3HKQ
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![BU of 3hkq by Molmil](/molmil-images/mine/3hkq) | Human carbonic anhydrase II in complex with 1-S-D-Galactopyranosylsulfonamide | 分子名称: | (1S)-1,5-anhydro-1-sulfamoyl-D-galactitol, Carbonic anhydrase 2, GLYCEROL, ... | 著者 | Paul, B, Poulsen, S.-A, Hofmann, A. | 登録日 | 2009-05-25 | 公開日 | 2009-10-13 | 最終更新日 | 2024-03-20 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | S-glycosyl primary sulfonamides--a new structural class for selective inhibition of cancer-associated carbonic anhydrases. J.Med.Chem., 52, 2009
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2Q1L
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![BU of 2q1l by Molmil](/molmil-images/mine/2q1l) | Design and Synthesis of Pyrrole-based, Hepatoselective HMG-CoA Reductase Inhibitors | 分子名称: | (3R,5R)-7-[5-(ANILINOCARBONYL)-3,4-BIS(4-FLUOROPHENYL)-1-ISOPROPYL-1H-PYRROL-2-YL]-3,5-DIHYDROXYHEPTANOIC ACID, 3-hydroxy-3-methylglutaryl-coenzyme A reductase | 著者 | Pavlovsky, A, Pfefferkorn, J.A, Harris, M.S, Finzel, B.C. | 登録日 | 2007-05-24 | 公開日 | 2007-07-17 | 最終更新日 | 2024-02-21 | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | 主引用文献 | Design and synthesis of hepatoselective, pyrrole-based HMG-CoA reductase inhibitors. Bioorg.Med.Chem.Lett., 17, 2007
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2UW9
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![BU of 2uw9 by Molmil](/molmil-images/mine/2uw9) | STRUCTURE OF PKB-BETA (AKT2) COMPLEXED WITH 4-(4-chloro-phenyl)-4-(4-(1H-pyrazol-4-yl)-phenyl)-piperidine | 分子名称: | 4-(4-CHLOROPHENYL)-4-[4-(1H-PYRAZOL-4-YL)PHENYL]PIPERIDINE, GLYCOGEN SYNTHASE KINASE-3 BETA, RAC-BETA SERINE/THREONINE-PROTEIN KINASE | 著者 | Davies, T.G, Saxty, G, Woodhead, S.J, Berdini, V, Verdonk, M.L, Wyatt, P.G, Boyle, R.G, Barford, D, Downham, R, Garrett, M.D, Carr, R.A. | 登録日 | 2007-03-19 | 公開日 | 2007-05-08 | 最終更新日 | 2011-07-13 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Identification of Inhibitors of Protein Kinase B Using Fragment-Based Lead Discovery. J.Med.Chem., 50, 2007
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5AAD
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![BU of 5aad by Molmil](/molmil-images/mine/5aad) | Aurora A kinase bound to an imidazopyridine inhibitor (7a) | 分子名称: | 7-(1-benzyl-1H-pyrazol-4-yl)-6-chloro-2-(1,3-dimethyl-1H-pyrazol-4-yl)-3H-imidazo[4,5-b]pyridine, AURORA KINASE A, SULFATE ION | 著者 | McIntyre, P.J, Kosmopoulou, M, Bayliss, R. | 登録日 | 2015-07-24 | 公開日 | 2015-09-02 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (3.1 Å) | 主引用文献 | 7-(Pyrazol-4-Yl)-3H-Imidazo[4,5-B]Pyridine-Based Derivatives for Kinase Inhibition: Co-Crystallisation Studies with Aurora-A Reveal Distinct Differences in the Orientation of the Pyrazole N1-Substituent. Bioorg.Med.Chem.Lett., 25, 2015
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3IWW
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2AUX
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![BU of 2aux by Molmil](/molmil-images/mine/2aux) | Cathepsin K complexed with a semicarbazone inhibitor | 分子名称: | (1R)-2-METHYL-1-(PHENYLMETHYL)PROPYL[(1S)-1-FORMYLPENTYL]CARBAMATE, Cathepsin K | 著者 | Adkison, K.K, Barrett, D.G, Deaton, D.N, Gampe, R.T, Hassell, A.M, Long, S.T, McFadyen, R.B, Miller, A.B, Miller, L.R, Shewchuk, L.M. | 登録日 | 2005-08-29 | 公開日 | 2006-08-08 | 最終更新日 | 2023-08-23 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | Semicarbazone-based inhibitors of cathepsin K, are they prodrugs for aldehyde inhibitors? Bioorg.Med.Chem.Lett., 16, 2006
