5SGM
| CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c4(c(C(Nc2cc1nc(cn1cc2)c3ccc(cc3)F)=O)n(nc4)C)C(=O)N(C)C, micromolar IC50=0.000250 | Descriptor: | MAGNESIUM ION, N~5~-[(4R)-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-7-yl]-N~4~,N~4~,1-trimethyl-1H-pyrazole-4,5-dicarboxamide, 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 (2.2 Å) | Cite: | Crystal Structure of a human phosphodiesterase 10 complex To be published
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5SGS
| CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1nc(ccc1)N4C[C@@H](CCc3nc2ccccc2nc3C)CC4, micromolar IC50=0.102832 | Descriptor: | 2-methyl-3-{2-[(3S)-1-(pyridin-2-yl)pyrrolidin-3-yl]ethyl}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 (2.03 Å) | Cite: | Crystal Structure of a human phosphodiesterase 10 complex To be published
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5SH5
| 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
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5SHJ
| CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH C(N1CCC1)(=O)c2c(n(C)nc2)C(Nc3cccc(c3)C(Nc4ccccc4)=O)=O, micromolar IC50=0.016507 | Descriptor: | 4-(azetidine-1-carbonyl)-1-methyl-N-[3-(phenylcarbamoyl)phenyl]-1H-pyrazole-5-carboxamide, GLYCEROL, MAGNESIUM 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 (2.3 Å) | Cite: | Crystal Structure of a human phosphodiesterase 10 complex To be published
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5SI9
| CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c12nc(cn1ccc(n2)NC(c3c(cnn3C)C(NCCO)=O)=O)c4ccccc4, micromolar IC50=0.054287 | Descriptor: | MAGNESIUM ION, N~4~-(2-hydroxyethyl)-1-methyl-N~5~-[(4R)-2-phenylimidazo[1,2-a]pyrimidin-7-yl]-1H-pyrazole-4,5-dicarboxamide, 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 (2.01 Å) | Cite: | Crystal Structure of a human phosphodiesterase 10 complex To be published
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5SIQ
| CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH [S](N3CCN(c2nc1ccccc1nc2CC)CC3)(c4ccc(cc4)C)(=O)=O, micromolar IC50=0.226614 | Descriptor: | 2-ethyl-3-[4-(4-methylbenzene-1-sulfonyl)piperazin-1-yl]quinoxaline, GLYCEROL, MAGNESIUM 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 (1.97 Å) | Cite: | Crystal Structure of a human phosphodiesterase 10 complex To be published
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5SJ9
| 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 | Descriptor: | (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, ... | 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 (2.39 Å) | Cite: | Crystal Structure of a human phosphodiesterase 10 complex To be published
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5SJQ
| CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c12cc(ccc1nc(c(n2)C)C)Cl, micromolar IC50=8.35762 | Descriptor: | 6-chloro-2,3-dimethylquinoxaline, MAGNESIUM ION, ZINC ION, ... | Authors: | Joseph, C, Benz, J, Flohr, A, Kumagai, Y, Rudolph, M.G. | Deposit date: | 2022-02-01 | Release date: | 2022-10-12 | Last modified: | 2024-10-16 | Method: | X-RAY DIFFRACTION (2.12 Å) | Cite: | Crystal Structure of a human phosphodiesterase 10 complex To be published
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5SI2
| CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(nc(ccc1Nc2cncnc2)C3CC3)C(N[C@H]4CN(CC4)c5ccccn5)=O, micromolar IC50=0.007466 | Descriptor: | 6-cyclopropyl-N-[(3R)-1-(pyridin-2-yl)pyrrolidin-3-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide, 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 (2.4 Å) | Cite: | Crystal Structure of a human phosphodiesterase 10 complex To be published
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5SIM
| CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH C(=O)(N1CCCC1C)c5c(C(Nc3cc2nc(cn2cc3)c4ccccc4)=O)n(nc5)C, micromolar IC50=0.000107 | Descriptor: | 1-methyl-4-[(2R)-2-methylpyrrolidine-1-carbonyl]-N-[(4R)-2-phenylimidazo[1,2-a]pyridin-7-yl]-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 (1.75 Å) | Cite: | Crystal Structure of a human phosphodiesterase 10 complex To be published
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5SIW
| 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
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5SJD
| CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(ccnn1c2ccccc2)NC(=O)NCCn3c(cc(n3)C)C, micromolar IC50=>8.112831 | Descriptor: | MAGNESIUM ION, N-[2-(3,5-dimethyl-1H-pyrazol-1-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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5SJT
| CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c4(c(C(Nc2cc1nc(cn1cc2)c3ccccc3)=O)n(nc4)C)C(N(C)C)=O, micromolar IC50=0.000153 | Descriptor: | CHLORIDE ION, GLYCEROL, MAGNESIUM 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 (2.1 Å) | Cite: | Crystal Structure of a human phosphodiesterase 10 complex To be published
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5SK5
| CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH C(=O)(N1CCOCC1)c5c(C(Nc3cc2nc(cn2cc3)c4ccccc4)=O)n(nc5)C, micromolar IC50=0.000072 | Descriptor: | 1-methyl-4-(morpholine-4-carbonyl)-N-[(4R)-2-phenylimidazo[1,2-a]pyridin-7-yl]-1H-pyrazole-5-carboxamide, GLYCEROL, MAGNESIUM 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 (1.95 Å) | Cite: | Crystal Structure of a human phosphodiesterase 10 complex To be published
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5SKN
| 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 | Descriptor: | CHLORIDE ION, MAGNESIUM ION, N-(3-{3-[1-(2-fluorophenyl)-1H-pyrazol-5-yl]-4-oxopyridazin-1(4H)-yl}phenyl)acetamide, ... | 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 (1.9 Å) | Cite: | Crystal Structure of a human phosphodiesterase 10 complex To be published
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5SE0
| CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(cc(nn1CCO)c2ccccn2)NC(c3nc(ccc3Nc4cncnc4)C5CC5)=O, micromolar IC50=0.002253 | Descriptor: | 6-cyclopropyl-N-[1-(2-hydroxyethyl)-3-(pyridin-2-yl)-1H-pyrazol-5-yl]-3-[(pyrimidin-5-yl)amino]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 (2.01 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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5SK9
| CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH COc1cccc2nc(Cl)c(C)nc12, micromolar IC50=7.99191 | Descriptor: | 2-chloro-5-methoxy-3-methylquinoxaline, MAGNESIUM ION, ZINC ION, ... | Authors: | Joseph, C, Benz, J, Flohr, A, Boehringer, M, Rudolph, M.G. | Deposit date: | 2022-02-01 | Release date: | 2022-10-12 | Last modified: | 2024-10-16 | Method: | X-RAY DIFFRACTION (2.82 Å) | Cite: | Crystal Structure of a human phosphodiesterase 10 complex To be published
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5SKP
| CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c14c(cc(s1)C(N2CCN(CC2)c3c(OC)cccc3)=O)c(nn4c5ccccc5)C, micromolar IC50=0.229 | Descriptor: | GLYCEROL, 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 Å) | Cite: | Crystal Structure of a human phosphodiesterase 10 complex To be published
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5SE5
| CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c4ncc(Nc1ncc(nc1C(Nc2c(n(C)nc2)C(=O)NC)=O)C3CC3)cn4, micromolar IC50=0.0069268 | Descriptor: | 6-cyclopropyl-N-[1-methyl-5-(methylcarbamoyl)-1H-pyrazol-4-yl]-3-[(pyrimidin-5-yl)amino]pyrazine-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 (2.08 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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5SEO
| CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH N1(C(c2c(C1=O)cccc2)=O)CCc3c([nH]c(n3)c4ccccc4)C, micromolar IC50=0.088095 | Descriptor: | 2-[2-(4-methyl-2-phenyl-1H-imidazol-5-yl)ethyl]-1H-isoindole-1,3(2H)-dione, MAGNESIUM ION, ZINC ION, ... | Authors: | Joseph, 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 (2.1 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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5SF6
| CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH N1(CCCC1)c2nn(c(n2)CCc4nn3c(nc(c3C)C)c(n4)NC(C)C)C, micromolar IC50=0.002775 | Descriptor: | (8S)-6,7-dimethyl-2-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}-N-(propan-2-yl)imidazo[2,1-f][1,2,4]triazin-4-amine, 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 (2.03 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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5SFN
| 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 | Descriptor: | 4-(azetidine-1-carbonyl)-1-methyl-N-[2-(1-methyl-1H-benzimidazol-2-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 (2.02 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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5SEK
| CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1ccc2c(c1)nc(c(n2)C)CCc3nc(cn3C)c4ccccc4, micromolar IC50=0.005172 | Descriptor: | 2-methyl-3-[2-(1-methyl-4-phenyl-1H-imidazol-2-yl)ethyl]quinoxaline, 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 (2.15 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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5SF1
| CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1cc(nn2c1nc(c2C)C(F)F)C#Cc3nc(cn3C)c4ccccc4, micromolar IC50=0.001029 | Descriptor: | (4S)-2-(difluoromethyl)-3-methyl-6-[(1-methyl-4-phenyl-1H-imidazol-2-yl)ethynyl]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 (2.11 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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5SG4
| CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH N(C(=O)c1c(cnn1C)C(=O)N)c3ccc2[nH]c(nc2c3)c4cccc(c4)Cl, micromolar IC50=0.009485 | Descriptor: | MAGNESIUM ION, N~5~-[2-(3-chlorophenyl)-1H-benzimidazol-5-yl]-1-methyl-1H-pyrazole-4,5-dicarboxamide, 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 (2.3 Å) | Cite: | Crystal Structure of a human phosphodiesterase 10 complex To be published
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