5SFH
 
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH N(C1CC1)(C)c2nn(c(n2)CCc4nn3c(cnc(c3n4)C)C)C, micromolar IC50=0.042255 | | Descriptor: | MAGNESIUM ION, N-cyclopropyl-5-{2-[(4S)-5,8-dimethyl[1,2,4]triazolo[1,5-a]pyrazin-2-yl]ethyl}-N,1-dimethyl-1H-1,2,4-triazol-3-amine, ZINC ION, ... | | Authors: | Joseph, C, Flohr, A, Benz, J, Schlatter, D, Rudolph, M.G. | | Deposit date: | 2022-01-21 | | Release date: | 2022-10-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.29 Å) | | Cite: | 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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5SFF
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1cc(nn2c1nc(c2CO)C)C#Cc3nc(cn3C)c4ccccc4, micromolar IC50=0.00103 | | Descriptor: | MAGNESIUM ION, ZINC ION, cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A, ... | | Authors: | Joseph, C, Groebke-Zbinden, K, Benz, J, Schlatter, D, Rudolph, M.G. | | Deposit date: | 2022-01-21 | | Release date: | 2022-10-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.16 Å) | | Cite: | 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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5SFG
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(nc(ccc1Nc2cncnc2)C3CC3)C(N[C@H]5CN(c4ccc(cn4)Cl)CC5)=O, micromolar IC50=0.006043 | | Descriptor: | MAGNESIUM ION, N-[(3R)-1-(5-chloropyridin-2-yl)pyrrolidin-3-yl]-6-cyclopropyl-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide, ZINC ION, ... | | Authors: | Joseph, C, Groebke-Zbinden, K, Benz, J, Schlatter, D, Rudolph, M.G. | | Deposit date: | 2022-01-21 | | Release date: | 2022-10-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.31 Å) | | Cite: | 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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5SFK
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(nc(ccc1Nc2cncnc2)C3CC3)C(=O)Nc4nn(CC(F)(F)F)cc4, micromolar IC50=0.00639 | | Descriptor: | 6-cyclopropyl-3-[(pyrimidin-5-yl)amino]-N-[1-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl]pyridine-2-carboxamide, MAGNESIUM ION, ZINC ION, ... | | Authors: | Joseph, C, Rodriguez-Sarmiento, R.M, Benz, J, Schlatter, D, Rudolph, M.G. | | Deposit date: | 2022-01-21 | | Release date: | 2022-10-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.33 Å) | | Cite: | 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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5SFM
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH n3cn1c(nc(n1)c2ccccc2)cc3NC(=O)c5c(C(=O)N4CCOCC4)cnn5C, micromolar IC50=0.0012349 | | Descriptor: | 1-methyl-4-(morpholine-4-carbonyl)-N-[(4S)-2-phenyl[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-1H-pyrazole-5-carboxamide, MAGNESIUM ION, ZINC ION, ... | | Authors: | Joseph, C, Lerner, C, Benz, J, Schlatter, D, Rudolph, M.G. | | Deposit date: | 2022-01-21 | | Release date: | 2022-10-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.16 Å) | | Cite: | 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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5SFS
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH n2c(C)c1nc(nn1c(c2)C)CCc3nc(nn3C)N4CC[C@@H](C4)C, micromolar IC50=0.012855 | | Descriptor: | (4S)-5,8-dimethyl-2-(2-{1-methyl-3-[(3S)-3-methylpyrrolidin-1-yl]-1H-1,2,4-triazol-5-yl}ethyl)[1,2,4]triazolo[1,5-a]pyrazine, MAGNESIUM ION, ZINC ION, ... | | Authors: | Joseph, C, Flohr, A, Benz, J, Schlatter, D, Rudolph, M.G. | | Deposit date: | 2022-01-21 | | Release date: | 2022-10-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | 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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5SFW