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5AES
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![BU of 5aes by Molmil](/molmil-images/mine/5aes) | Crystal Structure of murine Chronophin (Pyridoxal Phosphate Phosphatase) in Complex with a PNP-derived Inhibitor | 分子名称: | GLYCEROL, MAGNESIUM ION, PYRIDOXAL PHOSPHATE PHOSPHATASE, ... | 著者 | Knobloch, G, Jabari, N, Koehn, M, Gohla, A, Schindelin, H. | 登録日 | 2015-01-09 | 公開日 | 2015-04-01 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (2.751 Å) | 主引用文献 | Synthesis of Hydrolysis-Resistant Pyridoxal 5'-Phosphate Analogs and Their Biochemical and X-Ray Crystallographic Characterization with the Pyridoxal Phosphatase Chronophin. Bioorg.Med.Chem., 23, 2015
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3DM6
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![BU of 3dm6 by Molmil](/molmil-images/mine/3dm6) | Beta-secretase 1 complexed with statine-based inhibitor | 分子名称: | 5-[[(2S)-2-[[(3R,4S)-5-(3,5-difluorophenoxy)-3-hydroxy-4-[[3-(methyl-methylsulfonyl-amino)-5-[[(1R)-1-phenylethyl]carbamoyl]phenyl]carbonylamino]pentanoyl]amino]-3-methyl-butanoyl]amino]benzene-1,3-dicarboxylic acid, Beta-secretase 1, ISOPROPYL ALCOHOL | 著者 | Lindberg, J, Borkakoti, N, Nystrom, S. | 登録日 | 2008-06-30 | 公開日 | 2008-12-16 | 最終更新日 | 2011-07-13 | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | 主引用文献 | Design, synthesis and SAR of potent statine-based BACE-1 inhibitors: exploration of P1 phenoxy and benzyloxy residues Bioorg.Med.Chem., 16, 2008
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2AUZ
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![BU of 2auz by Molmil](/molmil-images/mine/2auz) | Cathepsin K complexed with a semicarbazone inhibitor | 分子名称: | 1-(PHENYLMETHYL)CYCLOPENTYL[(1S)-1-FORMYLPENTYL]CARBAMATE, Cathepsin K, SULFATE ION | 著者 | Adkison, K.K, Barrett, D.G, Deaton, D.N, Gampe, R.T, Hassell, A.M, Long, S.T, McFadyen, R.B, Miller, A.B, Miller, L.R, Shewchuk, L.M. | 登録日 | 2005-08-29 | 公開日 | 2006-08-08 | 最終更新日 | 2023-08-23 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Semicarbazone-based inhibitors of cathepsin K, are they prodrugs for aldehyde inhibitors? Bioorg.Med.Chem.Lett., 16, 2006
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3FZ1
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![BU of 3fz1 by Molmil](/molmil-images/mine/3fz1) | Crystal structure of a benzthiophene inhibitor bound to human Cyclin-dependent Kinase-2 (CDK-2) | 分子名称: | (3R)-3-(aminomethyl)-9-methoxy-1,2,3,4-tetrahydro-5H-[1]benzothieno[3,2-e][1,4]diazepin-5-one, Cell division protein kinase 2 | 著者 | Kurumbail, R.G, Caspers, N. | 登録日 | 2009-01-23 | 公開日 | 2009-04-07 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Benzothiophene inhibitors of MK2. Part 2: improvements in kinase selectivity and cell potency. Bioorg.Med.Chem.Lett., 19, 2009
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2ATH
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![BU of 2ath by Molmil](/molmil-images/mine/2ath) | Crystal structure of the ligand binding domain of human PPAR-gamma im complex with an agonist | 分子名称: | 2-{5-[3-(7-PROPYL-3-TRIFLUOROMETHYLBENZO[D]ISOXAZOL-6-YLOXY)PROPOXY]INDOL-1-YL}ETHANOIC ACID, Peroxisome proliferator activated receptor gamma | 著者 | Mahindroo, N, Huang, C.-F, Wu, S.-Y, Hsieh, H.-P. | 登録日 | 2005-08-25 | 公開日 | 2006-08-25 | 最終更新日 | 2024-03-13 | 実験手法 | X-RAY DIFFRACTION (2.28 Å) | 主引用文献 | Novel indole-based peroxisome proliferator-activated receptor agonists: design, SAR, structural biology, and biological activities J.Med.Chem., 48, 2005
