3ML2
| Human carbonic anhydsase II in complex with an aryl sulfonamide inhibitor | 分子名称: | 2-(7-methoxy-2-oxo-2H-chromen-4-yl)-N-(4-sulfamoylphenyl)acetamide, Carbonic anhydrase 2, GLYCEROL, ... | 著者 | Avvaru, B.S, Wagner, J, Robbins, A.H, Mckenna, R. | 登録日 | 2010-04-16 | 公開日 | 2011-04-20 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Coumarinyl-substituted sulfonamides strongly inhibit several human carbonic anhydrase isoforms: solution and crystallographic investigations. Bioorg.Med.Chem., 18, 2010
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1T4U
| Crystal Structure Analysis of a novel Oxyguanidine bound to Thrombin | 分子名称: | 2-METHANESULFONYL-BENZENESULFONIC ACID 3-METHYL-5-((1-AMIDINOAMINOOXYMETHYL-CYCLOPROPYL)METHYLOXY)-PHENYLESTER, Hirudin IIIA, Prothrombin | 著者 | Spurlino, J. | 登録日 | 2004-04-30 | 公開日 | 2005-03-22 | 最終更新日 | 2023-11-15 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Oxyguanidines. Part 2: Discovery of a novel orally active thrombin inhibitor through structure-based drug design and parallel synthesis BIOORG.MED.CHEM.LETT., 14, 2004
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1T4V
| Crystal Structure Analysis of a novel Oxyguanidine bound to Thrombin | 分子名称: | Hirudin IIIA, N-ALLYL-5-AMIDINOAMINOOXY-PROPYLOXY-3-CHLORO-N-CYCLOPENTYLBENZAMIDE, Prothrombin | 著者 | Spurlino, J. | 登録日 | 2004-04-30 | 公開日 | 2005-03-22 | 最終更新日 | 2023-11-15 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Oxyguanidines. Part 2: Discovery of a novel orally active thrombin inhibitor through structure-based drug design and parallel synthesis BIOORG.MED.CHEM.LETT., 14, 2004
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5DTK
| Fragments bound to the OXA-48 beta-lactamase: Compound 17 | 分子名称: | 1,2-ETHANEDIOL, 3,5-di(pyridin-4-yl)benzoic acid, Beta-lactamase, ... | 著者 | Lund, B.A, Christopeit, T, Leiros, H.-K.S. | 登録日 | 2015-09-18 | 公開日 | 2016-05-25 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.60000241 Å) | 主引用文献 | Screening and Design of Inhibitor Scaffolds for the Antibiotic Resistance Oxacillinase-48 (OXA-48) through Surface Plasmon Resonance Screening. J.Med.Chem., 59, 2016
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3R00
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5F3F
| Crystal structure of para-biphenyl-2-methyl-3'-methyl amide mannoside bound to FimH lectin domain | 分子名称: | 3-[4-[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3-methyl-phenyl]-~{N}-methyl-benzamide, Protein FimH | 著者 | Klein, R.D, Hultgren, S.J. | 登録日 | 2015-12-02 | 公開日 | 2016-12-07 | 最終更新日 | 2024-01-03 | 実験手法 | X-RAY DIFFRACTION (1.76 Å) | 主引用文献 | Antivirulence C-Mannosides as Antibiotic-Sparing, Oral Therapeutics for Urinary Tract Infections. J.Med.Chem., 59, 2016
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5FD2
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5FDL
| Crystal Structure of K103N/Y181C Mutant HIV-1 Reverse Transcriptase (RT) in Complex with IDX899 | 分子名称: | P51 Reverse transcriptase, P66 Reverse transcriptase, methyl (R)-(2-carbamoyl-5-chloro-1H-indol-3-yl)[3-(2-cyanoethyl)-5-methylphenyl]phosphinate | 著者 | Dousson, C.B, Alexandre, F.-R, Convard, T, Fisher, M, Lamers, M.B.A.C, Leonard, P.M. | 登録日 | 2015-12-16 | 公開日 | 2016-02-17 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (3.1 Å) | 主引用文献 | Discovery of the Aryl-phospho-indole IDX899, a Highly Potent Anti-HIV Non-nucleoside Reverse Transcriptase Inhibitor. J.Med.Chem., 59, 2016