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH n4c(CC)n1c(nc(n1)CCc2nc(nn2C)N3CCCC3)c(c4)C, micromolar IC50=0.004899 | | Descriptor: | (4R)-5-ethyl-8-methyl-2-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}[1,2,4]triazolo[1,5-c]pyrimidine, MAGNESIUM ION, ZINC ION, ... | | Authors: | Joseph, C, Lerner, C, Benz, J, Schlatter, D, Rudolph, M.G. | | Deposit date: | 2022-01-21 | | Release date: | 2022-10-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | 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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5SFV
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH n2(c(c(C(N1CCC1)=O)cn2)C(Nc4nn(C3CCCC3)cc4)=O)C, micromolar IC50=0.075252 | | Descriptor: | 4-(azetidine-1-carbonyl)-N-(1-cyclopentyl-1H-pyrazol-3-yl)-1-methyl-1H-pyrazole-5-carboxamide, MAGNESIUM ION, ZINC ION, ... | | Authors: | Joseph, C, Peters, J.U, Benz, J, Schlatter, D, Rudolph, M.G. | | Deposit date: | 2022-01-21 | | Release date: | 2022-10-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.41 Å) | | Cite: | 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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5SFZ
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(ccnn1c2ccccc2)NC(=O)NCCc3c(oc(n3)c4ccccc4)C, micromolar IC50=0.843056 | | Descriptor: | MAGNESIUM ION, N-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]-N'-(1-phenyl-1H-pyrazol-5-yl)urea, ZINC ION, ... | | Authors: | Joseph, C, Benz, J, Flohr, A, Koerner, M, Rudolph, M.G. | | Deposit date: | 2022-02-01 | | Release date: | 2022-10-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.16 Å) | | Cite: | Crystal Structure of a human phosphodiesterase 10 complex
To be published
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5SFY
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH n2c(c1nc(nn1c(c2)C)C=Cc3nc(nn3C)c4c[nH]nc4)C, micromolar IC50=0.22176 | | Descriptor: | (4S)-5,8-dimethyl-2-{(E)-2-[1-methyl-3-(1H-pyrazol-4-yl)-1H-1,2,4-triazol-5-yl]ethenyl}[1,2,4]triazolo[1,5-a]pyrazine, MAGNESIUM ION, ZINC ION, ... | | Authors: | Joseph, C, Flohr, A, Benz, J, Schlatter, D, Rudolph, M.G. | | Deposit date: | 2022-01-21 | | Release date: | 2022-10-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | 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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5SG1
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH n2c1ccc5c(n1nc2CCc3nc(nn3C)N4CCCC4)cccc5, micromolar IC50=0.029195 | | Descriptor: | (10R)-2-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}[1,2,4]triazolo[1,5-a]quinoline, MAGNESIUM ION, ZINC ION, ... | | Authors: | Joseph, C, Benz, J, Flohr, A, Lerner, C, Rudolph, M.G. | | Deposit date: | 2022-02-01 | | Release date: | 2022-10-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.41 Å) | | Cite: | Crystal Structure of a human phosphodiesterase 10 complex
To be published
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5SG7
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH N1=C(C(=O)C=CN1c2cccc(c2)C(F)(F)F)c3ccnn3c4c(cccc4)F, micromolar IC50=0.07 | | Descriptor: | 3-[1-(2-fluorophenyl)-1H-pyrazol-5-yl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4(1H)-one, MAGNESIUM ION, ZINC ION, ... | | Authors: | Joseph, C, Benz, J, Flohr, A, Brunner, M, Rudolph, M.G. | | Deposit date: | 2022-02-01 | | Release date: | 2022-10-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal Structure of a human phosphodiesterase 10 complex
To be published
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5SGC
