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PDB: 343 results
5SE9
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BU of 5se9 by Molmil
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1cc(nn2c1nc(c2C)C)OCc3nc(cn3C)c4ccccc4, micromolar IC50=0.007179
Descriptor: (4R)-2,3-dimethyl-6-[(1-methyl-4-phenyl-1H-imidazol-2-yl)methoxy]imidazo[1,2-b]pyridazine, 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 (1.94 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
5SEP
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BU of 5sep by Molmil
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH n2c(c1nc(nn1c(c2)C)CCc3nc(cn3C)C4CCCC4)C, micromolar IC50=0.101481
Descriptor: (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, ...
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 (2.1 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
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
Descriptor: 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, ...
Authors:Joseph, C, Koerner, 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 (2.15 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
5SEL
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BU of 5sel by Molmil
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
Descriptor: 4-(azetidine-1-carbonyl)-1-methyl-N-[1-methyl-3-(pyridin-2-yl)-1H-pyrazol-5-yl]-1H-pyrazole-5-carboxamide, GLYCEROL, MAGNESIUM 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 (2.2 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
5SF3
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BU of 5sf3 by Molmil
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
Descriptor: 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, ...
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 (2.15 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
5SFP
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BU of 5sfp by Molmil
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c3(cn1c(cc(n1)c2ccccc2)cc3)C(=O)Nc4ccnc(c4)Cl, micromolar IC50=0.036749
Descriptor: (8S)-N-(2-chloropyridin-4-yl)-2-phenylpyrazolo[1,5-a]pyridine-6-carboxamide, 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 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
5SFJ
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BU of 5sfj by Molmil
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c2(c(C(=O)NCc1ncccc1)cnn2C)C(=O)Nc4nc3nc(cn3cc4)c5ccccc5, micromolar IC50=0.0118605
Descriptor: 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, ...
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
5SG1
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BU of 5sg1 by Molmil
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
5SGC
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BU of 5sgc by Molmil
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
5SH5
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BU of 5sh5 by Molmil
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c12ccccc1c(c(c(n2)N)C#N)OC3CCCCC3, micromolar IC50=0.465258
Descriptor: 2-amino-4-{[(1S)-cyclohex-2-en-1-yl]oxy}quinoline-3-carbonitrile, MAGNESIUM ION, ZINC ION, ...
Authors:Joseph, C, Benz, J, Flohr, A, Riemer, C, 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
5SIW
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BU of 5siw by Molmil
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH N2C=C(c1nc(nn1C2(C)O)CCc3nc(nn3C)N4CCCC4)C(F)(F)F, micromolar IC50=0.44215
Descriptor: (4S)-5-methyl-2-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}-8-(trifluoromethyl)[1,2,4]triazolo[1,5-c]pyrimidine, 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 (2.13 Å)
Cite:Crystal Structure of a human phosphodiesterase 10 complex
To be published
5SHT
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BU of 5sht by Molmil
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH n2c(n1nc(nc1c(c2C)Cl)CCc3nc(nn3C)N4CCCC4)C, micromolar IC50=0.00941
Descriptor: (4S)-8-chloro-5,7-dimethyl-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, 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 (2.27 Å)
Cite:Crystal Structure of a human phosphodiesterase 10 complex
To be published
5SID
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BU of 5sid by Molmil
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c2c(Cl)c1nc(nn1c(c2Cl)C)CCc4nc3cc(ccc3s4)Cl, micromolar IC50=0.010696
Descriptor: (4S)-6,8-dichloro-2-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-5-methyl[1,2,4]triazolo[1,5-a]pyridine, 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 (1.98 Å)
