3E3U
 
 | | Crystal structure of Mycobacterium tuberculosis peptide deformylase in complex with inhibitor | | 分子名称: | N-[(2R)-2-{[(2S)-2-(1,3-benzoxazol-2-yl)pyrrolidin-1-yl]carbonyl}hexyl]-N-hydroxyformamide, NICKEL (II) ION, Peptide deformylase | | 著者 | Meng, W, Xu, M, Pan, S, Koehn, J. | | 登録日 | 2008-08-08 | | 公開日 | 2009-01-20 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (1.56 Å) | | 主引用文献 | Peptide deformylase inhibitors of Mycobacterium tuberculosis: synthesis, structural investigations, and biological results.
Bioorg.Med.Chem.Lett., 18, 2008
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3GGA
 | | HIV Protease inhibitors with pseudo-symmetric cores | | 分子名称: | V-1 protease, methyl [(1S,4S,5S,7S,10S)-4-benzyl-1,10-di-tert-butyl-5-hydroxy-2,9,12-trioxo-7-(4-pyridin-2-ylbenzyl)-13-oxa-3,8,11-triazatetradec-1-yl]carbamate | | 著者 | Stoll, V.S. | | 登録日 | 2009-02-27 | | 公開日 | 2009-05-26 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | 2-Pyridyl P1'-substituted symmetry-based human immunodeficiency virus
protease inhibitors (A-792611 and A-790742) with potential for convenient
dosing and reduced side effects.
J.Med.Chem., 52, 2009
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3GID
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3MHI
 | | Crystal structure of human carbonic anhydrase isozyme II with 4-{[(5-nitro-6-oxo-1,6-dihydro-4-pyrimidinyl)amino]methyl}benzenesulfonamide | | 分子名称: | 4-{[(5-nitro-6-oxo-1,6-dihydropyrimidin-4-yl)amino]methyl}benzenesulfonamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | | 著者 | Grazulis, S, Manakova, E, Golovenko, D. | | 登録日 | 2010-04-08 | | 公開日 | 2010-10-20 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | 4-[N-(Substituted 4-pyrimidinyl)amino]benzenesulfonamides as inhibitors of carbonic anhydrase isozymes I, II, VII, and XIII
Bioorg.Med.Chem., 18, 2010
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3MHO
 | | Crystal structure of human carbonic anhydrase isozyme II with 4-[N-(6-chloro-5-formyl-2-methylthiopyrimidin-4-yl)amino]benzenesulfonamide | | 分子名称: | 4-{[6-chloro-5-formyl-2-(methylsulfanyl)pyrimidin-4-yl]amino}benzenesulfonamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | | 著者 | Grazulis, S, Manakova, E, Golovenko, D, Sukackaite, R. | | 登録日 | 2010-04-08 | | 公開日 | 2010-10-20 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (1.15 Å) | | 主引用文献 | 4-[N-(Substituted 4-pyrimidinyl)amino]benzenesulfonamides as inhibitors of carbonic anhydrase isozymes I, II, VII, and XIII
Bioorg.Med.Chem., 18, 2010
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2H7J
 | | Crystal Structure of Cathepsin S in complex with a Nonpeptidic Inhibitor. | | 分子名称: | 2,5,8,11,14,17-HEXAOXANONADECAN-19-OL, Cathepsin S, N-[(1S)-1-{1-[(1R,3E)-1-ACETYLPENT-3-EN-1-YL]-1H-1,2,3-TRIAZOL-4-YL}-1,2-DIMETHYLPROPYL]BENZAMIDE | | 著者 | Patterson, A.W, Wood, W.J, Hornsby, M, Lesley, S, Spraggon, G, Ellman, J.A. | | 登録日 | 2006-06-02 | | 公開日 | 2006-10-24 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | Identification of selective, nonpeptidic nitrile inhibitors of cathepsin s using the substrate activity screening method.
J.Med.Chem., 49, 2006
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3G0X
 | | Human dihydroorotate dehydrogenase in complex with a leflunomide derivative inhibitor 5 | | 分子名称: | (2Z)-N-biphenyl-4-yl-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enamide, Dihydroorotate dehydrogenase, FLAVIN MONONUCLEOTIDE, ... | | 著者 | Davies, M, Heikkila, T, McConkey, G.A, Fishwick, C.W.G, Parsons, M.R, Johnson, A.P. | | 登録日 | 2009-01-29 | | 公開日 | 2009-06-09 | | 最終更新日 | 2024-03-20 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Structure-based design, synthesis, and characterization of inhibitors of human and Plasmodium falciparum dihydroorotate dehydrogenases
J.Med.Chem., 52, 2009
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3OHH
 | | Crystal structure of beta-site app-cleaving enzyme 1 (bace-wt) complex with bms-681889 aka n~1~-butyl-5-cyano- n~3~-((1s,2r)-1-(3,5-difluorobenzyl)-2-hydroxy-3-((3- methoxybenzyl)amino)propyl)-n~1~-methyl-1h-indole-1,3- dicarboxamide | | 分子名称: | Beta-secretase 1, GLYCEROL, N~1~-butyl-5-cyano-N~3~-{(1S,2R)-1-(3,5-difluorobenzyl)-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-N~1~-methyl-1H-indole-1,3-dicarboxamide, ... | | 著者 | Muckelbauer, J.K. | | 登録日 | 2010-08-17 | | 公開日 | 2011-04-06 | | 最終更新日 | 2017-11-08 | | 実験手法 | X-RAY DIFFRACTION (2.01 Å) | | 主引用文献 | Synthesis and SAR of indole-and 7-azaindole-1,3-dicarboxamide hydroxyethylamine inhibitors of BACE-1.