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1HPS
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![BU of 1hps by Molmil](/molmil-images/mine/1hps) | RATIONAL DESIGN, SYNTHESIS AND CRYSTALLOGRAPHIC ANALYSIS OF A HYDROXYETHYLENE-BASED HIV-1 PROTEASE INHIBITOR CONTAINING A HETEROCYCLIC P1'-P2' AMIDE BOND ISOSTERE | 分子名称: | 2-[(1R,3S,4S)-1-BENZYL-4-[N-(BENZYLOXYCARBONYL)-L-VALYL]AMINO-3-PHENYLPENTYL]-4(5)-(2-METHYLPROPIONYL)IMIDAZOLE, HIV-1 PROTEASE | 著者 | Abdel-Meguid, S, Zhao, B. | 登録日 | 1994-05-24 | 公開日 | 1994-08-31 | 最終更新日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Rational design, synthesis, and crystallographic analysis of a hydroxyethylene-based HIV-1 protease inhibitor containing a heterocyclic P1'--P2' amide bond isostere. J.Med.Chem., 37, 1994
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3EID
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![BU of 3eid by Molmil](/molmil-images/mine/3eid) | CDK2/CyclinA complexed with a pyrazolopyridazine inhibitor | 分子名称: | (2S)-1-(dimethylamino)-3-(4-{[4-(6-morpholin-4-ylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-yl]amino}phenoxy)propan-2-ol, Cell division protein kinase 2, Cyclin-A2 | 著者 | Steven, K, Reno, M, Alberti, J, Price, D, Kane-Carson, L, Knick, V, Shewchuk, L, Hassell, A, Veal, J, Peel, M. | 登録日 | 2008-09-15 | 公開日 | 2008-10-21 | 最終更新日 | 2023-08-30 | 実験手法 | X-RAY DIFFRACTION (3.15 Å) | 主引用文献 | Synthesis and evaluation of pyrazolo[1,5-b]pyridazines as selective cyclin dependent kinase inhibitors. Bioorg.Med.Chem.Lett., 18, 2008
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2CJI
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![BU of 2cji by Molmil](/molmil-images/mine/2cji) | Crystal structure of a Human Factor Xa inhibitor complex | 分子名称: | 6-CHLORO-N-{(3S)-1-[(1S)-1-METHYL-2-(4-MORPHOLINYL)-2-OXO ETHYL]-2-OXO-3-PYRROLIDINYL}-2-NAPHTHALENESULFONAMIDE, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION, ... | 著者 | Watson, N.S, Campbell, M, Chan, C, Convery, M.A, Hamblin, J.N, Kelly, H.A, King, N.P, Mason, A.M, Mitchell, C, Patel, V.K, Senger, S, Shah, G.P, Weston, H.E, Whitworth, C, Young, R.J. | 登録日 | 2006-04-03 | 公開日 | 2006-05-17 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Design and Synthesis of Orally Active Pyrrolidin-2-One-Based Factor Xa Inhibitors Bioorg.Med.Chem.Lett., 16, 2006
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2Q6C
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![BU of 2q6c by Molmil](/molmil-images/mine/2q6c) | Design and synthesis of novel, conformationally restricted HMG-COA reductase inhibitors | 分子名称: | (3R,5R)-7-[1-(4-FLUOROPHENYL)-3-ISOPROPYL-4-OXO-5-PHENYL-4,5-DIHYDRO-3H-PYRROLO[2,3-C]QUINOLIN-2-YL]-3,5-DIHYDROXYHEPTANOIC ACID, 3-hydroxy-3-methylglutaryl-coenzyme A reductase, SULFATE ION | 著者 | Pavlovsky, A, Pfefferkorn, J.A, Harris, M.S, Finzel, B.C. | 登録日 | 2007-06-04 | 公開日 | 2007-07-17 | 最終更新日 | 2024-02-21 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Design and synthesis of novel, conformationally restricted HMG-CoA reductase inhibitors. Bioorg.Med.Chem.Lett., 17, 2007
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3WZU
