2VYA
| Crystal Structure of fatty acid amide hydrolase conjugated with the drug-like inhibitor PF-750 | 分子名称: | 4-(quinolin-3-ylmethyl)piperidine-1-carboxylic acid, CHLORIDE ION, FATTY-ACID AMIDE HYDROLASE 1, ... | 著者 | Mileni, M, Johnson, D.S, Wang, Z, Everdeen, D.S, Liimatta, M, Pabst, B, Bhattacharya, K, Nugent, R.A, Kamtekar, S, Cravatt, B.F, Ahn, K, Stevens, R.C. | 登録日 | 2008-07-22 | 公開日 | 2008-09-09 | 最終更新日 | 2023-12-13 | 実験手法 | X-RAY DIFFRACTION (2.75 Å) | 主引用文献 | Structure-Guided Inhibitor Design for Human Faah by Interspecies Active Site Conversion. Proc.Natl.Acad.Sci.USA, 105, 2008
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4GVJ
| Tyk2 (JH1) in complex with adenosine di-phosphate | 分子名称: | ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, Non-receptor tyrosine-protein kinase TYK2 | 著者 | Liang, J, Abbema, A.V, Bao, L, Barrett, K, Beresini, M, Berezhkovskiy, L, Blair, W, Chang, C, Driscoll, J, Eigenbrot, C, Ghilardi, N, Gibbons, P, Halladay, J, Johnson, A, Kohli, P.B, Lai, Y, Liimatta, M, Mantik, P, Menghrajani, K, Murray, J, Sambrone, A, Shao, Y, Shia, S, Shin, Y, Smith, J, Sohn, S, Stanley, M, Tsui, V, Ultsch, M, Wu, L, Zhang, B, Magnuson, S. | 登録日 | 2012-08-30 | 公開日 | 2013-08-14 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (2.03 Å) | 主引用文献 | Lead identification of novel and selective TYK2 inhibitors. Eur.J.Med.Chem., 67, 2013
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4WPF
| Crystal structure of RORc in complex with a phenyl sulfonamide agonist | 分子名称: | N-[4-(4-acetylpiperazin-1-yl)-2-fluorobenzyl]-N-cyclobutylbenzenesulfonamide, Nuclear receptor ROR-gamma, RHKILHRLLQEGSPS | 著者 | Kiefer, J.R, Wallweber, H.A, de Leon Boenig, G, Hymowitz, S.G. | 登録日 | 2014-10-18 | 公開日 | 2015-01-14 | 最終更新日 | 2023-12-27 | 実験手法 | X-RAY DIFFRACTION (2.202 Å) | 主引用文献 | Minor Structural Change to Tertiary Sulfonamide RORc Ligands Led to Opposite Mechanisms of Action. Acs Med.Chem.Lett., 6, 2015
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4WQP
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2WAP
| 3D-crystal structure of humanized-rat fatty acid amide hydrolase (FAAH) conjugated with the drug-like urea inhibitor PF-3845 | 分子名称: | 4-(3-{[5-(trifluoromethyl)pyridin-2-yl]oxy}benzyl)piperidine-1-carboxylic acid, CHLORIDE ION, FATTY-ACID AMIDE HYDROLASE 1, ... | 著者 | Mileni, M, Kamtekar, S, Stevens, R.C. | 登録日 | 2009-02-11 | 公開日 | 2009-05-05 | 最終更新日 | 2023-12-13 | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | 主引用文献 | Discovery and Characterization of a Highly Selective Faah Inhibitor that Reduces Inflammatory Pain. Chem.Biol., 16, 2009
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6N7B
| Structure of the human JAK1 kinase domain with compound 38 | 分子名称: | GLYCEROL, N-[3-(5-chloro-2-methoxyphenyl)-1-methyl-1H-pyrazol-4-yl]-1H-pyrazolo[4,3-c]pyridine-7-carboxamide, Tyrosine-protein kinase JAK1 | 著者 | Lupardus, P.J, Brown, D. | 登録日 | 2018-11-27 | 公開日 | 2019-04-24 | 最終更新日 | 2019-05-15 | 実験手法 | X-RAY DIFFRACTION (1.81 Å) | 主引用文献 | Discovery of a class of highly potent Janus Kinase 1/2 (JAK1/2) inhibitors demonstrating effective cell-based blockade of IL-13 signaling. Bioorg.Med.Chem.Lett., 29, 2019