Cite:Crystal Structure of a human phosphodiesterase 10 complex
To be published
5SJN
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BU of 5sjn by Molmil
Crystal Structure of human phosphodiesterase 10 in complex with 6,8-dichloro-2-[2-(6,7-dimethyl-1H-benzimidazol-2-yl)ethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyridine
Descriptor: (4R)-6,8-dichloro-2-[2-(6,7-dimethyl-1H-benzimidazol-2-yl)ethyl]-5-methyl[1,2,4]triazolo[1,5-a]pyridine, 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:2024-04-03
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Crystal Structure of a human phosphodiesterase 10 complex
To be published
5SIU
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BU of 5siu by Molmil
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c2c(Cl)c1nc(nn1c(c2Cl)C)CCC3=Nc4c(NC3=O)cccc4, micromolar IC50=0.007718
Descriptor: 3-{2-[(4S)-6,8-dichloro-5-methyl[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethyl}quinoxalin-2(1H)-one, 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 (2.01 Å)
Cite:Crystal Structure of a human phosphodiesterase 10 complex
To be published
5SI0
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BU of 5si0 by Molmil
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH n4c(n1c(nc(n1)CCc2nn(c(n2)N3CCCC3)C)cc4C)CCc5nn(c(n5)N6CCCC6)C, micromolar IC50=0.047938
Descriptor: (4R)-7-methyl-2,5-bis{2-[1-methyl-5-(pyrrolidin-1-yl)-1H-1,2,4-triazol-3-yl]ethyl}[1,2,4]triazolo[1,5-c]pyrimidine, 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 (2.27 Å)
Cite:Crystal Structure of a human phosphodiesterase 10 complex
To be published
5SJP
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BU of 5sjp by Molmil
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH N1(CCC1)C(=O)c2c(n(nc2)C)C(=O)Nc3cc(nc(c3)C)NC(NC(OCC)=O)=S, micromolar IC50=0.402697
Descriptor: MAGNESIUM ION, ZINC ION, cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A, ...
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 (2.25 Å)
Cite:Crystal Structure of a human phosphodiesterase 10 complex
To be published
5SGI
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BU of 5sgi by Molmil
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH n2c(nc1[nH]cnc1c2Oc3cc(ccc3)C)N5CCN(c4ncccc4)CC5, micromolar IC50=0.035
Descriptor: 6-(3-methylphenoxy)-2-[4-(pyridin-2-yl)piperazin-1-yl]-9H-purine, GLYCEROL, MAGNESIUM ION, ...
Authors:Joseph, C, Benz, J, Flohr, A, Brunner, M, Rudolph, M.G.
Deposit date:2022-02-01
Release date:2022-10-19
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (1.97 Å)
Cite:Crystal Structure of a human phosphodiesterase 10 complex
To be published
5SFE
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BU of 5sfe by Molmil
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c2(nc1nc(cn1cc2)c3cc(ccc3)F)NC(c4c(cnn4C)C(N(C)C)=O)=O, micromolar IC50=0.011191
Descriptor: MAGNESIUM ION, N~5~-[(2P,4S)-2-(3-fluorophenyl)imidazo[1,2-a]pyrimidin-7-yl]-N~4~,N~4~,1-trimethyl-1H-pyrazole-4,5-dicarboxamide, ZINC ION, ...
Authors:Joseph, C, Gobbi, L, Benz, J, Schlatter, D, Rudolph, M.G.
Deposit date:2022-01-21
Release date:2022-10-19
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (1.86 Å)
Cite:Crystal Structure of a human phosphodiesterase 10 complex
To be published
5SHR
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BU of 5shr by Molmil
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH n1(c(nc(n1)c2ccccc2)N(C)Cc4nn3c(cnc(c3n4)C)C)C, micromolar IC50=1.47052
Descriptor: MAGNESIUM ION, N-{[(4R)-5,8-dimethyl[1,2,4]triazolo[1,5-a]pyrazin-2-yl]methyl}-N,1-dimethyl-3-phenyl-1H-1,2,4-triazol-5-amine, ZINC ION, ...
Authors:Joseph, C, Benz, J, Flohr, A, Rudolph, M.G.
Deposit date:2022-02-01
Release date:2022-10-19
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (1.98 Å)
Cite:Crystal Structure of a human phosphodiesterase 10 complex
To be published
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
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
5SG7
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BU of 5sg7 by Molmil
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
5SGE
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BU of 5sge by Molmil
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
5SGG
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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
5SGL
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BU of 5sgl by Molmil
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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