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5FVR
| Structure of rat neuronal nitric oxide synthase heme domain in complex with 4-METHYL-6-(2-(5-(1-METHYLPIPERIDIN-4-YL)PYRIDIN-3-YL) ETHYL)PYRIDIN-2-AMINE | 分子名称: | 4-methyl-6-(2-(5-(1-methylpiperidin-4-yl)pyridin-3-yl)ethyl)pyridin-2-amine, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... | 著者 | Li, H, Poulos, T.L. | 登録日 | 2016-02-10 | 公開日 | 2016-04-20 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (1.842 Å) | 主引用文献 | Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibition by Optimization of the 2-Aminopyridine-Based Scaffold with a Pyridine Linker. J.Med.Chem., 59, 2016
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5FVP
| Structure of rat neuronal nitric oxide synthase heme domain in complex with 4-methyl-6-[2-(5-morpholin-4-ylpyridin-3-yl)ethyl]pyridin-2-amine | 分子名称: | 4-methyl-6-[2-(5-morpholin-4-ylpyridin-3-yl)ethyl]pyridin-2-amine, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... | 著者 | Li, H, Poulos, T.L. | 登録日 | 2016-02-10 | 公開日 | 2016-04-20 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (2.099 Å) | 主引用文献 | Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibition by Optimization of the 2-Aminopyridine-Based Scaffold with a Pyridine Linker. J.Med.Chem., 59, 2016
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5GMZ
| Hepatitis B virus core protein Y132A mutant in complex with 4-methyl heteroaryldihydropyrimidine | 分子名称: | (2S)-4,4-difluoro-1-[[(4S)-4-(4-fluorophenyl)-5-methoxycarbonyl-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]pyrrolidine-2-carboxylic acid, CHLORIDE ION, Core protein, ... | 著者 | Xu, Z.H, Zhou, Z. | 登録日 | 2016-07-18 | 公開日 | 2016-08-10 | 最終更新日 | 2023-11-08 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Design and Synthesis of Orally Bioavailable 4-Methyl Heteroaryldihydropyrimidine Based Hepatitis B Virus (HBV) Capsid Inhibitors J.Med.Chem., 59, 2016
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3R02
| The discovery of novel benzofuran-2-carboxylic acids as potent Pim-1 inhibitors | 分子名称: | 7-[(cis-4-aminocyclohexyl)amino]-5-bromo-1-benzofuran-2-carboxylic acid, IMIDAZOLE, Proto-oncogene serine/threonine-protein kinase pim-1 | 著者 | Xiang, Y, Hirth, B, Asmussen, G, Biemann, H.-P, Good, A, Fitzgerald, M, Gladysheva, T, Jancsics, K, Liu, J, Metz, M, Papoulis, A, Skerlj, R, Stepp, D.J, Wei, R.R. | 登録日 | 2011-03-07 | 公開日 | 2011-05-11 | 最終更新日 | 2024-02-21 | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | 主引用文献 | The discovery of novel benzofuran-2-carboxylic acids as potent Pim-1 inhibitors. Bioorg.Med.Chem.Lett., 21, 2011
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1YK8
| Cathepsin K complexed with a cyanamide-based inhibitor | 分子名称: | Cathepsin K, TERT-BUTYL 2-CYANO-2-METHYLHYDRAZINECARBOXYLATE | 著者 | Barrett, D.G, Deaton, D.N, Hassell, A.M, McFadyen, R.B, Miller, A.B, Miller, L.R, Payne, J.A, Shewchuk, L.M, Willard, D.H, Wright, L.L. | 登録日 | 2005-01-17 | 公開日 | 2005-07-19 | 最終更新日 | 2023-08-23 | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | 主引用文献 | Acyclic cyanamide-based inhibitors of cathepsin K. Bioorg.Med.Chem.Lett., 15, 2005
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1YK7