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6N79
| Structure of the human JAK1 kinase domain with compound 20 | 分子名称: | GLYCEROL, N-{5-[5-chloro-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide, Tyrosine-protein kinase JAK1 | 著者 | Lupardus, P.J, Brown, D. | 登録日 | 2018-11-27 | 公開日 | 2019-04-24 | 最終更新日 | 2019-05-15 | 実験手法 | X-RAY DIFFRACTION (2.27 Å) | 主引用文献 | Discovery of a class of highly potent Janus Kinase 1/2 (JAK1/2) inhibitors demonstrating effective cell-based blockade of IL-13 signaling. Bioorg.Med.Chem.Lett., 29, 2019
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6N7C
| Structure of the human JAK1 kinase domain with compound 56 | 分子名称: | GLYCEROL, N-[5-(3-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide, Tyrosine-protein kinase JAK1 | 著者 | Lupardus, P.J, Brown, D. | 登録日 | 2018-11-27 | 公開日 | 2019-04-24 | 最終更新日 | 2019-05-15 | 実験手法 | X-RAY DIFFRACTION (1.69 Å) | 主引用文献 | Discovery of a class of highly potent Janus Kinase 1/2 (JAK1/2) inhibitors demonstrating effective cell-based blockade of IL-13 signaling. Bioorg.Med.Chem.Lett., 29, 2019
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6N77
| Structure of the human JAK1 kinase domain with compound 15 | 分子名称: | GLYCEROL, N-[3-(5-chloro-2-methoxyphenyl)-1-methyl-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide, Tyrosine-protein kinase JAK1 | 著者 | Lupardus, P.J, Brown, D. | 登録日 | 2018-11-27 | 公開日 | 2019-04-24 | 最終更新日 | 2019-05-15 | 実験手法 | X-RAY DIFFRACTION (1.64 Å) | 主引用文献 | Discovery of a class of highly potent Janus Kinase 1/2 (JAK1/2) inhibitors demonstrating effective cell-based blockade of IL-13 signaling. Bioorg.Med.Chem.Lett., 29, 2019
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6N7D
| Structure of the human JAK1 kinase domain with compound 54 | 分子名称: | GLYCEROL, N-[5-(6-methoxy-1H-indazol-5-yl)-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide, Tyrosine-protein kinase JAK1 | 著者 | Lupardus, P.J, Brown, D. | 登録日 | 2018-11-27 | 公開日 | 2019-04-24 | 最終更新日 | 2019-05-15 | 実験手法 | X-RAY DIFFRACTION (1.78 Å) | 主引用文献 | Discovery of a class of highly potent Janus Kinase 1/2 (JAK1/2) inhibitors demonstrating effective cell-based blockade of IL-13 signaling. Bioorg.Med.Chem.Lett., 29, 2019
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6N78
| Structure of the human JAK1 kinase domain with compound 21 | 分子名称: | GLYCEROL, N-{3-[5-chloro-2-(difluoromethoxy)phenyl]-1-methyl-1H-pyrazol-4-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide, Tyrosine-protein kinase JAK1 | 著者 | Lupardus, P.J, Brown, D. | 登録日 | 2018-11-27 | 公開日 | 2019-04-24 | 最終更新日 | 2019-05-15 | 実験手法 | X-RAY DIFFRACTION (1.83 Å) | 主引用文献 | Discovery of a class of highly potent Janus Kinase 1/2 (JAK1/2) inhibitors demonstrating effective cell-based blockade of IL-13 signaling. Bioorg.Med.Chem.Lett., 29, 2019
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6N7A
