)propyl]-6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde, 1,2-ETHANEDIOL, MAGNESIUM ION, ... | | 著者 | Zhang, X.L, Su, H.X, Xu, Y.C. | | 登録日 | 2018-10-23 | | 公開日 | 2019-10-23 | | 最終更新日 | 2024-03-27 | | 実験手法 | X-RAY DIFFRACTION (1.503 Å) | | 主引用文献 | Structure-Aided Identification and Optimization of Tetrahydro-isoquinolines as Novel PDE4 Inhibitors Leading to Discovery of an Effective Antipsoriasis Agent.
J.Med.Chem., 62, 2019
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6INK
 | | Crystal structure of PDE4D complexed with a novel inhibitor | | 分子名称: | (1S)-1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde, 1,2-ETHANEDIOL, MAGNESIUM ION, ... | | 著者 | Zhang, X.L, Su, H.X, Xu, Y.C. | | 登録日 | 2018-10-25 | | 公開日 | 2019-10-23 | | 最終更新日 | 2024-03-27 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Structure-Aided Identification and Optimization of Tetrahydro-isoquinolines as Novel PDE4 Inhibitors Leading to Discovery of an Effective Antipsoriasis Agent.
J.Med.Chem., 62, 2019
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6KSQ
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6LJS
 | | Crystal structure of human FABP4 in complex with a novel inhibitor | | 分子名称: | 1,2-ETHANEDIOL, 2-[(2-phenylphenyl)amino]benzoic acid, Fatty acid-binding protein, ... | | 著者 | Su, H.X, Zhang, X.L, Li, M.J, Xu, Y.C. | | 登録日 | 2019-12-17 | | 公開日 | 2020-04-15 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | | 主引用文献 | Exploration of Fragment Binding Poses Leading to Efficient Discovery of Highly Potent and Orally Effective Inhibitors of FABP4 for Anti-inflammation.
J.Med.Chem., 63, 2020
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4GG5
 | | Crystal structure of CMET in complex with novel inhibitor | | 分子名称: | 3-(4-methylpiperazin-1-yl)-N-(3-nitrobenzyl)-7-(trifluoromethyl)quinolin-5-amine, Hepatocyte growth factor receptor | | 著者 | Liu, Q.F, Chen, T.T, Xu, Y.C. | | 登録日 | 2012-08-05 | | 公開日 | 2012-10-03 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (2.423 Å) | | 主引用文献 | Multisubstituted quinoxalines and pyrido[2,3-d]pyrimidines: Synthesis and SAR study as tyrosine kinase c-Met inhibitors.
Bioorg.Med.Chem.Lett., 22, 2012
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8W4Q
 | | Crystal structure of PDE4D complexed with CX-4945 | | 分子名称: | 1,2-ETHANEDIOL, 5-[(3-chlorophenyl)amino]benzo[c][2,6]naphthyridine-8-carboxylic acid, MAGNESIUM ION, ... | | 著者 | Liu, J.Y, Li, M.J, Xu, Y.C. | | 登録日 | 2023-08-24 | | 公開日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | | 主引用文献 | Drug repurposing and structure-based discovery of new PDE4 and PDE5 inhibitors.
Eur.J.Med.Chem., 262, 2023
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8W4S
 | | Crystal structure of PDE5A in complex with CVT-313 | | 分子名称: | 2,2'-{[6-{[(4-methoxyphenyl)methyl]amino}-9-(propan-2-yl)-9H-purin-2-yl]azanediyl}di(ethan-1-ol), MAGNESIUM ION, ZINC ION, ... | | 著者 | Liu, J.Y, Li, M.J, Xu, Y.C. | | 登録日 | 2023-08-24 | | 公開日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (1.848 Å) | | 主引用文献 | Drug repurposing and structure-based discovery of new PDE4 and PDE5 inhibitors.
Eur.J.Med.Chem., 262, 2023
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8W4R
 | | Crystal structure of PDE4D complexed with CVT-313 | | 分子名称: | 1,2-ETHANEDIOL, 2,2'-{[6-{[(4-methoxyphenyl)methyl]amino}-9-(propan-2-yl)-9H-purin-2-yl]azanediyl}di(ethan-1-ol), MAGNESIUM ION, ... | | 著者 | Liu, J.Y, Li, M.J, Xu, Y.C. | | 登録日 | 2023-08-24 | | 公開日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (1.37 Å) | | 主引用文献 | Drug repurposing and structure-based discovery of new PDE4 and PDE5 inhibitors.
Eur.J.Med.Chem., 262, 2023
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8W4T
 | | Crystal structure of PDE5A in complex with a novel inhibitor | | 分子名称: | 2-[bis(2-hydroxyethyl)amino]-6-[(4-methoxyphenyl)methylamino]-9-propan-2-yl-7~{H}-purin-8-one, MAGNESIUM ION, ZINC ION, ... | | 著者 | Liu, J.Y, Li, M.J, Xu, Y.C. | | 登録日 | 2023-08-24 | | 公開日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (2.199 Å) | | 主引用文献 | Drug repurposing and structure-based discovery of new PDE4 and PDE5 inhibitors.