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![BU of 3wzu by Molmil](/molmil-images/mine/3wzu) | THE STRUCTURE OF MAP2K7 IN COMPLEX WITH 5Z-7-oxozeaenol | 分子名称: | (3S,5Z,8S,9S,11E)-8,9,16-trihydroxy-14-methoxy-3-methyl-3,4,9,10-tetrahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione, Dual specificity mitogen-activated protein kinase kinase 7 | 著者 | Sogabe, Y, Hashimoto, Y, Matsumoto, T, Kinoshita, T. | 登録日 | 2014-10-07 | 公開日 | 2015-01-14 | 最終更新日 | 2023-11-08 | 実験手法 | X-RAY DIFFRACTION (3.01 Å) | 主引用文献 | 5Z-7-Oxozeaenol covalently binds to MAP2K7 at Cys218 in an unprecedented manner. Bioorg.Med.Chem.Lett., 25, 2015
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4AW5
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![BU of 4aw5 by Molmil](/molmil-images/mine/4aw5) | Complex of the EphB4 kinase domain with an oxindole inhibitor | 分子名称: | (3Z)-5-[(1-ethylpiperidin-4-yl)amino]-3-[(5-methoxy-1H-benzimidazol-2-yl)(phenyl)methylidene]-1,3-dihydro-2H-indol-2-one, EPHRIN TYPE-B RECEPTOR 4 | 著者 | Till, J.H, Stout, T.J. | 登録日 | 2012-05-31 | 公開日 | 2012-08-01 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (2.33 Å) | 主引用文献 | The Design, Synthesis, and Biological Evaluation of Potent Receptor Tyrosine Kinase Inhibitors. Bioorg.Med.Chem.Lett., 22, 2012
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3SRR
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3SQY
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3SR5
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3SRW
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2P33
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![BU of 2p33 by Molmil](/molmil-images/mine/2p33) | Synthesis and SAR of Aminopyrimidines as Novel c-Jun N-Terminal Kinase (JNK) Inhibitors | 分子名称: | 4-{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino}-N-ethylpiperidine-1-carboxamide, c-Jun N-terminal kinase 3 | 著者 | Ceska, T.A, Platt, A, Fortunato, M, Dickson, K.M, Sharpe, A. | 登録日 | 2007-03-08 | 公開日 | 2007-06-19 | 最終更新日 | 2023-08-30 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | Synthesis and SAR of aminopyrimidines as novel c-Jun N-terminal kinase (JNK) inhibitors Bioorg.Med.Chem.Lett., 17, 2007
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2QGE
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2QGB
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![BU of 2qgb by Molmil](/molmil-images/mine/2qgb) | Human transthyretin (TTR) in Apo-form | 分子名称: | Transthyretin | 著者 | Connelly, S, Wilson, I.A. | 登録日 | 2007-06-28 | 公開日 | 2008-02-05 | 最終更新日 | 2023-08-30 | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | 主引用文献 | Biochemical and structural evaluation of highly selective 2-arylbenzoxazole-based transthyretin amyloidogenesis inhibitors. J.Med.Chem., 51, 2008
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2F1G
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![BU of 2f1g by Molmil](/molmil-images/mine/2f1g) | Cathepsin S in complex with non-covalent 2-(Benzoxazol-2-ylamino)-acetamide | 分子名称: | Cathepsin S, GLYCEROL, N~2~-1,3-BENZOXAZOL-2-YL-3-CYCLOHEXYL-N-{2-[(4-METHOXYPHENYL)AMINO]ETHYL}-L-ALANINAMIDE | 著者 | Spraggon, G, Hornsby, M, Lesley, S.A, Tully, D.C, Harris, J.L, Karenewsky, D.S, Kulathila, R, Clark, K. | 登録日 | 2005-11-14 | 公開日 | 2006-04-04 | 最終更新日 | 2011-07-13 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Synthesis and evaluation of arylaminoethyl amides as noncovalent inhibitors of cathepsin S. Part 3: Heterocyclic P3. Bioorg.Med.Chem.Lett., 16, 2006
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