5SFX
 
 | | Crystal Structure of human phosphodiesterase 10 in complex with N-(2-acetamido-1,3-benzothiazol-5-yl)-4-(azetidine-1-carbonyl)-2-methylpyrazole-3-carboxamide | | 分子名称: | MAGNESIUM ION, N-(2-acetamido-1,3-benzothiazol-5-yl)-4-(azetidine-1-carbonyl)-1-methyl-1H-pyrazole-5-carboxamide, ZINC ION, ... | | 著者 | Joseph, C, Flohr, A, Benz, J, Schlatter, D, Rudolph, M.G. | | 登録日 | 2022-01-21 | | 公開日 | 2022-10-12 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (2.04 Å) | | 主引用文献 | A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
J.Comput.Aided Mol.Des., 36, 2022
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5SE6
 | | Crystal Structure of human phosphodiesterase 10 in complex with 2,9-dimethyl-6-[(1-methyl-4-phenylimidazol-2-yl)methoxy]purine | | 分子名称: | 2,9-dimethyl-6-[(1-methyl-4-phenyl-1H-imidazol-2-yl)methoxy]-9H-purine, MAGNESIUM ION, ZINC ION, ... | | 著者 | Joseph, C, Groebke-Zbinden, K, Benz, J, Schlatter, D, Rudolph, M.G. | | 登録日 | 2022-01-21 | | 公開日 | 2022-10-12 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
J.Comput.Aided Mol.Des., 36, 2022
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5SEL
 | | Crystal Structure of human phosphodiesterase 10 in complex with 4-(azetidine-1-carbonyl)-2-methyl-N-(2-methyl-5-pyridin-2-ylpyrazol-3-yl)pyrazole-3-carboxamide | | 分子名称: | 4-(azetidine-1-carbonyl)-1-methyl-N-[1-methyl-3-(pyridin-2-yl)-1H-pyrazol-5-yl]-1H-pyrazole-5-carboxamide, GLYCEROL, MAGNESIUM ION, ... | | 著者 | Joseph, C, Peters, J.U, Benz, J, Schlatter, D, Rudolph, M.G. | | 登録日 | 2022-01-21 | | 公開日 | 2022-10-12 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
J.Comput.Aided Mol.Des., 36, 2022
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5SF3
 | | Crystal Structure of human phosphodiesterase 10 in complex with 2-methyl-3-N-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)-4-N-(1H-pyrazol-5-ylmethyl)pyrazole-3,4-dicarboxamide | | 分子名称: | 1-methyl-N~5~-[(4S)-2-phenylimidazo[1,2-a]pyrimidin-7-yl]-N~4~-[(1H-pyrazol-3-yl)methyl]-1H-pyrazole-4,5-dicarboxamide, MAGNESIUM ION, ZINC ION, ... | | 著者 | Joseph, C, Peters, J.U, Benz, J, Schlatter, D, Rudolph, M.G. | | 登録日 | 2022-01-21 | | 公開日 | 2022-10-12 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | | 主引用文献 | A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
J.Comput.Aided Mol.Des., 36, 2022
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5SE7
 | | Crystal Structure of human phosphodiesterase 10 in complex with 4-(azetidine-1-carbonyl)-2-methyl-N-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyrazole-3-carboxamide | | 分子名称: | 4-(azetidine-1-carbonyl)-1-methyl-N-[(4S)-2-phenyl[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1H-pyrazole-5-carboxamide, MAGNESIUM ION, ZINC ION, ... | | 著者 | Joseph, C, Flohr, A, Benz, J, Schlatter, D, Rudolph, M.G. | | 登録日 | 2022-01-21 | | 公開日 | 2022-10-12 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (2.17 Å) | | 主引用文献 | A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
J.Comput.Aided Mol.Des., 36, 2022
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5SFJ