Eur.J.Med.Chem., 262, 2023
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8WDO
 | | Crystal structure of PDE4D complexed with DCN | | 分子名称: | 1,2-ETHANEDIOL, 3-[(2~{S},3~{R})-2-(3,4-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propan-1-ol, MAGNESIUM ION, ... | | 著者 | Liu, J.Y, Li, M.J, Xu, Y.C. | | 登録日 | 2023-09-15 | | 公開日 | 2024-08-28 | | 実験手法 | X-RAY DIFFRACTION (1.67 Å) | | 主引用文献 | Identification of Dihydrobenzofuran Neolignans as Novel PDE4 Inhibitors and Evaluation of Antiatopic Dermatitis Efficacy in DNCB-Induced Mice Model.
J.Med.Chem., 67, 2024
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4FGX
 | | Crystal structure of bace1 with novel inhibitor | | 分子名称: | Beta-secretase 1, DI(HYDROXYETHYL)ETHER, Inhibitor (2R,5S,8S,12S,13S,16S,19S,22S)-16-(3-amino-3-oxopropyl)-2,13-dibenzyl-12,22-dihydroxy-8-isobutyl-19-isopropyl-3,5,17-trimethyl-4,7,10,15,18,21-hexaoxo-3,6,9,14,17,20-hexaazatricosan-1-oic acid, ... | | 著者 | Chen, T.T, Chen, W.Y, Li, L, Xu, Y.C. | | 登録日 | 2012-06-05 | | 公開日 | 2013-01-16 | | 最終更新日 | 2021-09-15 | | 実験手法 | X-RAY DIFFRACTION (1.59 Å) | | 主引用文献 | Cyanobacterial Peptides as a Prototype for the Design of Potent beta-Secretase Inhibitors and the Development of Selective Chemical Probes for Other Aspartic Proteases
J.Med.Chem., 55, 2012
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8WE3
 | | Crystal structure of human FABP4 complexed with C7 | | 分子名称: | 2-[(3-chloranyl-2-phenyl-phenyl)amino]-5-fluoranyl-benzoic acid, Fatty acid-binding protein, adipocyte | | 著者 | Xie, H, Chen, G.F, Xu, Y.C, Li, M.J. | | 登録日 | 2023-09-16 | | 公開日 | 2023-12-27 | | 実験手法 | X-RAY DIFFRACTION (1.82 Å) | | 主引用文献 | Structure-based design of potent FABP4 inhibitors with high selectivity against FABP3.
Eur.J.Med.Chem., 264, 2023
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8WDX
 | | Crystal structure of human FABP4 complexed with C3 | | 分子名称: | 1,2-ETHANEDIOL, 2-[(3-chloranyl-2-phenyl-phenyl)amino]-6-methyl-benzoic acid, Fatty acid-binding protein, ... | | 著者 | Xie, H, Chen, G.F, Xu, Y.C. | | 登録日 | 2023-09-16 | | 公開日 | 2023-12-27 | | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | | 主引用文献 | Structure-based design of potent FABP4 inhibitors with high selectivity against FABP3.
Eur.J.Med.Chem., 264, 2023
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8WDN
 | | Crystal structure of PDE4D complexed with 7b-1 | | 分子名称: | 1,2-ETHANEDIOL, 3-[(2~{S},3~{R})-7-ethoxy-2-(3-ethoxy-4-methoxy-phenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]propan-1-ol, MAGNESIUM ION, ... | | 著者 | Liu, J.Y, Li, M.J, Xu, Y.C. | | 登録日 | 2023-09-15 | | 公開日 | 2024-08-28 | | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | | 主引用文献 | Identification of Dihydrobenzofuran Neolignans as Novel PDE4 Inhibitors and Evaluation of Antiatopic Dermatitis Efficacy in DNCB-Induced Mice Model.
J.Med.Chem., 67, 2024
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4GG7
 | | Crystal structure of cMET in complex with novel inhibitor | | 分子名称: | Hepatocyte growth factor receptor, N-(3-nitrobenzyl)-6-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]-2-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-amine | | 著者 | Liu, Q.F, Chen, T.T, Xu, Y.C. | | 登録日 | 2012-08-06 | | 公開日 | 2012-10-03 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (2.27 Å) | | 主引用文献 | Multisubstituted quinoxalines and pyrido[2,3-d]pyrimidines: Synthesis and SAR study as tyrosine kinase c-Met inhibitors.
Bioorg.Med.Chem.Lett., 22, 2012
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4HHY
 | | Crystal structure of PARP catalytic domain in complex with novel inhibitors | | 分子名称: | (9aR)-1-[(1-{2-fluoro-5-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]benzoyl}piperidin-4-yl)carbonyl]-1,2,3,8,9,9a-hexahydro-7H-benzo[de][1,7]naphthyridin-7-one, DI(HYDROXYETHYL)ETHER, Poly [ADP-ribose] polymerase 1, ... | | 著者 | Liu, Q.F, Chen, T.T, Xu, Y.C. | | 登録日 | 2012-10-10 | | 公開日 | 2013-03-27 | | 最終更新日 | 2024-10-30 | | 実験手法 | X-RAY DIFFRACTION (2.3637 Å) | | 主引用文献 | Design, Synthesis, and Biological Evaluation of a Series of Benzo[de][1,7]naphthyridin-7(8H)-ones Bearing a Functionalized Longer Chain Appendage as Novel PARP1 Inhibitors.
