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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5SGF
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(c(C(OCC)=O)cnn1C)C(NCCC)=O, micromolar IC50=6.982255 | | Descriptor: | GLYCEROL, 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 (2.3 Å) | | Cite: | Crystal Structure of a human phosphodiesterase 10 complex
To be published
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5SF4
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(cc(nn1CCN(C)C)c2ccccn2)NC(c3nc(ccc3Nc4cncnc4)C5CC5)=O, micromolar IC50=0.001046 | | Descriptor: | 6-cyclopropyl-N-{1-[2-(dimethylamino)ethyl]-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 (2.25 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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5SFL
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1ncc(cn1)Nc3ncc(C2CC2)nc3C(=O)Nc4c(C(NCC(C)(O)C)=O)n(nc4)C, micromolar IC50=0.0032582 | | Descriptor: | 6-cyclopropyl-N-{5-[(2-hydroxy-2-methylpropyl)carbamoyl]-1-methyl-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 (2.13 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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5SE7
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH n2(c(c(C(=O)N1CCC1)cn2)C(Nc4cc3nc(nn3cc4)c5ccccc5)=O)C, micromolar IC50=0.00054035 | | Descriptor: | 4-(azetidine-1-carbonyl)-1-methyl-N-[(4S)-2-phenyl[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1H-pyrazole-5-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 (2.17 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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5Q0L
 | | Ligand binding to FARNESOID-X-RECEPTOR | | Descriptor: | (2S)-N,2-dicyclohexyl-2-{2-[4-(hydroxymethyl)phenyl]-1H-benzimidazol-1-yl}acetamide, Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3 | | Authors: | Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K. | | Deposit date: | 2017-05-31 | | Release date: | 2017-07-05 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J. Comput. Aided Mol. Des., 32, 2018
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5Q0Y
 | | Ligand binding to FARNESOID-X-RECEPTOR | | Descriptor: | (2S)-N,2-dicyclohexyl-2-{5,6-difluoro-2-[6-(1H-pyrazol-1-yl)pyridin-3-yl]-1H-benzimidazol-1-yl}acetamide, Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3 | | Authors: | Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K. | | Deposit date: | 2017-05-31 | | Release date: | 2017-07-05 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J. Comput. Aided Mol. Des., 32, 2018
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5Q1F
 | | Ligand binding to FARNESOID-X-RECEPTOR | | Descriptor: | Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3, trans-4-({(2S)-2-cyclohexyl-2-[2-(2,6-dimethoxypyridin-3-yl)-5-fluoro-1H-benzimidazol-1-yl]acetyl}amino)cyclohexane-1-carboxylic acid | | Authors: | Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K. | | Deposit date: | 2017-05-31 | | Release date: | 2017-07-05 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J. Comput. Aided Mol. Des., 32, 2018
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5Q0U
 | | Ligand binding to FARNESOID-X-RECEPTOR | | Descriptor: | Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3, trans-4-({(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexylacetyl}amino)cyclohexyl hydrogen sulfate | | Authors: | Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K. | | Deposit date: | 2017-05-31 | | Release date: | 2017-07-05 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J. Comput. Aided Mol. Des., 32, 2018
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5Q1C
 | | Ligand binding to FARNESOID-X-RECEPTOR | | Descriptor: | (2S)-2-cyclohexyl-2-[2-(2,6-dimethoxypyridin-3-yl)-5,6-difluoro-1H-benzimidazol-1-yl]-N-(trans-4-hydroxycyclohexyl)acetamide, Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3 | | Authors: | Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K. | | Deposit date: | 2017-05-31 | | Release date: | 2017-07-05 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J. Comput. Aided Mol. Des., 32, 2018
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5Q0O
 | | Ligand binding to FARNESOID-X-RECEPTOR | | Descriptor: | (2S)-2-{2-[4-(benzenecarbonyl)phenyl]-1H-benzimidazol-1-yl}-N,2-dicyclohexylacetamide, Bile acid receptor, CHLORIDE ION, ... | | Authors: | Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K. | | Deposit date: | 2017-05-31 | | Release date: | 2017-07-05 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J. Comput. Aided Mol. Des., 32, 2018
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5Q14
 | | Ligand binding to FARNESOID-X-RECEPTOR | | Descriptor: | 4-{(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexylethoxy}-3-fluorobenzoic acid, Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3 | | Authors: | Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K. | | Deposit date: | 2017-05-31 | | Release date: | 2017-07-05 | | Last modified: | 2021-11-17 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J. Comput. Aided Mol. Des., 32, 2018
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5SEN
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c4(c(C(=O)Nc3cn(c2nc1ccccc1cc2)cn3)n(C)nc4)C(=O)N5CCC5, micromolar IC50=0.000697 | | Descriptor: | 4-(azetidine-1-carbonyl)-1-methyl-N-[1-(quinolin-2-yl)-1H-imidazol-4-yl]-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 (2.04 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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5SE2
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1ccc2c(c1)nc(cc2)CCc3nc(cn3C)c4ccccc4, micromolar IC50=0.093936 | | Descriptor: | 2-[2-(1-methyl-4-phenyl-1H-imidazol-2-yl)ethyl]quinoline, 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 (2.2 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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5SEM
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1cc(nn2c1nc(c2C)C(F)(F)F)CCc3nc(cn3C)c4ccccc4, micromolar IC50=0.0038755 | | Descriptor: | (4S)-3-methyl-6-[2-(1-methyl-4-phenyl-1H-imidazol-2-yl)ethyl]-2-(trifluoromethyl)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 (2.1 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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5SF2
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(c(ccc(n1)C2CC2)Nc3cncnc3)C(Nc4ccc5c(c4)C(NC5)=O)=O, micromolar IC50=0.019496 | | Descriptor: | 6-cyclopropyl-N-(3-oxo-2,3-dihydro-1H-isoindol-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 (2.02 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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5SF9
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1ccc2c(c1)nc(c(n2)C)OCc3nc(cn3C)c4ccccc4, micromolar IC50=0.004192 | | Descriptor: | 2-methyl-3-{[(4R)-1-methyl-4-phenyl-4,5-dihydro-1H-imidazol-2-yl]methoxy}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 (2.37 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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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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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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5SE6
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(nc4c(c(n1)OCc2nc(cn2C)c3ccccc3)ncn4C)C, micromolar IC50=0.099277 | | Descriptor: | 2,9-dimethyl-6-[(1-methyl-4-phenyl-1H-imidazol-2-yl)methoxy]-9H-purine, 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 (1.95 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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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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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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