7NTQ
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![BU of 7ntq by Molmil](/molmil-images/mine/7ntq) | Crystal structure of the SARS-CoV-2 Main Protease complexed with N-(pyridin-3-ylmethyl)thioformamide | 分子名称: | 3C-like proteinase, DIMETHYL SULFOXIDE, FORMIC ACID, ... | 著者 | Dupre, E, Villeret, V, Hanoulle, X. | 登録日 | 2021-03-10 | 公開日 | 2022-03-02 | 最終更新日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (1.495 Å) | 主引用文献 | Novel dithiocarbamates selectively inhibit 3CL protease of SARS-CoV-2 and other coronaviruses. Eur.J.Med.Chem., 250, 2023
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4Q4O
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![BU of 4q4o by Molmil](/molmil-images/mine/4q4o) | tRNA-Guanine Transglycosylase (TGT) in Complex with 6-Amino-2-{[2-(piperidin-1-yl)ethyl]amino}-1H,7H,8H-imidazo[4,5-g]quinazolin-8-one | 分子名称: | 6-amino-2-{[2-(piperidin-1-yl)ethyl]amino}-3,5-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | 著者 | Neeb, M, Heine, A, Klebe, G. | 登録日 | 2014-04-15 | 公開日 | 2014-07-09 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.35 Å) | 主引用文献 | Beyond Affinity: Enthalpy-Entropy Factorization Unravels Complexity of a Flat Structure-Activity Relationship for Inhibition of a tRNA-Modifying Enzyme. J.Med.Chem., 57, 2014
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2GFS
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![BU of 2gfs by Molmil](/molmil-images/mine/2gfs) | P38 Kinase Crystal Structure in complex with RO3201195 | 分子名称: | Mitogen-Activated Protein Kinase 14, [5-AMINO-1-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL](3-{[(2R)-2,3-DIHYDROXYPROPYL]OXY}PHENYL)METHANONE | 著者 | Harris, S.F, Bertrand, J, Villasenor, A. | 登録日 | 2006-03-23 | 公開日 | 2006-04-18 | 最終更新日 | 2024-02-14 | 実験手法 | X-RAY DIFFRACTION (1.752 Å) | 主引用文献 | Discovery of S-[5-Amino-1-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-(2,3-dihydroxypropoxy)phenyl]-methanone (RO3201195), and Orally Bioavailable and Highly Selective Inhibitor of p38 Map Kinase J.Med.Chem., 49, 2006
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4X7H
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![BU of 4x7h by Molmil](/molmil-images/mine/4x7h) | Co-crystal Structure of PERK bound to N-{5-[(6,7-dimethoxyquinolin-4-yl)oxy]pyridin-2-yl}-1-methyl-3-oxo-2-phenyl-5-(pyridin-4-yl)-2,3-dihydro-1H-pyrazole-4-carboxamide inhibitor | 分子名称: | Eukaryotic translation initiation factor 2-alpha kinase 3,Eukaryotic translation initiation factor 2-alpha kinase 3, N-{5-[(6,7-dimethoxyquinolin-4-yl)oxy]pyridin-2-yl}-1-methyl-3-oxo-2-phenyl-5-(pyridin-4-yl)-2,3-dihydro-1H-pyrazole-4-carboxamide, SULFATE ION | 著者 | Shaffer, P.L, Bellon, S.F, Long, A.M, Chen, H. | 登録日 | 2014-12-09 | 公開日 | 2015-02-04 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Discovery of 1H-Pyrazol-3(2H)-ones as Potent and Selective Inhibitors of Protein Kinase R-like Endoplasmic Reticulum Kinase (PERK). J.Med.Chem., 58, 2015
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4X7L
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![BU of 4x7l by Molmil](/molmil-images/mine/4x7l) | Co-crystal Structure of PERK bound to 4-{2-amino-4-methyl-3-[2-(methylamino)-1,3-benzothiazol-6-yl]benzoyl}-1-methyl-2,5-diphenyl-1,2-dihydro-3H-pyrazol-3-one inhibitor | 分子名称: | 4-{2-amino-4-methyl-3-[2-(methylamino)-1,3-benzothiazol-6-yl]benzoyl}-1-methyl-2,5-diphenyl-1,2-dihydro-3H-pyrazol-3-one, Eukaryotic translation initiation factor 2-alpha kinase 3,Eukaryotic translation initiation factor 2-alpha kinase 3, GLYCEROL, ... | 著者 | Shaffer, P.L, Long, A.M, Chen, H. | 登録日 | 2014-12-09 | 公開日 | 2015-01-28 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Discovery of 1H-Pyrazol-3(2H)-ones as Potent and Selective Inhibitors of Protein Kinase R-like Endoplasmic Reticulum Kinase (PERK). J.Med.Chem., 58, 2015
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8CZ9