Bioorg.Med.Chem.Lett., 21, 2011
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3OHF
 | | Crystal structure of beta-site app-cleaving enzyme 1 (BACE-WT) complex with bms-655295 aka n~3~-((1s,2r)-1- benzyl-2-hydroxy-3-((3-methoxybenzyl)amino)propyl)-n~1~, n~1~-dibutyl-1h-indole-1,3-dicarboxamide | | 分子名称: | Beta-secretase 1, GLYCEROL, IODIDE ION, ... | | 著者 | Muckelbauer, J.K. | | 登録日 | 2010-08-17 | | 公開日 | 2011-04-06 | | 最終更新日 | 2017-03-01 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Synthesis and SAR of indole-and 7-azaindole-1,3-dicarboxamide hydroxyethylamine inhibitors of BACE-1.
Bioorg.Med.Chem.Lett., 21, 2011
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2OVV
 | | Crystal structure of the catalytic domain of rat phosphodiesterase 10A | | 分子名称: | 6,7-DIMETHOXY-4-[(3R)-3-(2-NAPHTHYLOXY)PYRROLIDIN-1-YL]QUINAZOLINE, MAGNESIUM ION, Phosphodiesterase-10A, ... | | 著者 | Pandit, J, Marr, E.S. | | 登録日 | 2007-02-15 | | 公開日 | 2007-03-06 | | 最終更新日 | 2011-07-13 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Discovery of a series of 6,7-dimethoxy-4-pyrrolidylquinazoline PDE10A inhibitors
J.Med.Chem., 50, 2007
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3F1Q
 | | Human dihydroorotate dehydrogenase in complex with a leflunomide derivative inhibitor 1 | | 分子名称: | (2Z)-N-biphenyl-4-yl-2-cyano-3-hydroxybut-2-enamide, ACETIC ACID, Dihydroorotate dehydrogenase, ... | | 著者 | Heikkila, T, Davies, M, McConkey, G.A, Fishwick, C.W.G, Parsons, M.R, Johnson, A.P. | | 登録日 | 2008-10-28 | | 公開日 | 2009-06-09 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Structure-based design, synthesis, and characterization of inhibitors of human and Plasmodium falciparum dihydroorotate dehydrogenases
J.Med.Chem., 52, 2009
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3OLF
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3G9E
 | | Aleglitaar. a new. potent, and balanced dual ppara/g agonist for the treatment of type II diabetes | | 分子名称: | (2S)-2-methoxy-3-{4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl}propanoic acid, Nuclear receptor coactivator 1, Peroxisome proliferator-activated receptor gamma | | 著者 | Ruf, A, Benz, J, Bernardeau, A, Binggeli, A, Blum, D, Boehringer, M, Grether, U, Hilpert, H, Kuhn, B, Maerki, H.P, Meyer, M, Puenterner, K, Raab, S, Schlatter, D, Gsell, B, Stihle, M, Mohr, P. | | 登録日 | 2009-02-13 | | 公開日 | 2009-06-02 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Aleglitazar, a new, potent, and balanced dual PPARalpha/gamma agonist for the treatment of type II diabetes.
Bioorg.Med.Chem.Lett., 19, 2009
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3PEQ
 | | PPARd complexed with a phenoxyacetic acid partial agonist | | 分子名称: | IODIDE ION, Peroxisome proliferator-activated receptor delta, [(4-{butyl[2-methyl-4'-(methylsulfanyl)biphenyl-3-yl]sulfamoyl}naphthalen-1-yl)oxy]acetic acid, ... | | 著者 | Lambert, M.H, Evans, K.A, Shearer, B.G, Wisnoski, D.D, Shi, D, Jin, J, Rivero, R.A, Sparks, S.M, Winegar, D.A, Billin, A.N, Britt, C, Way, J.M, Leesnitzer, L.M, Merrihew, R.V. | | 登録日 | 2010-10-27 | | 公開日 | 2011-10-12 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Phenoxyacetic acid PPARd partial agonists for the treatment of type 2 diabetes: synthesis, optimization, and in vivo efficacy
Bioorg.Med.Chem.Lett., 21, 2011
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3FJ6
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3Q2H
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3Q4J
 | | Structure of a small peptide ligand bound to E.coli DNA sliding clamp | | 分子名称: | DNA polymerase III subunit beta, peptide ligand | | 著者 | Wolff, P, Olieric, V, Briand, J.P, Chaloin, O, Dejaegere, A, Dumas, P, Ennifar, E, Guichard, G, Wagner, J, Burnouf, D. | | 登録日 | 2010-12-23 | | 公開日 | 2011-12-28 | | 最終更新日 | 2013-03-20 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Structure-based design of short peptide ligands binding onto the E. coli processivity ring.