| Structure of the human JAK1 kinase domain with compound 39 | 分子名称: | GLYCEROL, N-[3-(5-chloro-2-methoxyphenyl)-1-methyl-1H-pyrazol-4-yl]-2-methyl-2H-pyrazolo[4,3-c]pyridine-7-carboxamide, Tyrosine-protein kinase JAK1 | 著者 | Lupardus, P.J, Brown, D. | 登録日 | 2018-11-27 | 公開日 | 2019-04-24 | 最終更新日 | 2019-05-15 | 実験手法 | X-RAY DIFFRACTION (1.33 Å) | 主引用文献 | Discovery of a class of highly potent Janus Kinase 1/2 (JAK1/2) inhibitors demonstrating effective cell-based blockade of IL-13 signaling. Bioorg.Med.Chem.Lett., 29, 2019
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4K6Z
| The Jak1 kinase domain in complex with compound 37 | 分子名称: | (1R,2S)-2-{[8-oxo-2-(1H-pyrazol-4-yl)-5,8-dihydropyrido[3,4-d]pyrimidin-4-yl]amino}cyclopentanecarbonitrile, Tyrosine-protein kinase JAK1 | 著者 | Fong, R, Lupardus, P.J. | 登録日 | 2013-04-16 | 公開日 | 2013-10-02 | 最終更新日 | 2013-10-23 | 実験手法 | X-RAY DIFFRACTION (2.73 Å) | 主引用文献 | Design and evaluation of novel 8-oxo-pyridopyrimidine Jak1/2 inhibitors. Bioorg.Med.Chem.Lett., 23, 2013
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4K77
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4QM0
| Crystal structure of RORc in complex with a tertiary sulfonamide inverse agonist | 分子名称: | DIMETHYL SULFOXIDE, N-(2-methylpropyl)-N-({5-[4-(methylsulfonyl)phenyl]thiophen-2-yl}methyl)-1-phenylmethanesulfonamide, Nuclear receptor ROR-gamma | 著者 | Boenig, G, Hymowitz, S.G, Wang, W. | 登録日 | 2014-06-14 | 公開日 | 2014-09-17 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (2.195 Å) | 主引用文献 | Reduction in lipophilicity improved the solubility, plasma-protein binding, and permeability of tertiary sulfonamide RORc inverse agonists. Bioorg.Med.Chem.Lett., 24, 2014
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4NB6
| Crystal structure of the ligand binding domain of RORC with T0901317 | 分子名称: | N-(2,2,2-TRIFLUOROETHYL)-N-{4-[2,2,2-TRIFLUORO-1-HYDROXY-1-(TRIFLUOROMETHYL)ETHYL]PHENYL}BENZENESULFONAMIDE, Nuclear receptor ROR-gamma | 著者 | Hymowitz, S.G, Boenig-de Leon, G. | 登録日 | 2013-10-22 | 公開日 | 2013-11-27 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (2.85 Å) | 主引用文献 | Structure-based design of substituted hexafluoroisopropanol-arylsulfonamides as modulators of RORc. Bioorg.Med.Chem.Lett., 23, 2013
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4EHZ
| The Jak1 kinase domain in complex with inhibitor | 分子名称: | 1,2-ETHANEDIOL, 2-methyl-1-(piperidin-4-yl)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine, Tyrosine-protein kinase JAK1 | 著者 | Lupardus, P.J, Steffek, M. | 登録日 | 2012-04-04 | 公開日 | 2012-07-04 | 最終更新日 | 2013-01-23 | 実験手法 | X-RAY DIFFRACTION (2.174 Å) | 主引用文献 | Discovery and optimization of C-2 methyl imidazopyrrolopyridines as potent and orally bioavailable JAK1 inhibitors with selectivity over JAK2. J.Med.Chem., 55, 2012
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4EI4
| JAK1 kinase (JH1 domain) in complex with compound 20 | 分子名称: | (1R,3R)-3-(2-methylimidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(8H)-yl)cyclohexanol, Tyrosine-protein kinase JAK1 | 著者 | Eigenbrot, C, Steffek, M. | 登録日 | 2012-04-04 | 公開日 | 2012-07-04 | 最終更新日 | 2023-12-06 | 実験手法 | X-RAY DIFFRACTION (2.22 Å) | 主引用文献 | Discovery and optimization of C-2 methyl imidazopyrrolopyridines as potent and orally bioavailable JAK1 inhibitors with selectivity over JAK2. J.Med.Chem., 55, 2012
