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PDB: 26 件
5I2R
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BU of 5i2r by Molmil
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH C2(=NN(c1cccc(c1)OC(F)(F)F)C=CC2=O)c3ccnn3c4ccccc4, micromolar IC50=0.019462
分子名称: 3-(1-phenyl-1H-pyrazol-5-yl)-1-[3-(trifluoromethoxy)phenyl]pyridazin-4(1H)-one, MAGNESIUM ION, ZINC ION, ...
著者Joseph, C, Koerner, M, Rudolph, M.G.
登録日2016-02-09
公開日2016-03-09
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献A Real-World Perspective on Molecular Design.
J.Med.Chem., 59, 2016
5SFZ
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BU of 5sfz by Molmil
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(ccnn1c2ccccc2)NC(=O)NCCc3c(oc(n3)c4ccccc4)C, micromolar IC50=0.843056
分子名称: MAGNESIUM ION, N-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]-N'-(1-phenyl-1H-pyrazol-5-yl)urea, ZINC ION, ...
著者Joseph, C, Benz, J, Flohr, A, Koerner, M, Rudolph, M.G.
登録日2022-02-01
公開日2022-10-12
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (2.16 Å)
主引用文献Crystal Structure of a human phosphodiesterase 10 complex
To be published
5SGV
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BU of 5sgv by Molmil
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH C1(=NN(C=CC1=O)Cc2ccccc2)c3ccnn3c4ccccc4, micromolar IC50=0.093977
分子名称: 1-benzyl-3-(1-phenyl-1H-pyrazol-5-yl)pyridazin-4(1H)-one, GLYCEROL, MAGNESIUM ION, ...
著者Joseph, C, Benz, J, Flohr, A, Koerner, M, Rudolph, M.G.
登録日2022-02-01
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Crystal Structure of a human phosphodiesterase 10 complex
To be published
5SFA
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BU of 5sfa by Molmil
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH n1cc(nc(c1OCc2nc(cn2C)c3ccccc3)C(N[C@@H]4COCC4)=O)C5CC5, micromolar IC50=0.150444
分子名称: 6-cyclopropyl-3-{[(4S)-1-methyl-4-phenyl-4,5-dihydro-1H-imidazol-2-yl]methoxy}-N-[(3R)-oxolan-3-yl]pyrazine-2-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 (2.32 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
5SGQ
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BU of 5sgq by Molmil
Crystal Structure of human phosphodiesterase 10 in complex with 6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxylic acid
分子名称: 6-cyclopropyl-3-[(pyrimidin-5-yl)amino]pyrazine-2-carboxylic acid, MAGNESIUM ION, ZINC ION, ...
著者Joseph, C, Benz, J, Flohr, A, Koerner, M, Rudolph, M.G.
登録日2022-02-01
公開日2022-10-12
最終更新日2024-10-09
実験手法X-RAY DIFFRACTION (2.04 Å)
主引用文献Crystal Structure of a human phosphodiesterase 10 complex
To be published
5SH6
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BU of 5sh6 by Molmil
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c12c(cccc1)nc(n2C)CCN4CCOc3ccccc3C4=O, micromolar IC50=2.844764
分子名称: 4-[2-(1-methyl-1H-benzimidazol-2-yl)ethyl]-3,4-dihydro-1,4-benzoxazepin-5(2H)-one, MAGNESIUM ION, ZINC ION, ...
著者Joseph, C, Benz, J, Flohr, A, Koerner, M, Rudolph, M.G.
登録日2022-02-01
公開日2022-10-12
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (1.98 Å)
主引用文献Crystal Structure of a human phosphodiesterase 10 complex
To be published
5SK0
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BU of 5sk0 by Molmil
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH N2(c1ccc(cn1)Cl)CC[C@H](C2)NC(c3nn(cc3c4ccncc4)C)=O, micromolar IC50=0.708457
分子名称: MAGNESIUM ION, N-[(3R)-1-(5-chloropyridin-2-yl)pyrrolidin-3-yl]-1-methyl-4-(pyridin-4-yl)-1H-pyrazole-3-carboxamide, ZINC ION, ...
著者Joseph, C, Benz, J, Flohr, A, Koerner, M, Rudolph, M.G.
登録日2022-02-01
公開日2022-10-12
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (2.02 Å)
主引用文献Crystal Structure of a human phosphodiesterase 10 complex
To be published
5SE8
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BU of 5se8 by Molmil
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH n1(C)c(nc(n1)c2ccccc2)CCNC(c4c(C(N3CCC3)=O)cnn4C)=O, micromolar IC50=0.021263
分子名称: 4-(azetidine-1-carbonyl)-2-methyl-N-[2-(1-methyl-3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]-2,5-dihydro-1H-pyrazole-3-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 (1.99 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
5SJ9
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BU of 5sj9 by Molmil
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH n1(C)c(nc(c1)c2ccccc2)CCNC(c3cccn4c(nnc34)C(C)C)=O, micromolar IC50=0.024844
分子名称: (4S)-N-[2-(1-methyl-4-phenyl-1H-imidazol-2-yl)ethyl]-3-(propan-2-yl)[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide, MAGNESIUM ION, ZINC ION, ...