| Cathepsin K complexed with a cyanopyrrolidine inhibitor | 分子名称: | Cathepsin K, N2-[(BENZYLOXY)CARBONYL]-N1-[(3S)-1-CYANOPYRROLIDIN-3-YL]-L-LEUCINAMIDE | 著者 | Barrett, D.G, Deaton, D.N, Hassell, A.M, McFadyen, R.B, Miller, A.B, Miller, L.R, Shewchuk, L.M, Tavares, F.X, Willard, D.H, Wright, L.L. | 登録日 | 2005-01-17 | 公開日 | 2005-03-22 | 最終更新日 | 2023-08-23 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | Novel and potent cyclic cyanamide-based cathepsin K inhibitors. Bioorg.Med.Chem.Lett., 15, 2005
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5FUE
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4N9D
| Fragment-based Design of 3-Aminopyridine-derived Amides as Potent Inhibitors of Human Nicotinamide Phosphoribosyltransferase (NAMPT) | 分子名称: | 1,2-ETHANEDIOL, 4-({[(4-tert-butylphenyl)sulfonyl]amino}methyl)-N-(pyridin-3-yl)benzamide, Nicotinamide phosphoribosyltransferase, ... | 著者 | Dragovich, P.S, Zhao, G, Baumeister, T, Bravo, B, Giannetti, A.M, Ho, Y, Hua, R, Li, G, Liang, X, O'Brien, T, Skelton, N.J, Wang, C, Zhao, Q, Oh, A, Wang, W, Wang, Y, Xiao, Y, Yuen, P, Zak, M, Zheng, X. | 登録日 | 2013-10-20 | 公開日 | 2014-02-19 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (1.701 Å) | 主引用文献 | Fragment-based design of 3-aminopyridine-derived amides as potent inhibitors of human nicotinamide phosphoribosyltransferase (NAMPT). Bioorg.Med.Chem.Lett., 24, 2014
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4WY3
| Structure of SARS-3CL protease complex with a phenylbenzoyl (R,S)-N-decalin type inhibitor | 分子名称: | (2S)-2-({[(3R,4aS,8aR)-2-(biphenyl-4-ylcarbonyl)decahydroisoquinolin-3-yl]methyl}amino)-3-(1H-imidazol-5-yl)propanal, 3C-like proteinase | 著者 | Akaji, K, Teruya, K, Shimamoto, Y, Sanjho, A, Yamashita, E, Nakagawa, A. | 登録日 | 2014-11-15 | 公開日 | 2015-02-18 | 最終更新日 | 2023-11-08 | 実験手法 | X-RAY DIFFRACTION (1.89 Å) | 主引用文献 | Fused-ring structure of decahydroisoquinolin as a novel scaffold for SARS 3CL protease inhibitors. Bioorg.Med.Chem., 23, 2015
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3OJ8
| Alpha-Ketoheterocycle Inhibitors of Fatty Acid Amide Hydrolase Containing Additional Conformational Contraints in the Acyl Side Chain | 分子名称: | (S)-[(2S)-6-phenoxy-1,2,3,4-tetrahydronaphthalen-2-yl](5-pyridin-2-yl-1,3-oxazol-2-yl)methanol, CHLORIDE ION, Fatty-acid amide hydrolase 1 | 著者 | Mileni, M, Stevens, R.C, Boger, D.L. | 登録日 | 2010-08-20 | 公開日 | 2011-07-06 | 最終更新日 | 2011-07-13 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | alpha-Ketoheterocycle Inhibitors of Fatty Acid Amide Hydrolase Containing Additional Conformational Contraints in the Acyl Side Chain J.Med.Chem., 54, 2011
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5FP3
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5FVO
| Structure of rat neuronal nitric oxide synthase heme domain in complex with 6-(2-(5-(3-methoxypropylamino)pyridin-3-yl)ethyl)-4- methylpyridin-2-amine | 分子名称: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-(2-(5-(3-methoxypropylamino)pyridin-3-yl)ethyl)-4-methylpyridin-2-amine, NITRIC OXIDE SYNTHASE, ... | 著者 | Li, H, Poulos, T.L. | 登録日 | 2016-02-10 | 公開日 | 2016-04-20 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (2.12 Å) | 主引用文献 | Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibition by Optimization of the 2-Aminopyridine-Based Scaffold with a Pyridine Linker. J.Med.Chem., 59, 2016
