5P9U
 
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5P9T
 | | humanized rat catechol O-methyltransferase in complex with 6-(4-fluorophenyl)-8-hydroxy-3H-quinazolin-4-one | | 分子名称: | (4S,5S)-1,2-DITHIANE-4,5-DIOL, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 6-(4-fluorophenyl)-8-oxidanyl-3~{H}-quinazolin-4-one, ... | | 著者 | Ehler, A, Buettelmann, B, Rudolph, M.G. | | 登録日 | 2016-10-19 | | 公開日 | 2017-11-22 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (1.24 Å) | | 主引用文献 | Crystal Structure of a COMT complex
To be published
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5P9V
 | | humanized rat COMT in complex with 8-hydroxy-6-(2-methylpyridin-3-yl)-3H-quinazolin-4-one | | 分子名称: | (4S,5S)-1,2-DITHIANE-4,5-DIOL, 3-CYCLOHEXYL-1-PROPYLSULFONIC ACID, 6-(2-methylpyridin-3-yl)-8-oxidanyl-3~{H}-quinazolin-4-one, ... | | 著者 | Ehler, A, Buettelmann, B, Rudolph, M.G. | | 登録日 | 2016-10-19 | | 公開日 | 2017-11-22 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (1.04 Å) | | 主引用文献 | Crystal Structure of a COMT complex
To be published
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6FER
 | | Crystal Structure of human DDR2 kinase in complex with 2-[4,5-difluoro-2-oxo-1'-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide | | 分子名称: | 2-[4,5-bis(fluoranyl)-2-oxidanylidene-1'-(1~{H}-pyrazolo[3,4-b]pyridin-5-ylcarbonyl)spiro[indole-3,4'-piperidine]-1-yl]-~{N}-[2,2,2-tris(fluoranyl)ethyl]ethanamide, Discoidin domain-containing receptor 2 | | 著者 | Stihle, M, Richter, H, Benz, J, Kuhn, B, Rudolph, M.G. | | 登録日 | 2018-01-03 | | 公開日 | 2018-11-28 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (2.87 Å) | | 主引用文献 | DNA-Encoded Library-Derived DDR1 Inhibitor Prevents Fibrosis and Renal Function Loss in a Genetic Mouse Model of Alport Syndrome.
Acs Chem.Biol., 14, 2019
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6FIL
 | | DDR1, 2-[8-(1H-indazole-5-carbonyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide, 1.730A, P212121, Rfree=24.5% | | 分子名称: | 2-[8-(2~{H}-indazol-5-ylcarbonyl)-4-oxidanylidene-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-~{N}-methyl-ethanamide, Epithelial discoidin domain-containing receptor 1, IODIDE ION | | 著者 | Stihle, M, Richter, H, Benz, J, Kuhn, B, Rudolph, M.G. | | 登録日 | 2018-01-19 | | 公開日 | 2018-11-28 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (1.73 Å) | | 主引用文献 | DNA-Encoded Library-Derived DDR1 Inhibitor Prevents Fibrosis and Renal Function Loss in a Genetic Mouse Model of Alport Syndrome.
Acs Chem.Biol., 14, 2019
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6FEX
 | | DDR1, 2-[4-bromo-2-oxo-1'-(1H-pyrazolo[4,3-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide, 1.291A, P212121, Rfree=17.4% | | 分子名称: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-[4-bromanyl-2-oxidanylidene-1'-(1~{H}-pyrazolo[4,3-b]pyridin-5-ylcarbonyl)spiro[indole-3,4'-piperidine]-1-yl]-~{N}-[2,2,2-tris(fluoranyl)ethyl]ethanamide, CHLORIDE ION, ... | | 著者 | Stihle, M, Richter, H, Benz, J, Kuhn, B, Rudolph, M.G. | | 登録日 | 2018-01-03 | | 公開日 | 2018-11-28 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (1.291 Å) | | 主引用文献 | DNA-Encoded Library-Derived DDR1 Inhibitor Prevents Fibrosis and Renal Function Loss in a Genetic Mouse Model of Alport Syndrome.
Acs Chem.Biol., 14, 2019
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6FIN
 | | DDR1, 3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-8-(1H-indazole-5-carbonyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one, 1.670A, P1211, Rfree=22.8% | | 分子名称: | 3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-8-(1~{H}-indazol-5-ylcarbonyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one, Epithelial discoidin domain-containing receptor 1, IODIDE ION | | 著者 | Stihle, M, Richter, H, Benz, J, Kuhn, B, Rudolph, M.G. | | 登録日 | 2018-01-19 | | 公開日 | 2018-11-28 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (1.67 Å) | | 主引用文献 | DNA-Encoded Library-Derived DDR1 Inhibitor Prevents Fibrosis and Renal Function Loss in a Genetic Mouse Model of Alport Syndrome.