著者Joseph, C, Benz, J, Flohr, A, Koerner, M, Rudolph, M.G.
登録日2022-02-01
公開日2022-10-12
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (2.39 Å)
主引用文献Crystal Structure of a human phosphodiesterase 10 complex
To be published
5SKN
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BU of 5skn by Molmil
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH n1(nccc1C3=NN(c2cccc(c2)NC(=O)C)C=CC3=O)c4ccccc4F, micromolar IC50=0.021094
分子名称: CHLORIDE ION, MAGNESIUM ION, N-(3-{3-[1-(2-fluorophenyl)-1H-pyrazol-5-yl]-4-oxopyridazin-1(4H)-yl}phenyl)acetamide, ...
著者Joseph, C, Benz, J, Flohr, A, Koerner, M, Rudolph, M.G.
登録日2022-02-01
公開日2022-10-12
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Crystal Structure of a human phosphodiesterase 10 complex
To be published
5SFO
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BU of 5sfo by Molmil
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH n2(cc(c1ccccc1)nc2CCNC(c4c(C(=O)N3CCC3)cnn4C)=O)C, micromolar IC50=0.004013
分子名称: 4-(azetidine-1-carbonyl)-2-methyl-N-{2-[(4S)-1-methyl-4-phenyl-4,5-dihydro-1H-imidazol-2-yl]ethyl}-2,5-dihydro-1H-pyrazole-3-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 (1.96 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
5SFN
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BU of 5sfn by Molmil
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c12c(cccc1)n(C)c(n2)CCNC(c4c(C(=O)N3CCC3)cnn4C)=O, micromolar IC50=0.01602
分子名称: 4-(azetidine-1-carbonyl)-1-methyl-N-[2-(1-methyl-1H-benzimidazol-2-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 (2.02 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
5SJD
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BU of 5sjd by Molmil
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(ccnn1c2ccccc2)NC(=O)NCCn3c(cc(n3)C)C, micromolar IC50=>8.112831
分子名称: MAGNESIUM ION, N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N'-(1-phenyl-1H-pyrazol-5-yl)urea, ZINC ION, ...
著者Joseph, C, Benz, J, Flohr, A, Koerner, M, Rudolph, M.G.
登録日2022-02-01
公開日2022-10-12
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (2.16 Å)
主引用文献Crystal Structure of a human phosphodiesterase 10 complex
To be published
5SHZ
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BU of 5shz by Molmil
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH C2(=NN(c1ccccc1)C=CC2=O)c3ccnn3c4cccc(c4)C#C, micromolar IC50=0.004957
分子名称: 3-[1-(3-ethynylphenyl)-1H-pyrazol-5-yl]-1-phenylpyridazin-4(1H)-one, MAGNESIUM ION, ZINC ION, ...
著者Joseph, C, Benz, J, Flohr, A, Koerner, M, Rudolph, M.G.
登録日2022-02-01
公開日2022-10-12
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (2.55 Å)
主引用文献Crystal Structure of a human phosphodiesterase 10 complex
To be published
5SGW
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BU of 5sgw by Molmil
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH C2(=NN(c1ccccc1)CCC2=O)c3ccnn3c4ccccc4, micromolar IC50=0.256978
分子名称: 1-phenyl-3-(1-phenyl-1H-pyrazol-5-yl)-5,6-dihydropyridazin-4(1H)-one, MAGNESIUM ION, ZINC ION, ...
著者Joseph, C, Benz, J, Flohr, A, Koerner, M, Rudolph, M.G.
登録日2022-02-01
公開日2022-10-12
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Crystal Structure of a human phosphodiesterase 10 complex
To be published
5SHB
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BU of 5shb by Molmil
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH C2(=NN(c1ccncc1)C=CC2=O)c3ccnn3c4cccc(c4)Br, micromolar IC50=0.017329
分子名称: 3-[1-(3-bromophenyl)-1H-pyrazol-5-yl]-1-(pyridin-4-yl)pyridazin-4(1H)-one, MAGNESIUM ION, ZINC ION, ...
著者Joseph, C, Benz, J, Flohr, A, Koerner, M, Rudolph, M.G.
登録日2022-02-01
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Crystal Structure of a human phosphodiesterase 10 complex
To be published
5SJA
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BU of 5sja by Molmil
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c13c(cc(s1)C(Nc2cc(nn2C(C)(C)C)C)=O)c(nn3c4ccccc4)COc5ncccc5, micromolar IC50=0.075134
分子名称: MAGNESIUM ION, N-(1-tert-butyl-3-methyl-1H-pyrazol-5-yl)-1-phenyl-3-{[(pyridin-2-yl)oxy]methyl}-1H-thieno[2,3-c]pyrazole-5-carboxamide, ZINC ION, ...
