8DKZ
 
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8DJJ
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8DI3
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8DKK
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8DK8
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8DKH
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8DKJ
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8DKL
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6DSS
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6BR3
 | | Structure of RORgt in complex with a novel inverse agonist TAK-828. | | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, Nuclear receptor ROR-gamma, {cis-3-[(5R)-5-[(7-fluoro-1,1-dimethyl-1H-inden-5-yl)carbamoyl]-2-methoxy-7,8-dihydro-1,6-naphthyridine-6(5H)-carbonyl]cyclobutyl}acetic acid | | 著者 | Skene, R.J, Hoffman, I. | | 登録日 | 2017-11-29 | | 公開日 | 2018-03-21 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (3 Å) | | 主引用文献 | Discovery of [ cis-3-({(5 R)-5-[(7-Fluoro-1,1-dimethyl-2,3-dihydro-1 H-inden-5-yl)carbamoyl]-2-methoxy-7,8-dihydro-1,6-naphthyridin-6(5 H)-yl}carbonyl)cyclobutyl]acetic Acid (TAK-828F) as a Potent, Selective, and Orally Available Novel Retinoic Acid Receptor-Related Orphan Receptor gamma t Inverse Agonist.
J. Med. Chem., 61, 2018
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6BR2
 | | Structure of RORgt in complex with a novel isoquinoline inverse agonist. | | 分子名称: | (1R)-N-(4-tert-butyl-3-fluorophenyl)-6-methoxy-2-[(3-oxo-2,3-dihydro-1,2-oxazol-5-yl)acetyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide, (4S)-2-METHYL-2,4-PENTANEDIOL, Nuclear receptor ROR-gamma | | 著者 | Skene, R.J, Hoffman, I. | | 登録日 | 2017-11-29 | | 公開日 | 2018-03-21 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (3.18 Å) | | 主引用文献 | Discovery of [ cis-3-({(5 R)-5-[(7-Fluoro-1,1-dimethyl-2,3-dihydro-1 H-inden-5-yl)carbamoyl]-2-methoxy-7,8-dihydro-1,6-naphthyridin-6(5 H)-yl}carbonyl)cyclobutyl]acetic Acid (TAK-828F) as a Potent, Selective, and Orally Available Novel Retinoic Acid Receptor-Related Orphan Receptor gamma t Inverse Agonist.
J. Med. Chem., 61, 2018
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8OKH
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3IKD
 | | Structure-Based Design of Novel PIN1 Inhibitors (I) | | 分子名称: | (2R)-2-[(1-benzothiophen-2-ylcarbonyl)amino]-3-phenylpropyl phosphate, Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | | 著者 | Matthews, D, Greasley, S, Ferre, R, Parge, H. | | 登録日 | 2009-08-05 | | 公開日 | 2009-09-22 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Structure-based design of novel human Pin1 inhibitors (I).
Bioorg.Med.Chem.Lett., 19, 2009
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3IK8
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3IKG
 | | Structure-Based Design of Novel PIN1 Inhibitors (I) | | 分子名称: | (2R)-2-[(1-benzothiophen-2-ylcarbonyl)amino]-3-(3-methylphenyl)propyl phosphate, Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | | 著者 | Parge, H, Ferre, R.A, Greasley, S, Matthews, D. | | 登録日 | 2009-08-05 | | 公開日 | 2009-09-22 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (1.86 Å) | | 主引用文献 | Structure-based design of novel human Pin1 inhibitors (I).