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7OPS
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![BU of 7ops by Molmil](/molmil-images/mine/7ops) | Crystal structure of haspin in complex with ZW282 (compound 2a) | 分子名称: | 2-methylsulfanyl-10-nitro-pyrido[3,4-g]quinazoline, GLYCEROL, Serine/threonine-protein kinase haspin | 著者 | Chaikuad, A, Anizon, F, Knapp, S, Structural Genomics Consortium (SGC) | 登録日 | 2021-06-01 | 公開日 | 2021-07-21 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.38 Å) | 主引用文献 | Synthesis and biological evaluation of Haspin inhibitors: Kinase inhibitory potency and cellular activity. Eur.J.Med.Chem., 236, 2022
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6ZWR
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![BU of 6zwr by Molmil](/molmil-images/mine/6zwr) | p38a bound with SR92 | 分子名称: | 1,2-ETHANEDIOL, 5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-oxidanylidene-1-(pyridin-4-ylmethylamino)butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide, Mitogen-activated protein kinase 14 | 著者 | Schroeder, M, Roehm, S, Knapp, S, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Structural Genomics Consortium (SGC) | 登録日 | 2020-07-28 | 公開日 | 2020-08-12 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Selective targeting of the alpha C and DFG-out pocket in p38 MAPK. Eur.J.Med.Chem., 208, 2020
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6PRT
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2C2Z
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![BU of 2c2z by Molmil](/molmil-images/mine/2c2z) | Crystal structure of caspase-8 in complex with aza-peptide Michael acceptor inhibitor | 分子名称: | AZA-PEPTIDE INHIBITOR (5S, 8R, 11S)-8-(2-CARBOXYETHYL) -14-[4-(3,4-DIHYDROQUINOLIN-1(2H)-YL)-4-OXOBUTANOYL] -11-[(1R)-1-HYDROXYETHYL]-5-(2-METHYLPROPYL)-3,6,9,12-TETRAOXO -1-PHENYL-2-OXA-4,7,10,13,14-PENTAAZAHEXADECAN-16-OIC ACID, ... | 著者 | Ganesan, R, Jelakovic, S, Ekici, O.D, Li, Z.Z, James, K.E, Asgian, J.L, Campbell, A.J, Mikolajczyk, J, Salvesen, G.S, Powers, J.C, Gruetter, M.G. | 登録日 | 2005-10-02 | 公開日 | 2006-09-20 | 最終更新日 | 2017-02-08 | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | 主引用文献 | Design, Synthesis, and Evaluation of Aza-Peptide Michael Acceptors as Selective and Potent Inhibitors of Caspases-2, -3, -6, -7, -8, -9, and - 10. J.Med.Chem., 49, 2006
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3WV1
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![BU of 3wv1 by Molmil](/molmil-images/mine/3wv1) | Crystal structure of the catalytic domain of MMP-13 complexed with 4-(2-((6-fluoro-2-((3-methoxybenzyl)carbamoyl)-4-oxo-3,4-dihydroquinazolin-5-yl)oxy)ethyl)benzoic acid | 分子名称: | 4-[2-({6-fluoro-2-[(3-methoxybenzyl)carbamoyl]-4-oxo-3,4-dihydroquinazolin-5-yl}oxy)ethyl]benzoic acid, CALCIUM ION, Collagenase 3, ... | 著者 | Oki, H, Tanaka, Y. | 登録日 | 2014-05-12 | 公開日 | 2015-05-20 | 最終更新日 | 2024-03-20 | 実験手法 | X-RAY DIFFRACTION (1.98 Å) | 主引用文献 | Discovery of novel, highly potent, and selective quinazoline-2-carboxamide-based matrix metalloproteinase (MMP)-13 inhibitors without a zinc binding group using a structure-based design approach J.Med.Chem., 57, 2014
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4PUK
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![BU of 4puk by Molmil](/molmil-images/mine/4puk) | tRNA-Guanine Transglycosylase (TGT) in Complex with 6-Amino-2-(methylamino)-1H,7H,8H-imidazo[4,5-g]quinazolin-8-one | 分子名称: | 6-amino-2-(methylamino)-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | 著者 | Neeb, M, Heine, A, Klebe, G. | 登録日 | 2014-03-13 | 公開日 | 2014-07-16 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.49 Å) | 主引用文献 | Chasing Protons: How Isothermal Titration Calorimetry, Mutagenesis, and pKa Calculations Trace the Locus of Charge in Ligand Binding to a tRNA-Binding Enzyme. J.Med.Chem., 57, 2014
