4DTK
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![BU of 4dtk by Molmil](/molmil-images/mine/4dtk) | Novel and selective pan-PIM kinase inhibitor | 分子名称: | (5Z)-5-{2-[(3R)-3-aminopiperidin-1-yl]-3-(propan-2-yloxy)benzylidene}-1,3-thiazolidine-2,4-dione, 1,2-ETHANEDIOL, SULFATE ION, ... | 著者 | Ferguson, A.D. | 登録日 | 2012-02-21 | 公開日 | 2012-07-11 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (1.86 Å) | 主引用文献 | Discovery of novel benzylidene-1,3-thiazolidine-2,4-diones as potent and selective inhibitors of the PIM-1, PIM-2, and PIM-3 protein kinases. Bioorg.Med.Chem.Lett., 22, 2012
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1RKB
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![BU of 1rkb by Molmil](/molmil-images/mine/1rkb) | The structure of adrenal gland protein AD-004 | 分子名称: | LITHIUM ION, Protein AD-004, SULFATE ION | 著者 | Ren, H, Liang, Y, Bennett, M, Su, X.D. | 登録日 | 2003-11-21 | 公開日 | 2005-01-11 | 最終更新日 | 2024-03-13 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | The crystal structure of human adenylate kinase 6: An adenylate kinase localized to the cell nucleus Proc.Natl.Acad.Sci.Usa, 102, 2005
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1EKB
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![BU of 1ekb by Molmil](/molmil-images/mine/1ekb) | THE SERINE PROTEASE DOMAIN OF ENTEROPEPTIDASE BOUND TO INHIBITOR VAL-ASP-ASP-ASP-ASP-LYS-CHLOROMETHANE | 分子名称: | ENTEROPEPTIDASE, VAL-ASP-ASP-ASP-ASP-LYK PEPTIDE, ZINC ION | 著者 | Fuetterer, K, Lu, D, Sadler, J.E, Waksman, G. | 登録日 | 1999-05-02 | 公開日 | 1999-10-14 | 最終更新日 | 2023-08-02 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Crystal structure of enteropeptidase light chain complexed with an analog of the trypsinogen activation peptide. J.Mol.Biol., 292, 1999
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5ECE
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![BU of 5ece by Molmil](/molmil-images/mine/5ece) | Tankyrase 1 with Phthalazinone 1 | 分子名称: | 1,2-ETHANEDIOL, 2-[4-[3-[(4-oxidanylidene-3~{H}-phthalazin-1-yl)methyl]phenyl]carbonylpiperazin-1-yl]pyridine-3-carbonitrile, ACETATE ION, ... | 著者 | Kazmirski, S.L, Johannes, J, Read, J.A, Howard, T, Larsen, N.A, Ferguson, A.D. | 登録日 | 2015-10-20 | 公開日 | 2015-11-25 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Discovery of AZ0108, an orally bioavailable phthalazinone PARP inhibitor that blocks centrosome clustering. Bioorg.Med.Chem.Lett., 25, 2015
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5EBT
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![BU of 5ebt by Molmil](/molmil-images/mine/5ebt) | Tankyrase 1 with Phthalazinone 2 | 分子名称: | (R,R)-2,3-BUTANEDIOL, 4-[bis(fluoranyl)-[3-[[(6~{S})-6-methyl-3-(trifluoromethyl)-6,8-dihydro-5~{H}-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]carbonyl]phenyl]methyl]-2~{H}-phthalazin-1-one, Tankyrase-1, ... | 著者 | Kazmirski, S.L, Johannes, J. | 登録日 | 2015-10-19 | 公開日 | 2016-03-02 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (2.24 Å) | 主引用文献 | Discovery of AZ0108, an orally bioavailable phthalazinone PARP inhibitor that blocks centrosome clustering. Bioorg.Med.Chem.Lett., 25, 2015
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6P3P
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![BU of 6p3p by Molmil](/molmil-images/mine/6p3p) | Crystal structure of Mcl-1 in complex with compound 65 | 分子名称: | Induced myeloid leukemia cell differentiation protein Mcl-1, methyl N-(5-{[2-chloro-5-(trifluoromethyl)phenyl]sulfamoyl}-4-methylthiophene-2-carbonyl)-D-phenylalaninate | 著者 | Toms, A.V, Follows, B. | 登録日 | 2019-05-24 | 公開日 | 2019-07-03 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.61 Å) | 主引用文献 | Discovery of novel biaryl sulfonamide based Mcl-1 inhibitors. Bioorg.Med.Chem.Lett., 29, 2019