Acs Chem.Biol., 14, 2019
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6FIQ
 | | DDR1, 1-(1H-indazole-5-carbonyl)-5'-methoxy-1'-[2-oxo-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]spiro[piperidine-4,3'-pyrrolo[3,2-b]pyridine]-2'-one, 1.790A, P212121, Rfree=23.8% | | 分子名称: | 1-(1~{H}-indazol-5-ylcarbonyl)-5'-methoxy-1'-[2-oxidanylidene-2-[(2~{S})-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]spiro[piperidine-4,3'-pyrrolo[3,2-b]pyridine]-2'-one, CHLORIDE ION, Epithelial discoidin domain-containing receptor 1 | | 著者 | Stihle, M, Richter, H, Benz, J, Kuhn, B, Rudolph, M.G. | | 登録日 | 2018-01-19 | | 公開日 | 2018-11-28 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (1.79 Å) | | 主引用文献 | DNA-Encoded Library-Derived DDR1 Inhibitor Prevents Fibrosis and Renal Function Loss in a Genetic Mouse Model of Alport Syndrome.
Acs Chem.Biol., 14, 2019
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6FEW
 | | DDR1, 2-[8-(1H-indazole-5-carbonyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide, 1.440A, P1211, Rfree=24.1% | | 分子名称: | 2-[8-(2~{H}-indazol-5-ylcarbonyl)-4-oxidanylidene-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-~{N}-methyl-ethanamide, Epithelial discoidin domain-containing receptor 1 | | 著者 | Stihle, M, Richter, H, Benz, J, Kuhn, B, Rudolph, M.G. | | 登録日 | 2018-01-03 | | 公開日 | 2018-11-28 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (1.44 Å) | | 主引用文献 | DNA-Encoded Library-Derived DDR1 Inhibitor Prevents Fibrosis and Renal Function Loss in a Genetic Mouse Model of Alport Syndrome.
Acs Chem.Biol., 14, 2019
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6FIO
 | | DDR1, 2-[1'-(1H-indazole-5-carbonyl)-4-methyl-2-oxospiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide, 1.990A, P6522, Rfree=27.7% | | 分子名称: | 2-[1'-(1~{H}-indazol-5-ylcarbonyl)-4-methyl-2-oxidanylidene-spiro[indole-3,4'-piperidine]-1-yl]-~{N}-[2,2,2-tris(fluoranyl)ethyl]ethanamide, Epithelial discoidin domain-containing receptor 1 | | 著者 | Stihle, M, Richter, H, Benz, J, Kuhn, B, Rudolph, M.G. | | 登録日 | 2018-01-19 | | 公開日 | 2018-11-28 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (1.99 Å) | | 主引用文献 | DNA-Encoded Library-Derived DDR1 Inhibitor Prevents Fibrosis and Renal Function Loss in a Genetic Mouse Model of Alport Syndrome.
Acs Chem.Biol., 14, 2019
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5K0B
 | | Crystal Structure of COMT in complex with 2,4-dimethyl-5-[3-(1-phenylethyl)-1H-pyrazol-5-yl]-1,3-thiazole | | 分子名称: | 1,2-ETHANEDIOL, 2,4-dimethyl-5-{3-[(1R)-1-phenylethyl]-1H-pyrazol-5-yl}-1,3-thiazole, 3-CYCLOHEXYL-1-PROPYLSULFONIC ACID, ... | | 著者 | Ehler, A, Rodriguez-Sarmiento, R.M, Rudolph, M.G. | | 登録日 | 2016-05-17 | | 公開日 | 2016-09-07 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (2.36 Å) | | 主引用文献 | Design of Potent and Druglike Nonphenolic Inhibitors for Catechol O-Methyltransferase Derived from a Fragment Screening Approach Targeting the S-Adenosyl-l-methionine Pocket.
J. Med. Chem., 59, 2016
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5K0L
 | | Crystal Structure of COMT in complex with 5-[5-[1-(4-methoxyphenyl)cyclopropyl]-1H-pyrazol-3-yl]-2,4-dimethyl-1,3-thiazole | | 分子名称: | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 5-{3-[1-(4-methoxyphenyl)cyclopropyl]-1H-pyrazol-5-yl}-2,4-dimethyl-1,3-thiazole, Catechol O-methyltransferase, ... | | 著者 | Ehler, A, Rodriguez-Sarmiento, R.M, Rudolph, M.G. | | 登録日 | 2016-05-17 | | 公開日 | 2016-09-07 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (2.02 Å) | | 主引用文献 | Design of Potent and Druglike Nonphenolic Inhibitors for Catechol O-Methyltransferase Derived from a Fragment Screening Approach Targeting the S-Adenosyl-l-methionine Pocket.
