6TKI
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![BU of 6tki by Molmil](/molmil-images/mine/6tki) | Tsetse thrombin inhibitor in complex with human alpha-thrombin - tetragonal form at 12.7keV | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, SODIUM ION, Thrombin heavy chain, ... | 著者 | Calisto, B.M, Ripoll-Rozada, J, de Sanctis, D, Pereira, P.J.B. | 登録日 | 2019-11-28 | 公開日 | 2020-11-04 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Sulfotyrosine-Mediated Recognition of Human Thrombin by a Tsetse Fly Anticoagulant Mimics Physiological Substrates. Cell Chem Biol, 28, 2021
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3LC5
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![BU of 3lc5 by Molmil](/molmil-images/mine/3lc5) | Selective Benzothiophine Inhibitors of Factor IXa | 分子名称: | 1-{4-[(R)-phenyl(3-phenyl-1,2,4-oxadiazol-5-yl)methoxy]-1-benzothiophen-2-yl}methanediamine, CALCIUM ION, Coagulation factor IX | 著者 | Wang, S, Beck, R. | 登録日 | 2010-01-09 | 公開日 | 2010-02-23 | 最終更新日 | 2011-07-13 | 実験手法 | X-RAY DIFFRACTION (2.62 Å) | 主引用文献 | Structure Based Drug Design: Development of Potent and Selective Factor IXa (FIXa) Inhibitors. J.Med.Chem., 53, 2010
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6T56
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![BU of 6t56 by Molmil](/molmil-images/mine/6t56) | Thrombin in Complex with Benzylamine | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, BENZYLAMINE, GLYCEROL, ... | 著者 | Ngo, K, Abazi, N, Heine, A, Klebe, G. | 登録日 | 2019-10-15 | 公開日 | 2020-11-18 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.31 Å) | 主引用文献 | Thrombin in Complex with Benzylamine To Be Published
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6T89
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![BU of 6t89 by Molmil](/molmil-images/mine/6t89) | Thrombin in complex with (S)-N-(tert-butyl)-4-(3-(3-carbamimidoylphenyl)-2-((2',4'-dimethoxy-[1,1'-biphenyl])-3-sulfonamido)propanoyl)piperazine-1-carboxamide (MI-498) | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-[(2~{S})-3-(3-carbamimidoylphenyl)-2-[[3-(4-methoxy-2-oxidanyl-phenyl)phenyl]sulfonylamino]propanoyl]-~{N}-methyl-piperazine-1-carboxamide, DIMETHYL SULFOXIDE, ... | 著者 | Ngaha, S.A, Sandner, A, Huber, S, Heine, A, Steinmetzer, T, Pilgram, O. | 登録日 | 2019-10-24 | 公開日 | 2020-11-18 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Improving the selectivity of 3-amidinophenylalanine-derived matriptase inhibitors Eur.J.Med.Chem., 2022
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6T8W
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![BU of 6t8w by Molmil](/molmil-images/mine/6t8w) | Complement factor B in complex with (-)-4-(1-((5,7-Dimethyl-1H-indol-4-yl)methyl)piperidin-2-yl)benzoic acid | 分子名称: | 5,7-dimethyl-4-[[(2~{S})-2-phenylpiperidin-1-yl]methyl]-1~{H}-indole, Complement factor B, SULFATE ION, ... | 著者 | Mainolfi, N, Ehara, T, Karki, R.G, Anderson, K, Sweeney, A.M, Wiesmann, C, Adams, C, Mainolfi, N, Liao, S.M, Argikar, U.A, Jendza, K, Zhang, C, Powers, J, Klosowski, D.W, Crowley, M, Kawanami, T, Ding, J, April, M, Forster, C, Wu, M.S, Capparelli, M, Ramqaj, R, Solovay, C, Cumin, F, Smith, T.M, Ferrara, L, Lee, W, Long, D, Prentiss, M, Erkenez, A.D, Yang, L, Fang, L, Sellner, H, Sirockin, F, Valeur, E, Erbel, P, Ramage, P, Gerhartz, B, Schubart, A, Flohr, S, Gradoux, N, Feifel, R, Vogg, B, Wiesmann, C, Maibaum, J, Eder, J, Sedrani, R, Harrison, R.A, Mogi, M, Jaffee, B.D, Adams, C.M. | 登録日 | 2019-10-25 | 公開日 | 2020-03-04 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Discovery of 4-((2S,4S)-4-Ethoxy-1-((5-methoxy-7-methyl-1H-indol-4-yl)methyl)piperidin-2-yl)benzoic Acid (LNP023), a Factor B Inhibitor Specifically Designed To Be Applicable to Treating a Diverse Array of Complement Mediated Diseases. J.Med.Chem., 63, 2020