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3C7T
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![BU of 3c7t by Molmil](/molmil-images/mine/3c7t) | Crystal structure of the ecdysone phosphate phosphatase, EPPase, from Bombix mori in complex with tungstate | 分子名称: | CHLORIDE ION, Ecdysteroid-phosphate phosphatase, IODIDE ION, ... | 著者 | Chen, Y, Carpino, N, Nassar, N. | 登録日 | 2008-02-08 | 公開日 | 2009-03-24 | 最終更新日 | 2024-02-21 | 実験手法 | X-RAY DIFFRACTION (1.76 Å) | 主引用文献 | Structural and functional characterization of the c-terminal domain of the ecdysteroid phosphate phosphatase from Bombyx mori reveals a new enzymatic activity. Biochemistry, 47, 2008
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3D1M
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2YEX
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![BU of 2yex by Molmil](/molmil-images/mine/2yex) | Synthesis and evaluation of triazolones as checkpoint kinase 1 inhibitors | 分子名称: | 5-METHYL-8-(1H-PYRROL-2-YL)[1,2,4]TRIAZOLO[4,3-A]QUINOLIN-1(2H)-ONE, GLYCEROL, SERINE/THREONINE-PROTEIN KINASE CHK1, ... | 著者 | Read, J.A, Breed, J, Haye, H, McCall, E, Vallentine, A, White, A. | 登録日 | 2011-03-31 | 公開日 | 2012-03-14 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (1.3 Å) | 主引用文献 | Synthesis and Evaluation of Triazolones as Checkpoint Kinase 1 Inhibitors. Bioorg.Med.Chem.Lett., 22, 2012
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2YER
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![BU of 2yer by Molmil](/molmil-images/mine/2yer) | Synthesis and evaluation of triazolones as checkpoint kinase 1 inhibitors | 分子名称: | 1,2-ETHANEDIOL, 5-(HYDROXYMETHYL)-8-(1H-PYRROL-2-YL)-2H-[1,2,4]TRIAZOLO[4,3-A]QUINOLIN-1-ONE, SERINE/THREONINE-PROTEIN KINASE CHK1, ... | 著者 | Read, J.A, Breed, J, Haye, H, McCall, E, Vallentine, A, White, A, Otterbein, L. | 登録日 | 2011-03-30 | 公開日 | 2012-03-14 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (1.83 Å) | 主引用文献 | Synthesis and Evaluation of Triazolones as Checkpoint Kinase 1 Inhibitors. Bioorg.Med.Chem.Lett., 22, 2012
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6FBL
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6FS1
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![BU of 6fs1 by Molmil](/molmil-images/mine/6fs1) | MCL1 in complex with an indole acid ligand | 分子名称: | 1,2-ETHANEDIOL, 7-[3-[(1,5-dimethylpyrazol-3-yl)methylsulfanylmethyl]-1,5-dimethyl-pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1~{H}-indole-2-carboxylic acid, Induced myeloid leukemia cell differentiation protein Mcl-1 | 著者 | Kasmirski, S, Hargreaves, D. | 登録日 | 2018-02-18 | 公開日 | 2018-12-26 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | Discovery of Mcl-1-specific inhibitor AZD5991 and preclinical activity in multiple myeloma and acute myeloid leukemia. Nat Commun, 9, 2018
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5V9P
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![BU of 5v9p by Molmil](/molmil-images/mine/5v9p) | Crystal structure of pyrrolidine amide inhibitor [(3S)-3-(4-bromo-1H-pyrazol-1-yl)pyrrolidin-1-yl][3-(propan-2-yl)-1H-pyrazol-5-yl]methanone (compound 35) in complex with KDM5A | 分子名称: | Lysine-specific demethylase 5A, NICKEL (II) ION, SULFATE ION, ... | 著者 | Kiefer, J.R, Liang, J, Vinogradova, M. | 登録日 | 2017-03-23 | 公開日 | 2017-05-10 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (3 Å) | 主引用文献 | From a novel HTS hit to potent, selective, and orally bioavailable KDM5 inhibitors. Bioorg. Med. Chem. Lett., 27, 2017
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6UML