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH n3cn1c(nc(n1)N2CCOCC2)cc3NC(c4c(cnn4C)C(N5CCC5)=O)=O, micromolar IC50=0.004831 | | Descriptor: | 4-(azetidine-1-carbonyl)-1-methyl-N-[(4S)-2-(morpholin-4-yl)[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-1H-pyrazole-5-carboxamide, MAGNESIUM ION, ZINC ION, ... | | Authors: | Joseph, C, Benz, J, Flohr, A, Lerner, C, Rudolph, M.G. | | Deposit date: | 2022-02-01 | | Release date: | 2022-10-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Crystal Structure of a human phosphodiesterase 10 complex
To be published
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5SGE
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c12c(cccc1)NC(n3c2ncc3)=O, micromolar IC50=7.776412 | | Descriptor: | (4R,10aP)-imidazo[1,2-c]quinazolin-5(6H)-one, MAGNESIUM ION, ZINC ION, ... | | Authors: | Joseph, C, Benz, J, Flohr, A, Hunkeler, W, Rudolph, M.G. | | Deposit date: | 2022-02-01 | | Release date: | 2022-10-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal Structure of a human phosphodiesterase 10 complex
To be published
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5SDX
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(cccc(n1)CCc2nc(cn2C)c3ccccc3)N4CCOCC4, micromolar IC50=3.142777 | | Descriptor: | 4-(6-{2-[(4S)-1-methyl-4-phenyl-4,5-dihydro-1H-imidazol-2-yl]ethyl}pyridin-2-yl)morpholine, MAGNESIUM ION, ZINC ION, ... | | Authors: | Joseph, C, Groebke-Zbinden, K, Benz, J, Schlatter, D, Rudolph, M.G. | | Deposit date: | 2022-01-21 | | Release date: | 2022-10-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.19 Å) | | Cite: | 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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5SEF
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(nn(c(n1)CCc2nn3c(n2)c(c(nc3C)C)C)C)N4CCCC4, micromolar IC50=0.013626 | | Descriptor: | (4R)-5,7,8-trimethyl-2-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}[1,2,4]triazolo[1,5-c]pyrimidine, MAGNESIUM ION, ZINC ION, ... | | Authors: | Joseph, C, Lerner, C, Benz, J, Schlatter, D, Rudolph, M.G. | | Deposit date: | 2022-01-21 | | Release date: | 2022-10-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.29 Å) | | Cite: | 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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5SEU
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c2(cn1nc(nc1cc2)CCc3nc(nn3C)N4CCCC4)C(F)(F)F, micromolar IC50=0.541196 | | Descriptor: | (4R)-2-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}-6-(trifluoromethyl)[1,2,4]triazolo[1,5-a]pyridine, MAGNESIUM ION, ZINC ION, ... | | Authors: | Joseph, C, Lerner, C, Benz, J, Schlatter, D, Rudolph, M.G. | | Deposit date: | 2022-01-21 | | Release date: | 2022-10-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | 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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5SGG
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c12cc4c(cc1[nH]c(n2)SCc3c(C)c(c(cn3)C)Cl)OCC4, micromolar IC50=0.359161 | | Descriptor: | 2-{[(4-chloro-3,5-dimethylpyridin-2-yl)methyl]sulfanyl}-6,7-dihydro-1H-furo[2,3-f]benzimidazole, MAGNESIUM ION, ZINC ION, ... | | Authors: | Joseph, C, Benz, J, Flohr, A, Krasso, A, Rudolph, M.G. | | Deposit date: | 2022-02-01 | | Release date: | 2022-10-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Crystal Structure of a human phosphodiesterase 10 complex
To be published
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5SGL
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(ccc(cc1)[C@H](OCC)C(=O)NN=Cc2cc(c(Br)c(c2)OC)OC)n3nccc3, micromolar IC50=0.001626 | | Descriptor: | (2S)-N'-[(E)-(4-bromo-3,5-dimethoxyphenyl)methylidene]-2-ethoxy-2-[4-(1H-pyrazol-1-yl)phenyl]acetohydrazide, MAGNESIUM ION, ZINC ION, ... | | Authors: | Joseph, C, Benz, J, Flohr, A, Groebke-Zbinden, K, Rudolph, M.G. | | Deposit date: | 2022-02-01 | | Release date: | 2022-10-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | Crystal Structure of a human phosphodiesterase 10 complex
