5SHF
 
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1c(C)nc(c(c1)C)C(=O)Nc4cn2c(cc(n2)c3ccccc3)cc4, micromolar IC50=0.052936 | | Descriptor: | 3,6-dimethyl-N-[(8R)-2-phenylpyrazolo[1,5-a]pyridin-6-yl]pyridine-2-carboxamide, MAGNESIUM ION, ZINC ION, ... | | Authors: | Joseph, C, Benz, J, Flohr, A, 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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5SHW
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c2(cc1nc(nn1cc2)c3ccccc3)CO, micromolar IC50=1.751269 | | Descriptor: | MAGNESIUM ION, ZINC ION, [(4S)-2-phenyl[1,2,4]triazolo[1,5-a]pyridin-7-yl]methanol, ... | | Authors: | Joseph, C, Benz, J, Flohr, A, Rudolph, M.G. | | Deposit date: | 2022-02-01 | | Release date: | 2022-10-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.19 Å) | | Cite: | Crystal Structure of a human phosphodiesterase 10 complex
To be published
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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 | | 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
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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 | | Descriptor: | 4-(azetidine-1-carbonyl)-N-[1-(2,2-difluoroethyl)-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 (2.21 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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5SG8
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(cnc(nc1OCC)N)OCCCC, micromolar IC50=5.076956 | | Descriptor: | 5-butoxy-4-ethoxypyrimidin-2-amine, MAGNESIUM ION, ZINC ION, ... | | Authors: | Joseph, C, Benz, J, Flohr, A, Gruessner, A, 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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5SGP
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c4(c(C(Nc2cc1nc(cn1cc2)c3ccccc3)=O)n(nc4)C)C(=O)N(C)CCOC, micromolar IC50=0.022639 | | Descriptor: | GLYCEROL, MAGNESIUM ION, N~4~-(2-methoxyethyl)-N~4~,1-dimethyl-N~5~-[(4R)-2-phenylimidazo[1,2-a]pyridin-7-yl]-1H-pyrazole-4,5-dicarboxamide, ... | | Authors: | Joseph, C, Benz, J, Flohr, A, Peters, J, Rudolph, M.G. | | Deposit date: | 2022-02-01 | | Release date: | 2022-10-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Crystal Structure of a human phosphodiesterase 10 complex
To be published
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5SH8
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH n1c(cc(n1c2ccccc2)NC(c3c(ccc(n3)C)Nc4cncnc4)=O)C, micromolar IC50=0.007593 | | Descriptor: | 6-methyl-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide, GLYCEROL, MAGNESIUM ION, ... | | Authors: | Joseph, C, Benz, J, Flohr, A, Vieira, E, 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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5SEP
 | | 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
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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 | | 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
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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 | | 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
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5SHN
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(c(cnn1C)C(NCc2ncco2)=O)C(Nc4nc3nc(cn3cc4)c5ccccc5)=O, micromolar IC50=0.016936 | | Descriptor: | MAGNESIUM ION, ZINC ION, cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A, ... | | Authors: | Joseph, C, Benz, J, Flohr, A, Peters, J, Rudolph, M.G. | | Deposit date: | 2022-02-01 | | Release date: | 2022-10-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Crystal Structure of a human phosphodiesterase 10 complex
To be published
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5SI6
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c4(c(C(Nc2cc1nc(cn1cc2C#N)c3ccccc3)=O)n(C)nc4)C(=O)N5CCC5, micromolar IC50=0.025368 | | Descriptor: | 4-(azetidine-1-carbonyl)-N-[(4R)-6-cyano-2-phenylimidazo[1,2-a]pyridin-7-yl]-1-methyl-1H-pyrazole-5-carboxamide, MAGNESIUM ION, ZINC ION, ... | | Authors: | Joseph, C, Benz, J, Flohr, A, Peters, J, 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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5SIN
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c14c(c(nn1c2ncccc2)C)cc(NC(=O)c3ccccc3)s4, micromolar IC50=0.104457 | | Descriptor: | MAGNESIUM ION, N-[3-methyl-1-(pyridin-2-yl)-1H-thieno[2,3-c]pyrazol-5-yl]benzamide, ZINC ION, ... | | Authors: | Joseph, C, Benz, J, Flohr, A, Peters, J, Rudolph, M.G. | | Deposit date: | 2022-02-01 | | Release date: | 2022-10-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Crystal Structure of a human phosphodiesterase 10 complex
To be published
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5SJ7
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c12c4c(ccc1[nH]c(n2)SCc3ncc(c(c3)OC(C)C)C)ncs4, micromolar IC50=0.148637 | | Descriptor: | 7-[({5-methyl-4-[(propan-2-yl)oxy]pyridin-2-yl}methyl)sulfanyl]-8H-imidazo[4,5-g][1,3]benzothiazole, 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 (2.14 Å) | | Cite: | Crystal Structure of a human phosphodiesterase 10 complex