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3LDX
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6T8A
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![BU of 6t8a by Molmil](/molmil-images/mine/6t8a) | Thrombin in complex with diphenyl ((4-carbamimidoylphenyl)((S)-1-((R)-3-cyclohexyl 2-((phenylmethyl)sulfonamido)propanoyl)pyrrolidine-2-carboxamido)methyl)phosphonate (MI-492) | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, Hirudin variant-2, ... | 著者 | Ngaha, S.A, Sandner, A, Huber, S, Heine, A, Steinmetzer, T, Pilgram, O. | 登録日 | 2019-10-24 | 公開日 | 2020-11-18 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.62 Å) | 主引用文献 | Thrombin in complex with diphenyl ((4-carbamimidoylphenyl)((S)-1-((R)-3-cyclohexyl-2-((phenylmethyl)sulfonamido)propanoyl)pyrrolidine-2-carboxamido)methyl)phosphonate (MI-492) to be published
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6T8U
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![BU of 6t8u by Molmil](/molmil-images/mine/6t8u) | Complement factor B in complex with 5-Bromo-3-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-7-methyl-1H-indol-4-amine | 分子名称: | 5-bromanyl-3-chloranyl-~{N}-(1~{H}-imidazol-2-yl)-7-methyl-1~{H}-indol-4-amine, Complement factor B, SULFATE ION | 著者 | Mainolfi, N, Ehara, T, Karki, R.G, Anderson, K, Mac Sweeney, A, Wiesmann, C, Adams, C, Liao, S.-M, Argikar, U.A, Jendza, K, Zhang, C, Powers, J, Klosowski, D.W, Crowley, M, Kawanami, T, Ding, J, April, M, Forster, C, Serrano-Wu, M, Capparelli, M, Ramqaj, R, Solovay, C, Cumin, F, Smith, T.M, Ferrara, L, Lee, W, Long, D, Prentiss, M, De Erkenez, A, Yang, L, Fang, L, Sellner, H, Sirockin, F, Valeur, E, Erbel, P, Ramage, P, Gerhartz, B, Schubart, A, Flohr, S, Gradoux, N, Feifel, R, Vogg, B, Maibaum, J, Eder, J, Sedrani, R, Harrison, R.A, Mogi, M, Jaffee, B.D, Adams, C.M. | 登録日 | 2019-10-25 | 公開日 | 2020-03-04 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (2.84 Å) | 主引用文献 | Discovery of 4-((2S,4S)-4-Ethoxy-1-((5-methoxy-7-methyl-1H-indol-4-yl)methyl)piperidin-2-yl)benzoic Acid (LNP023), a Factor B Inhibitor Specifically Designed To Be Applicable to Treating a Diverse Array of Complement Mediated Diseases. J.Med.Chem., 63, 2020
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6TKG
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![BU of 6tkg by Molmil](/molmil-images/mine/6tkg) | Tsetse thrombin inhibitor in complex with human alpha-thrombin - orthorhombic form at 12keV | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, Prothrombin, ... | 著者 | Calisto, B.M, Ripoll-Rozada, J, de Sanctis, D, Pereira, P.J.B. | 登録日 | 2019-11-28 | 公開日 | 2020-11-04 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.35 Å) | 主引用文献 | Sulfotyrosine-Mediated Recognition of Human Thrombin by a Tsetse Fly Anticoagulant Mimics Physiological Substrates. Cell Chem Biol, 28, 2021
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6TKJ