 | | Crystal Structure of human phosphodiesterase 10 in complex with 2-methyl-3-N-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)-4-N-(pyridin-2-ylmethyl)pyrazole-3,4-dicarboxamide | | 分子名称: | 1-methyl-N~5~-[(4R)-2-phenylimidazo[1,2-a]pyrimidin-7-yl]-N~4~-[(pyridin-2-yl)methyl]-1H-pyrazole-4,5-dicarboxamide, MAGNESIUM ION, ZINC ION, ... | | 著者 | Joseph, C, Peters, J.U, Benz, J, Schlatter, D, Rudolph, M.G. | | 登録日 | 2022-01-21 | | 公開日 | 2022-10-12 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (2.41 Å) | | 主引用文献 | A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
J.Comput.Aided Mol.Des., 36, 2022
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5SEN
 | | Crystal Structure of human phosphodiesterase 10 in complex with 4-(azetidine-1-carbonyl)-2-methyl-N-(1-quinolin-2-ylimidazol-4-yl)pyrazole-3-carboxamide | | 分子名称: | 4-(azetidine-1-carbonyl)-1-methyl-N-[1-(quinolin-2-yl)-1H-imidazol-4-yl]-1H-pyrazole-5-carboxamide, MAGNESIUM ION, ZINC ION, ... | | 著者 | Joseph, C, Peters, J.U, Benz, J, Schlatter, D, Rudolph, M.G. | | 登録日 | 2022-01-21 | | 公開日 | 2022-10-12 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (2.04 Å) | | 主引用文献 | A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
J.Comput.Aided Mol.Des., 36, 2022
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5SF4
 | | Crystal Structure of human phosphodiesterase 10 in complex with 6-cyclopropyl-N-[2-[2-(dimethylamino)ethyl]-5-pyridin-2-ylpyrazol-3-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide | | 分子名称: | 6-cyclopropyl-N-{1-[2-(dimethylamino)ethyl]-3-(pyridin-2-yl)-1H-pyrazol-5-yl}-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide, MAGNESIUM ION, ZINC ION, ... | | 著者 | Joseph, C, Groebke-Zbinden, K, Benz, J, Schlatter, D, Rudolph, M.G. | | 登録日 | 2022-01-21 | | 公開日 | 2022-10-12 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | | 主引用文献 | A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
J.Comput.Aided Mol.Des., 36, 2022
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5SFL
 | | Crystal Structure of human phosphodiesterase 10 in complex with 6-cyclopropyl-N-[5-[(2-hydroxy-2-methylpropyl)carbamoyl]-1-methylpyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide | | 分子名称: | 6-cyclopropyl-N-{5-[(2-hydroxy-2-methylpropyl)carbamoyl]-1-methyl-1H-pyrazol-4-yl}-3-[(pyrimidin-5-yl)amino]pyrazine-2-carboxamide, MAGNESIUM ION, ZINC ION, ... | | 著者 | Joseph, C, Groebke-Zbinden, K, Benz, J, Schlatter, D, Rudolph, M.G. | | 登録日 | 2022-01-21 | | 公開日 | 2022-10-12 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (2.13 Å) | | 主引用文献 | A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
J.Comput.Aided Mol.Des., 36, 2022
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5SE2
 | | Crystal Structure of human phosphodiesterase 10 in complex with 2-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]quinoline | | 分子名称: | 2-[2-(1-methyl-4-phenyl-1H-imidazol-2-yl)ethyl]quinoline, MAGNESIUM ION, ZINC ION, ... | | 著者 | Joseph, C, Groebke-Zbinden, K, Benz, J, Schlatter, D, Rudolph, M.G. | | 登録日 | 2022-01-21 | | 公開日 | 2022-10-12 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
J.Comput.Aided Mol.Des., 36, 2022
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5SEM