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3UX9
| Structural insights into a human anti-IFN antibody exerting therapeutic potential for systemic lupus erythematosus | 分子名称: | Interferon alpha-1/13, ScFv antibody | 著者 | Ouyang, S, Zhao, L.X, Liang, W, Shaw, N, Liu, Z.-J, Liang, M.-F. | 登録日 | 2011-12-04 | 公開日 | 2012-02-29 | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | 主引用文献 | Structural insights into a human anti-IFN antibody exerting therapeutic potential for systemic lupus erythematosus J.Mol.Med., 2012
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5EIR
| Co-crystal structure of eIF4E with nucleotide mimetic inhibitor. | 分子名称: | Eukaryotic translation initiation factor 4 gamma 1, Eukaryotic translation initiation factor 4E, SULFATE ION, ... | 著者 | Nowicki, M.W, Walkinshaw, M.D, Fischer, P.M. | 登録日 | 2015-10-30 | 公開日 | 2016-09-07 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (2.69 Å) | 主引用文献 | Design of nucleotide-mimetic and non-nucleotide inhibitors of the translation initiation factor eIF4E: Synthesis, structural and functional characterisation. Eur.J.Med.Chem., 124, 2016
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4RFM
| ITK kinase domain in complex with compound 1 N-{1-[(1,1-dioxo-1-thian-2-yl)(phenyl)methyl]-1H- pyrazol-4-yl}-5,5-difluoro-5a-methyl-1H,4H,4aH,5H,5aH,6H-cyclopropa[f]indazole-3-carboxamide | 分子名称: | (4aS,5aR)-N-{1-[(R)-[(2R)-1,1-dioxidotetrahydro-2H-thiopyran-2-yl](phenyl)methyl]-1H-pyrazol-4-yl}-5,5-difluoro-5a-methyl-1,4,4a,5,5a,6-hexahydrocyclopropa[f]indazole-3-carboxamide, Tyrosine-protein kinase ITK/TSK | 著者 | McEwan, P.A, Barker, J.J, Eigenbrot, C. | 登録日 | 2014-09-26 | 公開日 | 2015-04-29 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Tetrahydroindazoles as Interleukin-2 Inducible T-Cell Kinase Inhibitors. Part II. Second-Generation Analogues with Enhanced Potency, Selectivity, and Pharmacodynamic Modulation in Vivo. J.Med.Chem., 58, 2015
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4N9C
| Fragment-based Design of 3-Aminopyridine-derived Amides as Potent Inhibitors of Human Nicotinamide Phosphoribosyltransferase (NAMPT) | 分子名称: | 5-nitro-1H-benzimidazole, Nicotinamide phosphoribosyltransferase, PHOSPHATE ION | 著者 | Dragovich, P.S, Zhao, G, Baumeister, T, Bravo, B, Giannetti, A.M, Ho, Y, Hua, R, Li, G, Liang, X, O'Brien, T, Skelton, N.J, Wang, C, Zhao, Q, Oh, A, Wang, W, Wang, Y, Xiao, Y, Yuen, P, Zak, M, Zheng, X. | 登録日 | 2013-10-20 | 公開日 | 2014-02-19 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (1.751 Å) | 主引用文献 | Fragment-based design of 3-aminopyridine-derived amides as potent inhibitors of human nicotinamide phosphoribosyltransferase (NAMPT). Bioorg.Med.Chem.Lett., 24, 2014
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3PB5
| Endothiapepsin in complex with a fragment | 分子名称: | Endothiapepsin, GLYCEROL, N-methyl-1-[5-(pyridin-3-yloxy)furan-2-yl]methanamine | 著者 | Koester, H, Heine, A, Klebe, G. | 登録日 | 2010-10-20 | 公開日 | 2011-10-19 | 最終更新日 | 2018-03-07 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | A small nonrule of 3 compatible fragment library provides high hit rate of endothiapepsin crystal structures with various fragment chemotypes. J.Med.Chem., 54, 2011
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