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![BU of 6tkj by Molmil](/molmil-images/mine/6tkj) | Tsetse thrombin inhibitor in complex with human alpha-thrombin - tetragonal form at 7keV | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Thrombin heavy chain, Thrombin light chain, ... | 著者 | Calisto, B.M, Ripoll-Rozada, J, de Sanctis, D, Pereira, P.J.B. | 登録日 | 2019-11-28 | 公開日 | 2020-11-04 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (2.81 Å) | 主引用文献 | Sulfotyrosine-Mediated Recognition of Human Thrombin by a Tsetse Fly Anticoagulant Mimics Physiological Substrates. Cell Chem Biol, 28, 2021
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6T57
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![BU of 6t57 by Molmil](/molmil-images/mine/6t57) | Thrombin in Complex with a D-Phe-Pro-N-amidinopiperidine Derivative | 分子名称: | (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(1-carbamimidoylpiperidin-4-yl)methyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | 著者 | Ngo, K, Abazi, N, Heine, A, Klebe, G. | 登録日 | 2019-10-15 | 公開日 | 2020-11-18 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.57 Å) | 主引用文献 | Thrombin in Complex with a D-Phe-Pro-N-amidinopiperidine Derivative To Be Published
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6T7P
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![BU of 6t7p by Molmil](/molmil-images/mine/6t7p) | human plasmakallikrein protease domain in complex with active site directed inhibitor | 分子名称: | (2~{S},4~{R})-1-[[(3~{S})-3-azanyl-2,3-dihydro-1-benzofuran-6-yl]carbonyl]-~{N}-(3-chlorophenyl)-4-phenyl-pyrrolidine-2-carboxamide, DIMETHYL SULFOXIDE, GLUTATHIONE, ... | 著者 | Renatus, M. | 登録日 | 2019-10-22 | 公開日 | 2020-07-08 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.416 Å) | 主引用文献 | Structure-Based Design and Preclinical Characterization of Selective and Orally Bioavailable Factor XIa Inhibitors: Demonstrating the Power of an Integrated S1 Protease Family Approach. J.Med.Chem., 63, 2020
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6TS5
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![BU of 6ts5 by Molmil](/molmil-images/mine/6ts5) | Coagulation factor XI protease domain in complex with active site inhibitor | 分子名称: | 2-[2-[3-[(3~{S})-3-azanyl-2,3-dihydro-1-benzofuran-5-yl]-5-propan-2-yl-phenyl]ethoxy]-3-methoxy-benzoic acid, Coagulation factor XI, DIMETHYL SULFOXIDE, ... | 著者 | Renatus, M, Schiering, N. | 登録日 | 2019-12-20 | 公開日 | 2020-07-08 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (1.29 Å) | 主引用文献 | Structure-Based Design and Preclinical Characterization of Selective and Orally Bioavailable Factor XIa Inhibitors: Demonstrating the Power of an Integrated S1 Protease Family Approach. J.Med.Chem., 63, 2020
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6T3M
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![BU of 6t3m by Molmil](/molmil-images/mine/6t3m) | Thrombin in Complex with a D-Phe-Pro-p-phenol derivative | 分子名称: | (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(4-hydroxyphenyl)methyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin variant-2, ... | 著者 | Ngo, K, Collins, C, Heine, A, Klebe, G. | 登録日 | 2019-10-11 | 公開日 | 2020-11-18 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.38 Å) | 主引用文献 | Thrombin in Complex with a D-Phe-Pro-p-phenol derivative To Be Published
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6T54
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![BU of 6t54 by Molmil](/molmil-images/mine/6t54) | Thrombin in Complex with a D-Phe-Pro-2-bromothiophene Derivative | 分子名称: | (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(5-bromanylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | 著者 | Ngo, K, Abazi, N, Heine, A, Klebe, G. | 登録日 | 2019-10-15 | 公開日 | 2020-11-18 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.57 Å) | 主引用文献 | Thrombin in Complex with a D-Phe-Pro-2-bromothiophene Derivative To Be Published