著者Joseph, C, Benz, J, Flohr, A, Koerner, M, Rudolph, M.G.
登録日2022-02-01
公開日2022-10-12
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (2.13 Å)
主引用文献Crystal Structure of a human phosphodiesterase 10 complex
To be published
5SJU
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BU of 5sju by Molmil
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1c(nc(s1)NC(c2c(ncc(n2)C3CC3)Nc4cncnc4)=O)CN5CCCCC5, micromolar IC50=0.03208
分子名称: 6-cyclopropyl-N-{(4S)-4-[(piperidin-1-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl}-3-[(pyrimidin-5-yl)amino]pyrazine-2-carboxamide, MAGNESIUM ION, ZINC ION, ...
著者Joseph, C, Benz, J, Flohr, A, Koerner, M, Rudolph, M.G.
登録日2022-02-01
公開日2022-10-12
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (1.97 Å)
主引用文献Crystal Structure of a human phosphodiesterase 10 complex
To be published
5SKR
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BU of 5skr by Molmil
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH n1c(cc(n1C)NC(c2nn(cc2c3ccncc3)C)=O)c4ncccc4, micromolar IC50=0.124219
分子名称: 1-methyl-N-[1-methyl-3-(pyridin-2-yl)-1H-pyrazol-5-yl]-4-(pyridin-4-yl)-1H-pyrazole-3-carboxamide, MAGNESIUM ION, ZINC ION, ...
著者Joseph, C, Benz, J, Flohr, A, Koerner, M, Rudolph, M.G.
登録日2022-02-01
公開日2022-10-12
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (1.99 Å)
主引用文献Crystal Structure of a human phosphodiesterase 10 complex
To be published
5SG0
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BU of 5sg0 by Molmil
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH N3(c1ccnn1c2ccccc2)CCN(C3=O)CCc4c(oc(n4)c5ccccc5)C, micromolar IC50=0.809009
分子名称: 1-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]-3-(1-phenyl-1H-pyrazol-5-yl)-1,3-dihydro-2H-imidazol-2-one, MAGNESIUM ION, ZINC ION, ...
著者Joseph, C, Benz, J, Flohr, A, Koerner, M, Rudolph, M.G.
登録日2022-02-01
公開日2022-10-12
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (2.06 Å)
主引用文献Crystal Structure of a human phosphodiesterase 10 complex
To be published
5SJR
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BU of 5sjr by Molmil
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c4(c(c1ccc(cc1)c2ccccc2OCC)nc3ccc(cc3c4N[C@@H](C(O)=O)C)F)C#N, micromolar IC50=0.0015665
分子名称: CHLORIDE ION, GLYCEROL, MAGNESIUM ION, ...
著者Joseph, C, Benz, J, Flohr, A, Koerner, M, Rudolph, M.G.
登録日2022-02-01
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Crystal Structure of a human phosphodiesterase 10 complex
To be published
5SKK
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BU of 5skk by Molmil
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(c(cnn1C)NC(c2c(ncc(n2)[C@@H]3COCC3)Nc4cncnc4)=O)C(=O)NC, micromolar IC50=0.011972
分子名称: MAGNESIUM ION, N-[1-methyl-5-(methylcarbamoyl)-1H-pyrazol-4-yl]-6-[(3S)-oxolan-3-yl]-3-[(pyrimidin-5-yl)amino]pyrazine-2-carboxamide, ZINC ION, ...
著者Joseph, C, Benz, J, Flohr, A, Koerner, M, Rudolph, M.G.
登録日2022-02-01
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Crystal Structure of a human phosphodiesterase 10 complex
To be published
5SF8
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BU of 5sf8 by Molmil
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
5SHM
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BU of 5shm by Molmil
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH [C@@H]1(CN(CC1)c2ccc(Cl)cn2)NC(c3c(ncc(n3)C4CC4)OC)=O, micromolar IC50=0.086748
分子名称: MAGNESIUM ION, N-[(3R)-1-(5-chloropyridin-2-yl)pyrrolidin-3-yl]-6-cyclopropyl-3-methoxypyrazine-2-carboxamide, ZINC ION, ...
著者Joseph, C, Benz, J, Flohr, A, Koerner, M, Rudolph, M.G.
登録日2022-02-01
公開日2022-10-12
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (2.26 Å)
主引用文献Crystal Structure of a human phosphodiesterase 10 complex
To be published
5SHC
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CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1ncncc1NC(C4=CC=CN(CCc2c(oc(n2)c3ccccc3)C)C4=O)=O, micromolar IC50=1.1253625
分子名称: 1-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]-2-oxo-N-(pyrimidin-5-yl)-1,2-dihydropyridine-3-carboxamide, MAGNESIUM ION, ZINC ION, ...
著者Joseph, C, Benz, J, Flohr, A, Koerner, M, Rudolph, M.G.
登録日2022-02-01
公開日2022-10-12
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (2.33 Å)
主引用文献Crystal Structure of a human phosphodiesterase 10 complex
To be published

 

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