J.Med.Chem., 56, 2013
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4HHZ
 | | Crystal structure of PARP catalytic domain in complex with novel inhibitors | | 分子名称: | N-{(2S)-1-[4-(4-fluorophenyl)-3,6-dihydropyridin-1(2H)-yl]-1-oxopropan-2-yl}-2-[(9aR)-7-oxo-2,3,7,8,9,9a-hexahydro-1H-benzo[de][1,7]naphthyridin-1-yl]acetamide, Poly [ADP-ribose] polymerase 1, SULFATE ION | | 著者 | Liu, Q.F, Chen, T.T, Xu, Y.C. | | 登録日 | 2012-10-10 | | 公開日 | 2013-03-27 | | 最終更新日 | 2024-10-30 | | 実験手法 | X-RAY DIFFRACTION (2.7199 Å) | | 主引用文献 | Design, Synthesis, and Biological Evaluation of a Series of Benzo[de][1,7]naphthyridin-7(8H)-ones Bearing a Functionalized Longer Chain Appendage as Novel PARP1 Inhibitors.
J.Med.Chem., 56, 2013
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5YE9
 | | The crystal structure of Lp-PLA2 in complex with a novel inhibitor | | 分子名称: | N-[4-[(3-cyano-4-naphthalen-2-yloxy-phenyl)sulfamoyl]phenyl]ethanamide, Platelet-activating factor acetylhydrolase, SULFATE ION | | 著者 | Liu, Q.F, Xu, Y.C. | | 登録日 | 2017-09-15 | | 公開日 | 2018-07-25 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (1.876 Å) | | 主引用文献 | Structure-Guided Discovery of Novel, Potent, and Orally Bioavailable Inhibitors of Lipoprotein-Associated Phospholipase A2.
J. Med. Chem., 60, 2017
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5YE7
 | | The crystal structure of Lp-PLA2 in complex with a novel inhibitor | | 分子名称: | N-[4-[(4-naphthalen-2-yloxyphenyl)sulfamoyl]phenyl]ethanamide, Platelet-activating factor acetylhydrolase, SULFATE ION | | 著者 | Liu, Q.F, Xu, Y.C. | | 登録日 | 2017-09-15 | | 公開日 | 2018-07-25 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (2.312 Å) | | 主引用文献 | Structure-Guided Discovery of Novel, Potent, and Orally Bioavailable Inhibitors of Lipoprotein-Associated Phospholipase A2.
J. Med. Chem., 60, 2017
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5YE8
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5YEA
 | | The crystal structure of Lp-PLA2 in complex with a novel inhibitor | | 分子名称: | 4-[[4-[4-chloranyl-3-(trifluoromethyl)phenoxy]-3-cyano-phenyl]sulfamoyl]benzoic acid, Platelet-activating factor acetylhydrolase, SULFATE ION | | 著者 | Liu, Q.F, Xu, Y.C. | | 登録日 | 2017-09-15 | | 公開日 | 2018-07-25 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (1.805 Å) | | 主引用文献 | Structure-Guided Discovery of Novel, Potent, and Orally Bioavailable Inhibitors of Lipoprotein-Associated Phospholipase A2.
J. Med. Chem., 60, 2017
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7V3R
 | | Crystal structure of CMET in complex with a novel inhibitor | | 分子名称: | Hepatocyte growth factor receptor, ~{N}1'-[3-fluoranyl-4-(2-phenylazanylpyrimidin-4-yl)oxy-phenyl]-~{N}1-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide | | 著者 | Su, H.X, Liu, Q.F, Chen, T.T, Li, M.J, Xu, Y.C. | | 登録日 | 2021-08-11 | | 公開日 | 2022-08-17 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Discovery of 10H-Benzo[b]pyrido[2,3-e][1,4]oxazine AXL Inhibitors via Structure-Based Drug Design Targeting c-Met Kinase
J.Med.Chem., 66, 2023
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7V3S
 | | Crystal structure of CMET in complex with a novel inhibitor | | 分子名称: | Hepatocyte growth factor receptor, ~{N}1'-[3-fluoranyl-4-(10~{H}-pyrido[3,2-b][1,4]benzoxazin-4-yloxy)phenyl]-~{N}1-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide | | 著者 | Su, H.X, Liu, Q.F, Chen, T.T, Li, M.J, Xu, Y.C. | | 登録日 | 2021-08-11 | | 公開日 | 2022-08-17 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Discovery of 10H-Benzo[b]pyrido[2,3-e][1,4]oxazine AXL Inhibitors via Structure-Based Drug Design Targeting c-Met Kinase
J.Med.Chem., 66, 2023
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