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6T8V
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![BU of 6t8v by Molmil](/molmil-images/mine/6t8v) | Complement factor B in complex with (S)-5,7-Dimethyl-4-((2-phenylpiperidin-1-yl)methyl)-1H-indole | 分子名称: | 4-[(2~{S})-1-[(5,7-dimethyl-1~{H}-indol-4-yl)methyl]piperidin-2-yl]benzoic acid, Complement factor B, SULFATE ION, ... | 著者 | Mainolfi, N, Ehara, T, Karki, R.G, Anderson, K, Mac Sweeney, A, Wiesmann, C, Adams, C, Mainolfi, N, Liao, S.-M, Argikar, U.A, Jendza, K, Zhang, C, Powers, J, Klosowski, D.W, Crowley, M, Kawanami, T, Ding, J, April, M, Forster, C, Serrano-Wu, M, Capparelli, M, Ramqaj, R, Solovay, C, Cumin, F, Smith, T.M, Ferrara, L, Lee, W, Long, D, Prentiss, M, De Erkenez, A, Yang, L, Fang, L, Sellner, H, Sirockin, F, Valeur, E, Erbel, P, Ramage, P, Gerhartz, B, Schubart, A, Flohr, S, Gradoux, N, Feifel, R, Vogg, B, Wiesmann, C, Maibaum, J, Eder, J, Sedrani, R, Harrison, R.A, Mogi, M, Jaffee, B.D, Adams, C.M. | 登録日 | 2019-10-25 | 公開日 | 2020-03-04 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (2.29 Å) | 主引用文献 | Discovery of 4-((2S,4S)-4-Ethoxy-1-((5-methoxy-7-methyl-1H-indol-4-yl)methyl)piperidin-2-yl)benzoic Acid (LNP023), a Factor B Inhibitor Specifically Designed To Be Applicable to Treating a Diverse Array of Complement Mediated Diseases. J.Med.Chem., 63, 2020
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6T52
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![BU of 6t52 by Molmil](/molmil-images/mine/6t52) | Thrombin in Complex with a D-Phe-Pro-imidazole derivative | 分子名称: | (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[2-(1~{H}-imidazol-4-yl)ethyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | 著者 | Ngo, K, Abazi, N, Heine, A, Klebe, G. | 登録日 | 2019-10-15 | 公開日 | 2020-11-18 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | 主引用文献 | Thrombin in Complex with a D-Phe-Pro-imidazole derivative To Be Published
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6T9T
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![BU of 6t9t by Molmil](/molmil-images/mine/6t9t) | Matriptase in complex with the synthetic inhibitor (S)-3-(3-(4-(3-(tert-butyl)ureido)piperidin-1-yl)-2-((3'-fluoro-4'-(hydroxymethyl)-[1,1'-biphenyl])-3-sulfonamido)-3-oxopropyl)benzimidamide (MI-1904) | 分子名称: | 1-~{tert}-butyl-3-[1-[(2~{S})-3-(3-carbamimidoylphenyl)-2-[[3-[3-fluoranyl-4-(hydroxymethyl)phenyl]phenyl]sulfonylamino ]propanoyl]piperidin-4-yl]urea, CHLORIDE ION, Suppressor of tumorigenicity 14 protein | 著者 | Mueller, J.M, Merkl, S, Keils, A, Pilgram, O, Steinmetzer, T. | 登録日 | 2019-10-28 | 公開日 | 2020-11-18 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.69 Å) | 主引用文献 | Improving the selectivity of 3-amidinophenylalanine-derived matriptase inhibitors Eur.J.Med.Chem., 2022
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6SKC
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![BU of 6skc by Molmil](/molmil-images/mine/6skc) | |
6T55
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![BU of 6t55 by Molmil](/molmil-images/mine/6t55) | Thrombin in Complex with Methylbenzylamine | 分子名称: | 1-(4-methylphenyl)methanamine, 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, ... | 著者 | Ngo, K, Abazi, N, Heine, A, Klebe, G. | 登録日 | 2019-10-15 | 公開日 | 2020-11-18 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.39 Å) | 主引用文献 | Thrombin in Complex with Methylbenzylamine To Be Published