 | | Crystal Structure of human phosphodiesterase 10 in complex with 3-methyl-6-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]-2-(trifluoromethyl)imidazo[1,2-b]pyridazine | | 分子名称: | (4S)-3-methyl-6-[2-(1-methyl-4-phenyl-1H-imidazol-2-yl)ethyl]-2-(trifluoromethyl)imidazo[1,2-b]pyridazine, MAGNESIUM ION, ZINC ION, ... | | 著者 | Joseph, C, Groebke-Zbinden, K, Benz, J, Schlatter, D, Rudolph, M.G. | | 登録日 | 2022-01-21 | | 公開日 | 2022-10-12 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
J.Comput.Aided Mol.Des., 36, 2022
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5SF2
 | | Crystal Structure of human phosphodiesterase 10 in complex with 6-cyclopropyl-N-(3-oxo-1,2-dihydroisoindol-5-yl)-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide | | 分子名称: | 6-cyclopropyl-N-(3-oxo-2,3-dihydro-1H-isoindol-5-yl)-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide, MAGNESIUM ION, ZINC ION, ... | | 著者 | Joseph, C, Groebke-Zbinden, K, Benz, J, Schlatter, D, Rudolph, M.G. | | 登録日 | 2022-01-21 | | 公開日 | 2022-10-12 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (2.02 Å) | | 主引用文献 | A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
J.Comput.Aided Mol.Des., 36, 2022
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5SF9
 | | Crystal Structure of human phosphodiesterase 10 in complex with 2-methyl-3-[(1-methyl-4-phenylimidazol-2-yl)methoxy]quinoxaline | | 分子名称: | 2-methyl-3-{[(4R)-1-methyl-4-phenyl-4,5-dihydro-1H-imidazol-2-yl]methoxy}quinoxaline, MAGNESIUM ION, ZINC ION, ... | | 著者 | Joseph, C, Groebke-Zbinden, K, Benz, J, Schlatter, D, Rudolph, M.G. | | 登録日 | 2022-01-21 | | 公開日 | 2022-10-12 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (2.37 Å) | | 主引用文献 | A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
J.Comput.Aided Mol.Des., 36, 2022
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5SFQ
 | | Crystal Structure of human phosphodiesterase 10 in complex with 4-(azetidine-1-carbonyl)-N-[1-(2,2-difluoroethyl)pyrazol-3-yl]-2-methylpyrazole-3-carboxamide | | 分子名称: | 4-(azetidine-1-carbonyl)-N-[1-(2,2-difluoroethyl)-1H-pyrazol-3-yl]-1-methyl-1H-pyrazole-5-carboxamide, MAGNESIUM ION, ZINC ION, ... | | 著者 | Joseph, C, Peters, J.U, Benz, J, Schlatter, D, Rudolph, M.G. | | 登録日 | 2022-01-21 | | 公開日 | 2022-10-12 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (2.21 Å) | | 主引用文献 | A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
J.Comput.Aided Mol.Des., 36, 2022
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5SE9
 | | Crystal Structure of human phosphodiesterase 10 in complex with 2,3-dimethyl-6-[(1-methyl-4-phenylimidazol-2-yl)methoxy]imidazo[1,2-b]pyridazine | | 分子名称: | (4R)-2,3-dimethyl-6-[(1-methyl-4-phenyl-1H-imidazol-2-yl)methoxy]imidazo[1,2-b]pyridazine, MAGNESIUM ION, ZINC ION, ... | | 著者 | Joseph, C, Groebke-Zbinden, K, Benz, J, Schlatter, D, Rudolph, M.G. | | 登録日 | 2022-01-21 | | 公開日 | 2022-10-12 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (1.94 Å) | | 主引用文献 | A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
J.Comput.Aided Mol.Des., 36, 2022
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5SEP
 | | Crystal Structure of human phosphodiesterase 10 in complex with 2-[2-(4-cyclopentyl-1-methylimidazol-2-yl)ethyl]-5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazine | | 分子名称: | (4S)-2-[2-(4-cyclopentyl-1-methyl-1H-imidazol-2-yl)ethyl]-5,8-dimethyl[1,2,4]triazolo[1,5-a]pyrazine, MAGNESIUM ION, ZINC ION, ... | | 著者 | Joseph, C, Groebke-Zbinden, K, Benz, J, Schlatter, D, Rudolph, M.G. | | 登録日 | 2022-01-21 | | 公開日 | 2022-10-12 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