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![BU of 6uml by Molmil](/molmil-images/mine/6uml) | Structural Basis for Thalidomide Teratogenicity Revealed by the Cereblon-DDB1-SALL4-Pomalidomide Complex | 分子名称: | DNA damage-binding protein 1, Protein cereblon, S-Pomalidomide, ... | 著者 | Clayton, T.L, Matyskiela, M.E, Pagarigan, B.E, Tran, E.T, Chamberlain, P.P. | 登録日 | 2019-10-09 | 公開日 | 2020-04-15 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (3.58 Å) | 主引用文献 | Crystal structure of the SALL4-pomalidomide-cereblon-DDB1 complex. Nat.Struct.Mol.Biol., 27, 2020
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2IBB
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2IBG
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2KW0
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5OOG
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5OOH
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4O0Z
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4O10
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![BU of 4o10 by Molmil](/molmil-images/mine/4o10) | Structural and Biochemical Analyses of the Catalysis and Potency Impact of Inhibitor Phosphoribosylation by Human Nicotinamide Phosphoribosyltransferase | 分子名称: | 1,2-ETHANEDIOL, N-{4-[(3,5-difluorophenyl)sulfonyl]benzyl}indolizine-7-carboxamide, Nicotinamide phosphoribosyltransferase, ... | 著者 | Oh, A, Wang, W. | 登録日 | 2013-12-14 | 公開日 | 2014-06-18 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | 主引用文献 | Structural and biochemical analyses of the catalysis and potency impact of inhibitor phosphoribosylation by human nicotinamide phosphoribosyltransferase. Chembiochem, 15, 2014
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4O12
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4NLD
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![BU of 4nld by Molmil](/molmil-images/mine/4nld) | Crystal structure of the hepatitis C virus NS5B RNA-dependent RNA polymerase complex with BMS-791325 also known as (1aR,12bS)-8-cyclohexyl-n-(dimethylsulfamoyl)-11-methoxy-1a-{[(1R,5S)-3-methyl-3,8-diazabicyclo[3.2.1]oct-8-yl]carbonyl}-1,1a,2,12b-tetrahydrocyclopropa[d]indolo[2,1-a][2]benzazepine-5-carboxamide and 2-(4-fluorophenyl)-n-methyl-6-[(methylsulfonyl)amino]-5-(propan-2-yloxy)-1-benzofuran-3-carboxamide | 分子名称: | (1aR,12bS)-8-cyclohexyl-N-(dimethylsulfamoyl)-11-methoxy-1a-{[(1R,5S)-3-methyl-3,8-diazabicyclo[3.2.1]oct-8-yl]carbonyl}-1,1a,2,12b-tetrahydrocyclopropa[d]indolo[2,1-a][2]benzazepine-5-carboxamide, 2-(4-fluorophenyl)-N-methyl-6-[(methylsulfonyl)amino]-5-(propan-2-yloxy)-1-benzofuran-3-carboxamide, RNA-directed RNA polymerase, ... | 著者 | Sheriff, S. | 登録日 | 2013-11-14 | 公開日 | 2014-03-19 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (2.75 Å) | 主引用文献 | Discovery and Preclinical Characterization of the Cyclopropylindolobenzazepine BMS-791325, A Potent Allosteric Inhibitor of the Hepatitis C Virus NS5B Polymerase. J.Med.Chem., 57, 2014
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5MZI
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![BU of 5mzi by Molmil](/molmil-images/mine/5mzi) | Pseudomonas fluorescens kynurenine 3-monooxygenase (KMO) in complex with 3-(5-chloro-6-cyclopropoxy-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)propanoic acid | 分子名称: | 3-(5-chloro-6-cyclopropoxy-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)propanoic acid, CHLORIDE ION, FLAVIN-ADENINE DINUCLEOTIDE, ... | 著者 | Rowland, P. | 登録日 | 2017-01-31 | 公開日 | 2017-04-19 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (1.71 Å) | 主引用文献 | Development of a Series of Kynurenine 3-Monooxygenase Inhibitors Leading to a Clinical Candidate for the Treatment of Acute Pancreatitis. J. Med. Chem., 60, 2017
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5MZC
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