J. Med. Chem., 59, 2016
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5K09
 | | Crystal Structure of COMT in complex with a thiazole ligand | | 分子名称: | 5-{3-[(4-methoxyphenyl)methyl]-1H-pyrazol-5-yl}-2,4-dimethyl-1,3-thiazole, Catechol O-methyltransferase, PHOSPHATE ION, ... | | 著者 | Ehler, A, Rodriguez-Sarmiento, R.M, Rudolph, M.G. | | 登録日 | 2016-05-17 | | 公開日 | 2016-09-07 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | | 主引用文献 | Design of Potent and Druglike Nonphenolic Inhibitors for Catechol O-Methyltransferase Derived from a Fragment Screening Approach Targeting the S-Adenosyl-l-methionine Pocket.
J. Med. Chem., 59, 2016
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5K0C
 | | Crystal Structure of COMT in complex with 2,4-dimethyl-5-[3-(2-phenylpropan-2-yl)-1H-pyrazol-5-yl]-1,3-thiazole | | 分子名称: | 1,2-ETHANEDIOL, 2,4-dimethyl-5-[3-(2-phenylpropan-2-yl)-1H-pyrazol-5-yl]-1,3-thiazole, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, ... | | 著者 | Ehler, A, Rodriguez-Sarmiento, R.M, Rudolph, M.G. | | 登録日 | 2016-05-17 | | 公開日 | 2016-09-07 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | Design of Potent and Druglike Nonphenolic Inhibitors for Catechol O-Methyltransferase Derived from a Fragment Screening Approach Targeting the S-Adenosyl-l-methionine Pocket.
J. Med. Chem., 59, 2016
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5K0G
 | | Crystal Structure of COMT in complex with 4-[5-[1-(4-methoxyphenyl)ethyl]-1H-pyrazol-3-yl]-1,3-dimethylpyrazole | | 分子名称: | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 5-[(1S)-1-(4-methoxyphenyl)ethyl]-1',3'-dimethyl-1'H,2H-3,4'-bipyrazole, Catechol O-methyltransferase, ... | | 著者 | Ehler, A, rodriguez-Sarmiento, R.M, Rudolph, M.G. | | 登録日 | 2016-05-17 | | 公開日 | 2016-09-07 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.89 Å) | | 主引用文献 | Design of Potent and Druglike Nonphenolic Inhibitors for Catechol O-Methyltransferase Derived from a Fragment Screening Approach Targeting the S-Adenosyl-l-methionine Pocket.
J. Med. Chem., 59, 2016
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5K03
 | | Crystal Structure of COMT in complex with 2,6-dimethyl-3-(1H-pyrazol-3-yl)imidazo[1,2-a]pyridine | | 分子名称: | 2,6-dimethyl-3-(1H-pyrazol-5-yl)imidazo[1,2-a]pyridine, Catechol O-methyltransferase, POTASSIUM ION | | 著者 | Ehler, A, Rodriguez-Sarmiento, R.M, Rudolph, M.G. | | 登録日 | 2016-05-17 | | 公開日 | 2016-09-07 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.81 Å) | | 主引用文献 | Design of Potent and Druglike Nonphenolic Inhibitors for Catechol O-Methyltransferase Derived from a Fragment Screening Approach Targeting the S-Adenosyl-l-methionine Pocket.
J. Med. Chem., 59, 2016
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5K0N
 | | Crystal Structure of COMT in complex with 4-[5-[1-(4-methoxyphenyl)cyclopropyl]-1H-pyrazol-3-yl]-1,3-dimethylpyrazole | | 分子名称: | 1,2-ETHANEDIOL, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 5-[1-(4-methoxyphenyl)cyclopropyl]-1',3'-dimethyl-1'H,2H-3,4'-bipyrazole, ... | | 著者 | Ehler, A, Rodriguez-Sarmiento, R.M. | | 登録日 | 2016-05-17 | | 公開日 | 2016-09-07 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.99 Å) | | 主引用文献 | Design of Potent and Druglike Nonphenolic Inhibitors for Catechol O-Methyltransferase Derived from a Fragment Screening Approach Targeting the S-Adenosyl-l-methionine Pocket.