To be published
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5SGK
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH [C@@H]2(Cc1nc(cn1CC2)c3ccccc3C)NC(=O)c5c(C(=O)N4CCC4)cnn5C, micromolar IC50=0.007851 | | Descriptor: | 4-(azetidine-1-carbonyl)-1-methyl-N-[(4R,7R)-2-(2-methylphenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-yl]-1H-pyrazole-5-carboxamide, MAGNESIUM ION, ZINC ION, ... | | Authors: | Joseph, C, Benz, J, Flohr, A, Bleicher, K, Rudolph, M.G. | | Deposit date: | 2022-02-01 | | Release date: | 2022-10-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.13 Å) | | Cite: | Crystal Structure of a human phosphodiesterase 10 complex
To be published
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5SFC
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(c(cnn1C)C(Nc3nc2nc(cn2cc3)c4ccccc4)=O)C(N5CCC5)=O, micromolar IC50=2.191865 | | Descriptor: | 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, ... | | Authors: | Joseph, C, Peters, J.U, Benz, J, Schlatter, D, Rudolph, M.G. | | Deposit date: | 2022-01-21 | | Release date: | 2022-10-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.18 Å) | | Cite: | 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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5SFU
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c2(c(Nc1cncnc1)ccc(n2)C3CC3)C(Nc5c(C(N4CCCC4)=O)ccnc5)=O, micromolar IC50=0.018722 | | Descriptor: | 6-cyclopropyl-3-[(pyrimidin-5-yl)amino]-N-[4-(pyrrolidine-1-carbonyl)pyridin-3-yl]pyridine-2-carboxamide, MAGNESIUM ION, ZINC ION, ... | | Authors: | Joseph, C, Groebke-Zbinden, K, Benz, J, Schlatter, D, Rudolph, M.G. | | Deposit date: | 2022-01-21 | | Release date: | 2022-10-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | 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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5SG9
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(cc(nc(n1)C=Cc3nc2ccccc2cc3)C)N4CCCC4, micromolar IC50=0.536555 | | Descriptor: | 2-{(E)-2-[4-methyl-6-(pyrrolidin-1-yl)pyrimidin-2-yl]ethenyl}quinoline, MAGNESIUM ION, ZINC ION, ... | | Authors: | Joseph, C, Benz, J, Flohr, A, Neidhart, W, Rudolph, M.G. | | Deposit date: | 2022-02-01 | | Release date: | 2022-10-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.13 Å) | | Cite: | Crystal Structure of a human phosphodiesterase 10 complex
To be published
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5SGR
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1cc(ccc1)c2cn(c(n2)COc4nc3cc(ccc3nc4Cl)C)C, micromolar IC50=0.005058 | | Descriptor: | 2-chloro-3-[(1-methyl-4-phenyl-1H-imidazol-2-yl)methoxy]quinoxaline, MAGNESIUM ION, ZINC ION, ... | | Authors: | Joseph, C, Benz, J, Flohr, A, Groebke-Zbinden, K, Rudolph, M.G. | | Deposit date: | 2022-02-01 | | Release date: | 2022-10-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.04 Å) | | Cite: | Crystal Structure of a human phosphodiesterase 10 complex
To be published
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5SGV
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH C1(=NN(C=CC1=O)Cc2ccccc2)c3ccnn3c4ccccc4, micromolar IC50=0.093977 | | Descriptor: | 1-benzyl-3-(1-phenyl-1H-pyrazol-5-yl)pyridazin-4(1H)-one, GLYCEROL, MAGNESIUM ION, ... | | Authors: | Joseph, C, Benz, J, Flohr, A, Koerner, M, Rudolph, M.G. | | Deposit date: | 2022-02-01 | | Release date: | 2022-10-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal Structure of a human phosphodiesterase 10 complex
To be published
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