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6T7H
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![BU of 6t7h by Molmil](/molmil-images/mine/6t7h) | Crystal structure of Thrombin in complex with macrocycle N14-PR4-A | 分子名称: | (14S,17R)-14-(3-carbamimidamidopropyl)-3-(furan-2-ylmethyl)-5,12,15-tris(oxidanylidene)-19-thia-3,6,13,16-tetrazatricyclo[19.4.0.0^{6,10}]pentacosa-1(25),7,9,21,23-pentaene-17-carboxamide, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | 著者 | Angelini, A, Kumar, M.G, Heinis, C, Cendron, L. | 登録日 | 2019-10-22 | 公開日 | 2020-09-30 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (2.32 Å) | 主引用文献 | Macrocycle synthesis strategy based on step-wise "adding and reacting" three components enables screening of large combinatorial libraries. Chem Sci, 11, 2020
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6T53
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![BU of 6t53 by Molmil](/molmil-images/mine/6t53) | Thrombin in Complex with a D-Phe-Pro-p-benzylamine derivative | 分子名称: | (2~{S})-~{N}-[[4-(aminomethyl)phenyl]methyl]-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | 著者 | Ngo, K, Abazi, N, Heine, A, Klebe, G. | 登録日 | 2019-10-15 | 公開日 | 2020-11-18 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.35 Å) | 主引用文献 | Thrombin in Complex with a D-Phe-Pro-p-benzylamine derivative To Be Published
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6TS7
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![BU of 6ts7 by Molmil](/molmil-images/mine/6ts7) | Coagulation factor XI protease domain in complex with active site inhibitor | 分子名称: | 2-[2-[[3-(1,2,3,4-tetrahydroisoquinolin-7-yl)phenyl]methoxy]phenyl]ethanoic acid, Coagulation factor XI | 著者 | Renatus, M, Schiering, N. | 登録日 | 2019-12-20 | 公開日 | 2020-07-08 | 最終更新日 | 2020-08-26 | 実験手法 | X-RAY DIFFRACTION (2.63 Å) | 主引用文献 | Structure-Based Design and Preclinical Characterization of Selective and Orally Bioavailable Factor XIa Inhibitors: Demonstrating the Power of an Integrated S1 Protease Family Approach. J.Med.Chem., 63, 2020
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3K9X
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![BU of 3k9x by Molmil](/molmil-images/mine/3k9x) | X-ray crystal structure of human fxa in complex with (S)-N-((2-METHYLBENZOFURAN-5-YLAMINO)(2-OXO-1-(2-OXO-2- (PYRROLIDIN-1-YL)ETHYL)AZEPAN-3- YLAMINO)METHYLENE)NICOTINAMIDE | 分子名称: | CALCIUM ION, GLYCEROL, N-{N'-(2-methyl-1-benzofuran-5-yl)-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl}pyridine-3-carboxamide, ... | 著者 | Klei, H.E, Kish, K, Ghosh, K, Rushith, A. | 登録日 | 2009-10-16 | 公開日 | 2009-12-15 | 最終更新日 | 2017-11-01 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Aroylguanidine-based factor Xa inhibitors: the discovery of BMS-344577 Bioorg.Med.Chem.Lett., 19, 2009
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6TKH
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![BU of 6tkh by Molmil](/molmil-images/mine/6tkh) | Tsetse thrombin inhibitor in complex with human alpha-thrombin - orthorhombic form at 7keV | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, SODIUM ION, ... | 著者 | Calisto, B.M, Ripoll-Rozada, J, de Sanctis, D, Pereira, P.J.B. | 登録日 | 2019-11-28 | 公開日 | 2020-11-04 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Sulfotyrosine-Mediated Recognition of Human Thrombin by a Tsetse Fly Anticoagulant Mimics Physiological Substrates. Cell Chem Biol, 28, 2021
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