Bioorg.Med.Chem.Lett., 19, 2009
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3GHC
 | | Design, Synthesis, and X-ray Crystal Structure of Classical and Nonclassical 2-amino-4-oxo-5-substituted-6-thieno[2,3-d]pyrimidines as dual thymidylate synthase and dihydrofolate reductase inhibitors and as potential antitumor agenst | | 分子名称: | Dihydrofolate reductase, N-({4-[(2-amino-6-ethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-5-yl)sulfanyl]phenyl}carbonyl)-L-glutamic acid, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | 著者 | Cody, V. | | 登録日 | 2009-03-03 | | 公開日 | 2009-09-22 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (1.3 Å) | | 主引用文献 | Design, synthesis, and X-ray crystal structure of classical and nonclassical 2-amino-4-oxo-5-substituted-6-ethylthieno[2,3-d]pyrimidines as dual thymidylate synthase and dihydrofolate reductase inhibitors and as potential antitumor agents
J.Med.Chem., 52, 2009
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3GHV
 | | Human dihydrofolate reductase Q35K/N64F double mutant inhibitor complex | | 分子名称: | Dihydrofolate reductase, GLYCEROL, N-({4-[(2-amino-6-ethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-5-yl)sulfanyl]phenyl}carbonyl)-L-glutamic acid, ... | | 著者 | Cody, V. | | 登録日 | 2009-03-04 | | 公開日 | 2009-09-22 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (1.3 Å) | | 主引用文献 | Design, synthesis, and X-ray crystal structure of classical and nonclassical 2-amino-4-oxo-5-substituted-6-ethylthieno[2,3-d]pyrimidines as dual thymidylate synthase and dihydrofolate reductase inhibitors and as potential antitumor agents
J.Med.Chem., 52, 2009
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3GHW
 | | Human dihydrofolate reductase inhibitor complex | | 分子名称: | Dihydrofolate reductase, N-({4-[(2-amino-6-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-5-yl)sulfanyl]phenyl}carbonyl)-L-glutamic acid, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | 著者 | Cody, V. | | 登録日 | 2009-03-04 | | 公開日 | 2009-09-22 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (1.24 Å) | | 主引用文献 | Design, synthesis, and X-ray crystal structure of classical and nonclassical 2-amino-4-oxo-5-substituted-6-ethylthieno[2,3-d]pyrimidines as dual thymidylate synthase and dihydrofolate reductase inhibitors and as potential antitumor agents
J.Med.Chem., 52, 2009
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3GI2
 | | Human dihydrofolate reductase Q35K mutant inhibitor complex | | 分子名称: | Dihydrofolate reductase, N-({4-[(2-amino-6-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-5-yl)sulfanyl]phenyl}carbonyl)-L-glutamic acid, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | 著者 | Cody, V. | | 登録日 | 2009-03-05 | | 公開日 | 2009-09-29 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (1.53 Å) | | 主引用文献 | Design, synthesis, and X-ray crystal structure of classical and nonclassical 2-amino-4-oxo-5-substituted-6-ethylthieno[2,3-d]pyrimidines as dual thymidylate synthase and dihydrofolate reductase inhibitors and as potential antitumor agents.
J.Med.Chem., 52, 2009
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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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4OQA
 | | Structure of Human PARP-1 bound to a DNA double strand break in complex with (2Z)-2-(2,4-dihydroxybenzylidene)-3-oxo-2,3-dihydro-1-benzofuran-7-carboxamide | | 分子名称: | (2Z)-2-(2,4-dihydroxybenzylidene)-3-oxo-2,3-dihydro-1-benzofuran-7-carboxamide, DNA (26-MER), Poly [ADP-ribose] polymerase 1, ... | | 著者 | Pascal, J.M, Steffen, J.D. | | 登録日 | 2014-02-07 | | 公開日 | 2014-07-02 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (3.65 Å) | | 主引用文献 | Discovery and Structure-Activity Relationship of Novel 2,3-Dihydrobenzofuran-7-carboxamide and 2,3-Dihydrobenzofuran-3(2H)-one-7-carboxamide Derivatives as Poly(ADP-ribose)polymerase-1 Inhibitors.
J.Med.Chem., 57, 2014
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4OPX
 | | Structure of Human PARP-1 bound to a DNA double strand break in complex with (2R)-5-fluoro-2-methyl-2,3-dihydro-1-benzofuran-7-carboxamide | | 分子名称: | (2R)-5-fluoro-2-methyl-2,3-dihydro-1-benzofuran-7-carboxamide, DNA (26-MER), Poly [ADP-ribose] polymerase 1, ... | | 著者 | Pascal, J.M, Steffen, J.D. | | 登録日 | 2014-02-06 | | 公開日 | 2014-07-02 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (3.314 Å) | | 主引用文献 | Discovery and Structure-Activity Relationship of Novel 2,3-Dihydrobenzofuran-7-carboxamide and 2,3-Dihydrobenzofuran-3(2H)-one-7-carboxamide Derivatives as Poly(ADP-ribose)polymerase-1 Inhibitors.
J.Med.Chem., 57, 2014
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4OQB
 | | Structure of Human PARP-1 bound to a DNA double strand break in complex with (2Z)-2-{4-[2-(morpholin-4-yl)ethoxy]benzylidene}-3-oxo-2,3-dihydro-1-benzofuran-7-carboxamide | | 分子名称: | (2Z)-2-{4-[2-(morpholin-4-yl)ethoxy]benzylidene}-3-oxo-2,3-dihydro-1-benzofuran-7-carboxamide, DNA (26-MER), Poly [ADP-ribose] polymerase 1, ... | | 著者 | Pascal, J.M, Steffen, J.D. | | 登録日 | 2014-02-07 | | 公開日 | 2014-07-02 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (3.362 Å) | | 主引用文献 | Discovery and Structure-Activity Relationship of Novel 2,3-Dihydrobenzofuran-7-carboxamide and 2,3-Dihydrobenzofuran-3(2H)-one-7-carboxamide Derivatives as Poly(ADP-ribose)polymerase-1 Inhibitors.
J.Med.Chem., 57, 2014
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2ZA3
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2ZA1
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