To be published
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5SG5
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH C1(c4c(N=C(N1)CN(C(Nc2ccc(cc2)C)=O)Cc3ccc(cc3)OC)cccc4)=O, micromolar IC50=0.032264 | | Descriptor: | MAGNESIUM ION, N-[(4-methoxyphenyl)methyl]-N'-(4-methylphenyl)-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]urea, 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 (2.17 Å) | | Cite: | Crystal Structure of a human phosphodiesterase 10 complex
To be published
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5SGN
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH n1(nc(nc1CCc3nn2c(nc(c2C)C)c(c3)C(F)(F)F)N4CCCC4)C, micromolar IC50=0.164550 | | Descriptor: | (4S)-2,3-dimethyl-6-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}-7-(trifluoromethyl)imidazo[1,2-b]pyridazine, 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 (2.07 Å) | | Cite: | Crystal Structure of a human phosphodiesterase 10 complex
To be published
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5SH3
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(cc(nn2c1nc(c2C)C)CCc3nc(nn3C)N4CCCC4)[S](C)(=O)=O, micromolar IC50=0.041332 | | Descriptor: | (4S)-8-(methanesulfonyl)-2,3-dimethyl-6-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}imidazo[1,2-b]pyridazine, 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 (1.98 Å) | | Cite: | Crystal Structure of a human phosphodiesterase 10 complex
To be published
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5SJN
 | | 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: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Crystal Structure of a human phosphodiesterase 10 complex
To be published
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5SK3
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH n2(cc(c1ccccc1)nc2CCc5nn3c(nc(c3CO)C4CC4)cc5)C, micromolar IC50=0.655585 | | Descriptor: | MAGNESIUM ION, ZINC ION, cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A, ... | | 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 (2.32 Å) | | Cite: | Crystal Structure of a human phosphodiesterase 10 complex
To be published
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5SKK
 | | 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 | | Descriptor: | 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, ... | | 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 (2.15 Å) | | Cite: | Crystal Structure of a human phosphodiesterase 10 complex
To be published
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5SH7
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH O=C(NC1COC1)c1cc2[nH]c(-c3ccccc3)nc2cc1NC(=O)c1cc(C2CC2)c[nH]c1=O, micromolar IC50=0.012286 | | Descriptor: | 5-[(5-cyclopropyl-2-oxo-1,2-dihydropyridine-3-carbonyl)amino]-N-(oxetan-3-yl)-2-phenyl-1H-benzimidazole-6-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 (2.66 Å) | | Cite: | Crystal Structure of a human phosphodiesterase 10 complex
To be published
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5SHK
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(ncc(c2cccnc12)c3cccnc3)Nc4cccc(n4)C, micromolar IC50=0.911105 | | Descriptor: | MAGNESIUM ION, N-(6-methylpyridin-2-yl)-5-(pyridin-3-yl)-1,7-naphthyridin-8-amine, ZINC ION, ... | | Authors: | Joseph, C, Benz, J, Flohr, A, Jaeschke, G, 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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5SI3
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c4(c(C(Nc2nc1nc(cn1cc2)c3ccccc3)=O)n(nc4)C)C(N5CC(C5)O)=O, micromolar IC50=0.03203425 | | Descriptor: | 1-methyl-5-{[(4R)-2-phenylimidazo[1,2-a]pyrimidin-7-yl]carbamoyl}-1H-pyrazole-4-carboxylic acid, MAGNESIUM ION, ZINC ION, ... | | Authors: | Joseph, C, Benz, J, Flohr, A, Peters, J, Rudolph, M.G. | | Deposit date: | 2022-02-01 | | Release date: | 2022-10-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Crystal Structure of a human phosphodiesterase 10 complex
To be published
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5SIL
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH C(Nc2ccc1[nH]c(nc1c2)c3cc(cc(c3)C)C)(=O)c4c(cnn4C)Cl, micromolar IC50=0.245656 | | Descriptor: | 4-chloro-N-[2-(3,5-dimethylphenyl)-1H-benzimidazol-5-yl]-1-methyl-1H-pyrazole-5-carboxamide, MAGNESIUM ION, ZINC ION, ... | | Authors: | Joseph, C, Benz, J, Flohr, A, Peters, J, Rudolph, M.G. | | Deposit date: | 2022-02-01 | | Release date: | 2022-10-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Crystal Structure of a human phosphodiesterase 10 complex
To be published
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5SHM
 | | 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 | | Descriptor: | MAGNESIUM ION, N-[(3R)-1-(5-chloropyridin-2-yl)pyrrolidin-3-yl]-6-cyclopropyl-3-methoxypyrazine-2-carboxamide, 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 (2.26 Å) | | Cite: | Crystal Structure of a human phosphodiesterase 10 complex
To be published
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