J.Med.Chem., 54, 2011
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3Q4K
 | | Structure of a small peptide ligand bound to E.coli DNA sliding clamp | | 分子名称: | DNA polymerase III subunit beta, peptide ligand | | 著者 | Wolff, P, Olieric, V, Briand, J.P, Chaloin, O, Dejaegere, A, Dumas, P, Ennifar, E, Guichard, G, Wagner, J, Burnouf, D. | | 登録日 | 2010-12-23 | | 公開日 | 2011-12-28 | | 最終更新日 | 2013-03-20 | | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | | 主引用文献 | Structure-based design of short peptide ligands binding onto the E. coli processivity ring.
J.Med.Chem., 54, 2011
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2G0G
 | | Structure-based drug design of a novel family of PPAR partial agonists: virtual screening, x-ray crystallography and in vitro/in vivo biological activities | | 分子名称: | 3-FLUORO-N-[1-(4-FLUOROPHENYL)-3-(2-THIENYL)-1H-PYRAZOL-5-YL]BENZENESULFONAMIDE, Peroxisome proliferator-activated receptor gamma | | 著者 | Lu, I.L, Peng, Y.H, Huang, C.F, Lin, Y.T, Hsu, J.T.A, Wu, S.Y. | | 登録日 | 2006-02-13 | | 公開日 | 2006-05-16 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (2.54 Å) | | 主引用文献 | Structure-Based Drug Design of a Novel Family of PPARgamma Partial Agonists: Virtual Screening, X-ray Crystallography, and in Vitro/in Vivo Biological Activities
J.Med.Chem., 49, 2006
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3PL6
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4KNW
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4KKO
 | | Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 4-((4-methoxy-6-(2-morpholinoethoxy)-1,3,5-triazin-2-yl)amino)-2-((3-methylbut-2-en-1-yl)oxy)benzonitrile (JLJ513), a non-nucleoside inhibitor | | 分子名称: | 4-({4-methoxy-6-[2-(morpholin-4-yl)ethoxy]-1,3,5-triazin-2-yl}amino)-2-(3-methylbutoxy)benzonitrile, HIV-1 reverse transcriptase, p51 subunit, ... | | 著者 | Frey, K.M, Anderson, K.S. | | 登録日 | 2013-05-06 | | 公開日 | 2013-08-14 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (2.89 Å) | | 主引用文献 | Extension into the entrance channel of HIV-1 reverse transcriptase-Crystallography and enhanced solubility.
Bioorg.Med.Chem.Lett., 23, 2013
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4K5F
 | | Structure of neuronal nitric oxide synthase heme domain in complex with (S)-1,3-bis((2-amino-4-methylpyridin-6-yl)-methoxy)-butan-4-amine | | 分子名称: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-[({(2S)-1-amino-4-[(6-amino-4-methylpyridin-2-yl)methoxy]butan-2-yl}oxy)methyl]-4-methylpyridin-2-amine, ACETATE ION, ... | | 著者 | Li, H, Poulos, T.L. | | 登録日 | 2013-04-14 | | 公開日 | 2013-09-18 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Chiral linkers to improve selectivity of double-headed neuronal nitric oxide synthase inhibitors.
Bioorg.Med.Chem.Lett., 23, 2013
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2R2W
 | | Urokinase plasminogen activator B-chain-GPPE complex | | 分子名称: | 1-[4-(2-oxo-2-phenylethyl)phenyl]guanidine, Plasminogen activator, urokinase, ... | | 著者 | Zeslawska, E. | | 登録日 | 2007-08-28 | | 公開日 | 2007-10-23 | | 最終更新日 | 2021-10-20 | | 実験手法 | X-RAY DIFFRACTION (2.01 Å) | | 主引用文献 | Geometry of GPPE binding to picrate and to the urokinase type plasminogen activator.
Bioorg.Med.Chem.Lett., 17, 2007
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4KO0
 | | CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE (RT) IN COMPLEX WITH an anilinylpyrimidine derivative (JLJ-135) | | 分子名称: | 1,2-ETHANEDIOL, 4-[(4-methoxypyrimidin-2-yl)amino]-2-[(3-methylbut-2-en-1-yl)oxy]benzonitrile, HIV-1 reverse transcriptase, ... | | 著者 | Das, K, Bauman, J.D, Arnold, E. | | 登録日 | 2013-05-10 | | 公開日 | 2013-08-14 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | Extension into the entrance channel of HIV-1 reverse transcriptase-Crystallography and enhanced solubility.
Bioorg.Med.Chem.Lett., 23, 2013
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