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6PRB
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![BU of 6prb by Molmil](/molmil-images/mine/6prb) | S. aureus dihydrofolate reductase co-crystallized with cyclopropyl-dimethyoxydihydropthalazine inhibitor and NADP(H) | 分子名称: | (2E)-1-[(1R)-1-cyclopropyl-6,7-dimethoxyphthalazin-2(1H)-yl]-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}prop-2-en-1-one, (2E)-1-[(1S)-1-cyclopropyl-6,7-dimethoxy-3,4-dihydrophthalazin-2(1H)-yl]-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}prop-2-en-1-one, Dihydrofolate reductase, ... | 著者 | Bourne, C.R, Thomas, L.M. | 登録日 | 2019-07-10 | 公開日 | 2020-06-17 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Inhibitor design to target a unique feature in the folate pocket of Staphylococcus aureus dihydrofolate reductase. Eur.J.Med.Chem., 200, 2020
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2BGD
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![BU of 2bgd by Molmil](/molmil-images/mine/2bgd) | Structure-based design of Protein Tyrosine Phosphatase-1B Inhibitors | 分子名称: | 5-(4-METHOXYBIPHENYL-3-YL)-1,2,5-THIADIAZOLIDIN-3-ONE 1,1-DIOXIDE, CHLORIDE ION, PHOSPHATE ION, ... | 著者 | Black, E, Breed, J, Breeze, A.L, Embrey, K, Garcia, R, Gero, T.W, Godfrey, L, Kenny, P.W, Morley, A.D, Minshull, C.A, Pannifer, A.D, Read, J, Rees, A, Russell, D.J, Toader, D, Tucker, J. | 登録日 | 2004-12-21 | 公開日 | 2005-05-04 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | Structure-Based Design of Protein Tyrosine Phosphatase-1B Inhibitors Bioorg.Med.Chem.Lett., 15, 2005
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6PRD
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![BU of 6prd by Molmil](/molmil-images/mine/6prd) | S. aureus dihydrofolate reductase co-crystallized with para-methoxyphenyl-dimethyoxydihydropthalazine inhibitor and NADP(H) | 分子名称: | 3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydrophthalazin-2(1H)-yl]propan-1-one, Dihydrofolate reductase, GLYCEROL, ... | 著者 | Bourne, C.R, Thomas, L.M. | 登録日 | 2019-07-10 | 公開日 | 2020-06-17 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (2.01 Å) | 主引用文献 | Inhibitor design to target a unique feature in the folate pocket of Staphylococcus aureus dihydrofolate reductase. Eur.J.Med.Chem., 200, 2020
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6PR6
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![BU of 6pr6 by Molmil](/molmil-images/mine/6pr6) | S. aureus dihydrofolate reductase co-crystallized with para-tolyl-dihydropthalazine inhibitor and NADP(H) | 分子名称: | (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-(4-methylphenyl)phthalazin-2(1H)-yl]prop-2-en-1-one, Dihydrofolate reductase, GLYCEROL, ... | 著者 | Bourne, C.R, Thomas, L.M. | 登録日 | 2019-07-10 | 公開日 | 2020-06-17 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (2.01 Å) | 主引用文献 | Inhibitor design to target a unique feature in the folate pocket of Staphylococcus aureus dihydrofolate reductase. Eur.J.Med.Chem., 200, 2020
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6PR7
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![BU of 6pr7 by Molmil](/molmil-images/mine/6pr7) | S. aureus dihydrofolate reductase co-crystallized with benzyl-dihydropthalazine inhibitor and NADP(H) | 分子名称: | (2E)-1-[(1S)-1-benzylphthalazin-2(1H)-yl]-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}prop-2-en-1-one, Dihydrofolate reductase, GLYCEROL, ... | 著者 | Bourne, C.R, Thomas, L.M. | 登録日 | 2019-07-10 | 公開日 | 2020-06-17 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (2.01 Å) | 主引用文献 | Inhibitor design to target a unique feature in the folate pocket of Staphylococcus aureus dihydrofolate reductase. Eur.J.Med.Chem., 200, 2020
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6PR9