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4F08
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4F09
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4GFM
| JAK2 kinase (JH1 domain) with 2,6-DICHLORO-N-(2-OXO-2,5-DIHYDROPYRIDIN-4-YL)BENZAMIDE | 分子名称: | 2,6-dichloro-N-(2-oxo-2,5-dihydropyridin-4-yl)benzamide, Tyrosine-protein kinase JAK2 | 著者 | Eigenbrot, C, Ultsch, M. | 登録日 | 2012-08-03 | 公開日 | 2013-06-19 | 最終更新日 | 2023-12-06 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Lead identification of novel and selective TYK2 inhibitors. Eur.J.Med.Chem., 67, 2013
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4FK6
| JAK1 kinase (JH1 domain) in complex with compound 72 | 分子名称: | N-({1-[(1R,2R,4S)-bicyclo[2.2.1]hept-2-yl]-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridin-2-yl}methyl)methanesulfonamide, Tyrosine-protein kinase JAK1 | 著者 | Eigenbrot, C, Steffek, M. | 登録日 | 2012-06-12 | 公開日 | 2012-11-07 | 最終更新日 | 2023-12-06 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Structure-based discovery of C-2 substituted imidazo-pyrrolopyridine JAK1 inhibitors with improved selectivity over JAK2. Bioorg.Med.Chem.Lett., 22, 2012
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4IVD
| JAK1 kinase (JH1 domain) in complex with compound 34 | 分子名称: | 3-(trans-4-{2-[(1R)-1-hydroxyethyl]imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl}cyclohexyl)propanenitrile, Tyrosine-protein kinase JAK1 | 著者 | Eigenbrot, C, Steffek, M. | 登録日 | 2013-01-22 | 公開日 | 2013-05-22 | 最終更新日 | 2023-12-06 | 実験手法 | X-RAY DIFFRACTION (1.93 Å) | 主引用文献 | Identification of C-2 Hydroxyethyl Imidazopyrrolopyridines as Potent JAK1 Inhibitors with Favorable Physicochemical Properties and High Selectivity over JAK2. J.Med.Chem., 56, 2013
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4GFO
| TYK2 kinase (JH1 domain) with 2,6-DICHLORO-N-(2-OXO-2,5-DIHYDROPYRIDIN-4-YL)BENZAMIDE | 分子名称: | 1,2-ETHANEDIOL, 2,6-dichloro-N-(2-oxo-2,5-dihydropyridin-4-yl)benzamide, GLYCEROL, ... | 著者 | Eigenbrot, C, Ultsch, M. | 登録日 | 2012-08-03 | 公開日 | 2013-06-19 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Lead identification of novel and selective TYK2 inhibitors. Eur.J.Med.Chem., 67, 2013
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4IVB
| JAK1 kinase (JH1 domain) in complex with the inhibitor TRANS-4-{2-[(1R)-1-HYDROXYETHYL]IMIDAZO[4,5-D]PYRROLO[2,3-B]PYRIDIN-1(6H)-YL}CYCLOHEXANECARBONITRILE | 分子名称: | Tyrosine-protein kinase JAK1, trans-4-{2-[(1R)-1-hydroxyethyl]imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl}cyclohexanecarbonitrile | 著者 | Eigenbrot, C, Steffek, M. | 登録日 | 2013-01-22 | 公開日 | 2013-05-22 | 最終更新日 | 2023-12-06 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Identification of C-2 Hydroxyethyl Imidazopyrrolopyridines as Potent JAK1 Inhibitors with Favorable Physicochemical Properties and High Selectivity over JAK2. J.Med.Chem., 56, 2013
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