5SFQ
 
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH n2(c(c(C(=O)N1CCC1)cn2)C(Nc3nn(CC(F)F)cc3)=O)C, micromolar IC50=0.274828 | | 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 | 2024-10-16 | | 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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5SE6
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(nc4c(c(n1)OCc2nc(cn2C)c3ccccc3)ncn4C)C, micromolar IC50=0.099277 | | 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 | 2024-10-16 | | 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 c3(c(C(Nc1cc(nn1C)c2ncccc2)=O)n(nc3)C)C(=O)N4CCC4, micromolar IC50=0.00796 | | 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 | 2024-10-16 | | 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 c1(c(cnn1C)C(NCc2ccn[nH]2)=O)C(Nc4nc3nc(cn3cc4)c5ccccc5)=O, micromolar IC50=0.0025705 | | 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 | 2024-10-16 | | 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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5SFJ
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c2(c(C(=O)NCc1ncccc1)cnn2C)C(=O)Nc4nc3nc(cn3cc4)c5ccccc5, micromolar IC50=0.0118605 | | 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 | 2024-10-16 | | 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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5SE9
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1cc(nn2c1nc(c2C)C)OCc3nc(cn3C)c4ccccc4, micromolar IC50=0.007179 | | 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 | 2024-10-16 | | 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 n2c(c1nc(nn1c(c2)C)CCc3nc(cn3C)C4CCCC4)C, micromolar IC50=0.101481 | | 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 | 2024-10-16 | | 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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5SF8
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1c(cccc1)c2nn(c(n2)CCNC(c3c(cnn3C)C(=O)N4CCC4)=O)c5ccccn5, micromolar IC50=0.000474 | | 分子名称: | 4-(azetidine-1-carbonyl)-1-methyl-N-{2-[3-phenyl-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1H-pyrazole-5-carboxamide, MAGNESIUM ION, ZINC ION, ... | | 著者 | Joseph, C, Koerner, M, Benz, J, Schlatter, D, Rudolph, M.G. | | 登録日 | 2022-01-21 | | 公開日 | 2022-10-12 | | 最終更新日 | 2024-10-16 | | 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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5SFP
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c3(cn1c(cc(n1)c2ccccc2)cc3)C(=O)Nc4ccnc(c4)Cl, micromolar IC50=0.036749 | | 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 | 2024-10-16 | | 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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