J.Comput.Aided Mol.Des., 36, 2022
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5SFP
 | | Crystal Structure of human phosphodiesterase 10 in complex with N-(2-chloropyridin-4-yl)-2-phenylpyrazolo[1,5-a]pyridine-6-carboxamide | | 分子名称: | (8S)-N-(2-chloropyridin-4-yl)-2-phenylpyrazolo[1,5-a]pyridine-6-carboxamide, MAGNESIUM ION, ZINC ION, ... | | 著者 | Joseph, C, Flohr, A, Benz, J, Schlatter, D, Rudolph, M.G. | | 登録日 | 2022-01-21 | | 公開日 | 2022-10-12 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
J.Comput.Aided Mol.Des., 36, 2022
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2HCC
 | | SOLUTION STRUCTURE OF THE HUMAN CHEMOKINE HCC-2, NMR, 30 STRUCTURES | | 分子名称: | HUMAN CHEMOKINE HCC-2 | | 著者 | Sticht, H, Escher, S.E, Schweimer, K, Forssmann, W.G, Roesch, P, Adermann, K. | | 登録日 | 1998-07-03 | | 公開日 | 1999-07-13 | | 最終更新日 | 2022-03-09 | | 実験手法 | SOLUTION NMR | | 主引用文献 | Solution structure of the human CC chemokine 2: A monomeric representative of the CC chemokine subtype.
Biochemistry, 38, 1999
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2HX4
 | | Rat nNOS heme domain complexed with 4-N-(Nw-nitro-L-argininyl)-trans-4-hydroxyamino-L-proline amide | | 分子名称: | (4R)-4-(HYDROXY{N~5~-[IMINO(NITROAMINO)METHYL]-L-ORNITHYL}AMINO)-L-PROLINAMIDE, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... | | 著者 | Igarashi, J, Li, H, Poulos, T.L. | | 登録日 | 2006-08-02 | | 公開日 | 2007-04-24 | | 最終更新日 | 2024-02-14 | | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | | 主引用文献 | Structure-Based Design and Synthesis of N(omega)-Nitro-l-Arginine-Containing Peptidomimetics as Selective Inhibitors of Neuronal Nitric Oxide Synthase. Displacement of the Heme Structural Water.
J.Med.Chem., 50, 2007
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2HX2
 | | Bovine eNOS heme domain complexed with (4S)-N-{4-Amino-5-[(2-aminoethyl)-hydroxyamino]-pentyl}-N'-nitroguanidine | | 分子名称: | (4S)-N-{4-AMINO-5-[(2-AMINOETHYL)(HYDROXYAMINO]-PENTYL}-N'-NITROGUANIDINE, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... | | 著者 | Igarashi, J, Li, H, Poulos, T.L. | | 登録日 | 2006-08-02 | | 公開日 | 2007-04-24 | | 最終更新日 | 2024-02-14 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | Structure-Based Design and Synthesis of N(omega)-Nitro-l-Arginine-Containing Peptidomimetics as Selective Inhibitors of Neuronal Nitric Oxide Synthase. Displacement of the Heme Structural Water.
J.Med.Chem., 50, 2007
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2HX3
 | | Rat nNOS heme domain complexed with (4S)-N-{4-Amino-5-[(2-aminoethyl)-hydroxyamino]-pentyl}-N'-nitroguanidine | | 分子名称: | (4S)-N-{4-AMINO-5-[(2-AMINOETHYL)(HYDROXYAMINO]-PENTYL}-N'-NITROGUANIDINE, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... | | 著者 | Igarashi, J, Li, H, Poulos, T.L. | | 登録日 | 2006-08-02 | | 公開日 | 2007-04-24 | | 最終更新日 | 2024-02-14 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Structure-Based Design and Synthesis of N(omega)-Nitro-l-Arginine-Containing Peptidomimetics as Selective Inhibitors of Neuronal Nitric Oxide Synthase. Displacement of the Heme Structural Water.
J.Med.Chem., 50, 2007
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