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![BU of 6pr9 by Molmil](/molmil-images/mine/6pr9) | S. aureus dihydrofolate reductase co-crystallized with 1-ethylpropyl-dihydropthalazine inhibitor and NADP(H) | 分子名称: | (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-(pentan-3-yl)-3,4-dihydrophthalazin-2(1H)-yl]prop-2-en-1-one, Dihydrofolate reductase, GLYCEROL, ... | 著者 | Bourne, C.R, Thomas, L.M. | 登録日 | 2019-07-10 | 公開日 | 2020-06-17 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (2.01 Å) | 主引用文献 | Inhibitor design to target a unique feature in the folate pocket of Staphylococcus aureus dihydrofolate reductase. Eur.J.Med.Chem., 200, 2020
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6PR8
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![BU of 6pr8 by Molmil](/molmil-images/mine/6pr8) | S. aureus dihydrofoate reductase co-crystallized with 3,5-dimethylphenyl-dihydropthalazine inhibitor and NADP(H) | 分子名称: | (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-(3,5-dimethylphenyl)phthalazin-2(1H)-yl]prop-2-en-1-one, Dihydrofolate reductase, GLYCEROL, ... | 著者 | Bourne, C.R, Thomas, L.M. | 登録日 | 2019-07-10 | 公開日 | 2020-06-17 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (2.01 Å) | 主引用文献 | Inhibitor design to target a unique feature in the folate pocket of Staphylococcus aureus dihydrofolate reductase. Eur.J.Med.Chem., 200, 2020
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6PRA
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4R7M
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4EY6
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![BU of 4ey6 by Molmil](/molmil-images/mine/4ey6) | Crystal Structure of Recombinant Human Acetylcholinesterase in Complex with (-)-galantamine | 分子名称: | (-)-GALANTHAMINE, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | 著者 | Cheung, J, Rudolph, M, Burshteyn, F, Cassidy, M, Gary, E, Love, J, Height, J, Franklin, M. | 登録日 | 2012-05-01 | 公開日 | 2012-10-17 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (2.3983 Å) | 主引用文献 | Structures of human acetylcholinesterase in complex with pharmacologically important ligands. J.Med.Chem., 55, 2012
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6PS9
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![BU of 6ps9 by Molmil](/molmil-images/mine/6ps9) | Crystal structure of BRD4 bromodomain 1 with N-methylpyrrolidin-2-one (NMP) derivative 17 (5-{2-[(3R)-1-methyl-5-oxopyrrolidin-3-yl]ethyl}-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-1-one) | 分子名称: | 5-{2-[(3R)-1-methyl-5-oxopyrrolidin-3-yl]ethyl}-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-1-one, Bromodomain-containing protein 4 | 著者 | Ilyichova, O.V, Scanlon, M.J. | 登録日 | 2019-07-12 | 公開日 | 2019-11-27 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.21 Å) | 主引用文献 | Synthesis and elaboration of N-methylpyrrolidone as an acetamide fragment substitute in bromodomain inhibition. Bioorg.Med.Chem., 27, 2019
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6PSB
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![BU of 6psb by Molmil](/molmil-images/mine/6psb) | Crystal structure of BRD4 bromodomain 1 with N-methylpyrrolidin-2-one (NMP) derivative 18 (5-{[(3R)-1-methyl-5-oxopyrrolidin-3-yl]methyl}-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-1-one) | 分子名称: | 5-{[(3R)-1-methyl-5-oxopyrrolidin-3-yl]methyl}-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-1-one, Bromodomain-containing protein 4 | 著者 | Ilyichova, O.V, Scanlon, M.J. | 登録日 | 2019-07-12 | 公開日 | 2019-11-27 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.59 Å) | 主引用文献 | Synthesis and elaboration of N-methylpyrrolidone as an acetamide fragment substitute in bromodomain inhibition. Bioorg.Med.Chem., 27, 2019
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4R5V
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![BU of 4r5v by Molmil](/molmil-images/mine/4r5v) | |