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1RWQ
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BU of 1rwq by Molmil
Human Dipeptidyl peptidase IV in complex with 5-aminomethyl-6-(2,4-dichloro-phenyl)-2-(3,5-dimethoxy-phenyl)-pyrimidin-4-ylamine
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 5-(AMINOMETHYL)-6-(2,4-DICHLOROPHENYL)-2-(3,5-DIMETHOXYPHENYL)PYRIMIDIN-4-AMINE, Dipeptidyl peptidase IV
著者Hennig, M, Thoma, R, Stihle, M.
登録日2003-12-17
公開日2004-12-17
最終更新日2020-07-29
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Aminomethylpyrimidines as novel DPP-IV inhibitors: a 10(5)-fold activity increase by optimization of aromatic substituents
Bioorg.Med.Chem.Lett., 14, 2004
3BUH
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BU of 3buh by Molmil
BACE-1 complexed with compound 4
分子名称: 4-(2-aminoethyl)-2-cyclohexylphenol, beta-secretase 1
著者Kuglstatter, A, Hennig, M.
登録日2008-01-02
公開日2008-03-11
最終更新日2021-11-10
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Tyramine fragment binding to BACE-1
Bioorg.Med.Chem.Lett., 18, 2008
3BRA
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BU of 3bra by Molmil
BACE-1 complexed with compound 1
分子名称: 4-(2-aminoethyl)phenol, Beta-secretase 1
著者Kuglstatter, A, Hennig, M.
登録日2007-12-21
公開日2008-03-11
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Tyramine fragment binding to BACE-1
Bioorg.Med.Chem.Lett., 18, 2008
3BUF
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BU of 3buf by Molmil
BACE-1 complexed with compound 2
分子名称: 4-[(2R)-2-aminopropyl]phenol, Beta-secretase 1
著者Kuglstatter, A, Hennig, M.
登録日2008-01-02
公開日2008-03-11
最終更新日2021-11-10
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Tyramine fragment binding to BACE-1
Bioorg.Med.Chem.Lett., 18, 2008
3BUG
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BU of 3bug by Molmil
BACE-1 complexed with compound 3
分子名称: 4-(2-aminoethyl)-2-ethylphenol, BETA-SECRETASE 1
著者Kuglstatter, A, Hennig, M.
登録日2008-01-02
公開日2008-03-11
最終更新日2021-11-10
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Tyramine fragment binding to BACE-1
Bioorg.Med.Chem.Lett., 18, 2008
5SDV
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BU of 5sdv by Molmil
Crystal Structure of human phosphodiesterase 10 in complex with 2-methyl-4-N-(1,3-oxazol-4-ylmethyl)-3-N-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)pyrazole-3,4-dicarboxamide
分子名称: 1-methyl-N~4~-[(1,3-oxazol-4-yl)methyl]-N~5~-[(4R)-2-phenylimidazo[1,2-a]pyrimidin-7-yl]-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
5SDW
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BU of 5sdw by Molmil
Crystal Structure of human phosphodiesterase 10 in complex with 4-N,4-N,2-trimethyl-3-N-(2-phenyl-1H-benzimidazol-5-yl)pyrazole-3,4-dicarboxamide
分子名称: MAGNESIUM ION, N~4~,N~4~,1-trimethyl-N~5~-(2-phenyl-1H-benzimidazol-5-yl)-1H-pyrazole-4,5-dicarboxamide, 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 (2.35 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
5SF0
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BU of 5sf0 by Molmil
Crystal Structure of human phosphodiesterase 10 in complex with 4-(azetidine-1-carbonyl)-2-methyl-N-(3-pyridin-2-yl-1H-pyrazol-5-yl)pyrazole-3-carboxamide
分子名称: 4-(azetidine-1-carbonyl)-1-methyl-N-[5-(pyridin-2-yl)-1H-pyrazol-3-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 (2.1 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
5SFV
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BU of 5sfv by Molmil
Crystal Structure of human phosphodiesterase 10 in complex with 4-(azetidine-1-carbonyl)-N-(1-cyclopentylpyrazol-3-yl)-2-methylpyrazole-3-carboxamide
分子名称: 4-(azetidine-1-carbonyl)-N-(1-cyclopentyl-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 (2.41 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
5SFC
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BU of 5sfc by Molmil
Crystal Structure of human phosphodiesterase 10 in complex with
分子名称: 3-(azetidin-1-ylcarbonyl)-2-methyl-~{N}-(2-phenyl-2,3-dihydro-1~{H}-imidazo[1,2-a]pyrimidin-7-yl)-1,5-dihydropyrazole-4-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 (2.18 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
5SEN
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BU of 5sen by Molmil
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
5SEL
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BU of 5sel by Molmil
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
5SF3
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BU of 5sf3 by Molmil
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
5SFJ
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BU of 5sfj by Molmil
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
5SFQ
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BU of 5sfq by Molmil
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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