J. Med. Chem., 59, 2016
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5K0J
 | | Crystal Structure of COMT in complex with 5-[5-[1-(4-methoxyphenyl)cyclopropyl]-1H-pyrazol-3-yl]-2,4-dimethyl-1,3-thiazole | | 分子名称: | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 5-{3-[1-(4-methoxyphenyl)cyclopropyl]-1H-pyrazol-5-yl}-2,4-dimethyl-1,3-thiazole, Catechol O-methyltransferase, ... | | 著者 | Ehler, A, Rodriguez-Sarmiento, R.M, Rudolph, M.G. | | 登録日 | 2016-05-17 | | 公開日 | 2016-09-07 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.94 Å) | | 主引用文献 | Design of Potent and Druglike Nonphenolic Inhibitors for Catechol O-Methyltransferase Derived from a Fragment Screening Approach Targeting the S-Adenosyl-l-methionine Pocket.
J. Med. Chem., 59, 2016
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5K05
 | | Crystal Structure of COMT in complex with 4-methyl-2-(4-methylphenyl)-5-(1H-pyrazol-5-yl)-1,3-thiazole | | 分子名称: | 4-methyl-2-(4-methylphenyl)-5-(1H-pyrazol-5-yl)-1,3-thiazole, Catechol O-methyltransferase, SULFATE ION | | 著者 | Ehler, A, Rodriguez-Sarmiento, R.M, Rudolph, M.G. | | 登録日 | 2016-05-17 | | 公開日 | 2016-09-07 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (2.14 Å) | | 主引用文献 | Design of Potent and Druglike Nonphenolic Inhibitors for Catechol O-Methyltransferase Derived from a Fragment Screening Approach Targeting the S-Adenosyl-l-methionine Pocket.
J. Med. Chem., 59, 2016
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5K0F
 | | Crystal Structure of COMT in complex with 5-[5-[1-(4-methoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2,4-dimethyl-1,3-thiazole | | 分子名称: | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 5-{3-[(1R)-1-(4-methoxyphenyl)ethyl]-1H-pyrazol-5-yl}-2,4-dimethyl-1,3-thiazole, Catechol O-methyltransferase, ... | | 著者 | Ehler, A, Rodriguez-Sarmiento, R.M, Rudolph, M.G. | | 登録日 | 2016-05-17 | | 公開日 | 2016-09-07 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.81 Å) | | 主引用文献 | Design of Potent and Druglike Nonphenolic Inhibitors for Catechol O-Methyltransferase Derived from a Fragment Screening Approach Targeting the S-Adenosyl-l-methionine Pocket.
J. Med. Chem., 59, 2016
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5PA6
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5PA2
 | | humanized rat COMT in complex with 7-fluoro-6-(4-fluorophenyl)-8-hydroxy-3H-quinazolin-4-one | | 分子名称: | (4S,5S)-1,2-DITHIANE-4,5-DIOL, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 7-fluoranyl-6-(4-fluorophenyl)-8-oxidanyl-3~{H}-quinazolin-4-one, ... | | 著者 | Ehler, A, Lerner, C, Rudolph, M.G. | | 登録日 | 2016-10-19 | | 公開日 | 2017-11-22 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (1.12 Å) | | 主引用文献 | Crystal Structure of a COMT complex
To be published
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5P9X
 | | humanized rat catechol O-methyltransferase in complex with N-[1-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]propan-2-yl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide | | 分子名称: | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, CHLORIDE ION, Catechol O-methyltransferase, ... | | 著者 | Ehler, A, Lerner, C, Rudolph, M.G. | | 登録日 | 2016-10-19 | | 公開日 | 2017-11-22 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (1.12 Å) | | 主引用文献 | Crystal Structure of a COMT complex
To be published
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5P9N
 | | humanized rat COMT in complex with 5-(4-fluorophenyl)-2,3-dihydroxy-N-[[3-[hydroxy-(1-methylindazol-5-yl)methyl]phenyl]methyl]benzamide at 1.17A | | 分子名称: | (4S,5S)-1,2-DITHIANE-4,5-DIOL, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 5-(4-fluorophenyl)-~{N}-[[3-[(~{R})-(1-methylindazol-5-yl)-oxidanyl-methyl]phenyl]methyl]-2,3-bis(oxidanyl)benzamide, ... | | 著者 | Ehler, A, Jakob-Roetne, R, Rudolph, M.G. | | 登録日 | 2016-10-19 | | 公開日 | 2017-11-22 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (1.17 Å) | | 主引用文献 | Crystal Structure of a COMT complex
To be published
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5P9R
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