5SEL
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5sel by Molmil](/molmil-images/mine/5sel) | Crystal Structure of human phosphodiesterase 10 in complex with 4-(azetidine-1-carbonyl)-2-methyl-N-(2-methyl-5-pyridin-2-ylpyrazol-3-yl)pyrazole-3-carboxamide | 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: | 2024-04-03 | 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
|
|
5SF2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5sf2 by Molmil](/molmil-images/mine/5sf2) | Crystal Structure of human phosphodiesterase 10 in complex with 6-cyclopropyl-N-(3-oxo-1,2-dihydroisoindol-5-yl)-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide | 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: | 2024-04-03 | 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
|
|
5SF3
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5sf3 by Molmil](/molmil-images/mine/5sf3) | Crystal Structure of human phosphodiesterase 10 in complex with 2-methyl-3-N-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)-4-N-(1H-pyrazol-5-ylmethyl)pyrazole-3,4-dicarboxamide | 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: | 2024-04-03 | 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
|
|
5SF9
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5sf9 by Molmil](/molmil-images/mine/5sf9) | Crystal Structure of human phosphodiesterase 10 in complex with 2-methyl-3-[(1-methyl-4-phenylimidazol-2-yl)methoxy]quinoxaline | 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: | 2024-04-03 | 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
|
|
5SFJ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5sfj by Molmil](/molmil-images/mine/5sfj) | Crystal Structure of human phosphodiesterase 10 in complex with 2-methyl-3-N-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)-4-N-(pyridin-2-ylmethyl)pyrazole-3,4-dicarboxamide | 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: | 2024-04-03 | 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
|
|
5SFQ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5sfq by Molmil](/molmil-images/mine/5sfq) | Crystal Structure of human phosphodiesterase 10 in complex with 4-(azetidine-1-carbonyl)-N-[1-(2,2-difluoroethyl)pyrazol-3-yl]-2-methylpyrazole-3-carboxamide | 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: | 2024-04-03 | 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
|
|
5SE9
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5se9 by Molmil](/molmil-images/mine/5se9) | Crystal Structure of human phosphodiesterase 10 in complex with 2,3-dimethyl-6-[(1-methyl-4-phenylimidazol-2-yl)methoxy]imidazo[1,2-b]pyridazine | 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: | 2024-04-03 | 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
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5sep by Molmil](/molmil-images/mine/5sep) | Crystal Structure of human phosphodiesterase 10 in complex with 2-[2-(4-cyclopentyl-1-methylimidazol-2-yl)ethyl]-5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazine | 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: | 2024-04-03 | 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
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5sf8 by Molmil](/molmil-images/mine/5sf8) | Crystal Structure of human phosphodiesterase 10 in complex with 4-(azetidine-1-carbonyl)-2-methyl-N-[2-(5-phenyl-2-pyridin-2-yl-1,2,4-triazol-3-yl)ethyl]pyrazole-3-carboxamide | 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: | 2024-04-03 | 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
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5sfp by Molmil](/molmil-images/mine/5sfp) | Crystal Structure of human phosphodiesterase 10 in complex with N-(2-chloropyridin-4-yl)-2-phenylpyrazolo[1,5-a]pyridine-6-carboxamide | 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: | 2024-04-03 | 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
|
|
5SDY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5sdy by Molmil](/molmil-images/mine/5sdy) | Crystal Structure of human phosphodiesterase 10 in complex with 6-cyclopropyl-N-[5-(dimethylcarbamoyl)-1-(2-methoxyethyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide | Descriptor: | 6-cyclopropyl-N-[5-(dimethylcarbamoyl)-1-(2-methoxyethyl)-1H-pyrazol-4-yl]-3-[(pyrimidin-5-yl)amino]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: | 2024-04-03 | 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
|
|
5SDU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5sdu by Molmil](/molmil-images/mine/5sdu) | Crystal Structure of human phosphodiesterase 10 in complex with 5-methyl-4-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]-2-phenyl-1,3-oxazole | Descriptor: | 5-methyl-4-[2-(1-methyl-4-phenyl-1H-imidazol-2-yl)ethyl]-2-phenyl-1,3-oxazole, 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: | 2024-04-03 | 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
|
|
5SDV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5sdv by Molmil](/molmil-images/mine/5sdv) | Crystal Structure of human phosphodiesterase 10 in complex with 2-methyl-4-N-(1,3-oxazol-4-ylmethyl)-3-N-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)pyrazole-3,4-dicarboxamide | Descriptor: | 1-methyl-N~4~-[(1,3-oxazol-4-yl)methyl]-N~5~-[(4R)-2-phenylimidazo[1,2-a]pyrimidin-7-yl]-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: | 2024-04-03 | 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
|
|
5SDW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5sdw by Molmil](/molmil-images/mine/5sdw) | Crystal Structure of human phosphodiesterase 10 in complex with 4-N,4-N,2-trimethyl-3-N-(2-phenyl-1H-benzimidazol-5-yl)pyrazole-3,4-dicarboxamide | Descriptor: | MAGNESIUM ION, N~4~,N~4~,1-trimethyl-N~5~-(2-phenyl-1H-benzimidazol-5-yl)-1H-pyrazole-4,5-dicarboxamide, 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: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.35 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
|
|
5SE4
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5se4 by Molmil](/molmil-images/mine/5se4) | Crystal Structure of human phosphodiesterase 10 in complex with 5-cyclopropyl-7-methyl-2-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine | Descriptor: | (8S)-5-cyclopropyl-7-methyl-2-[2-(1-methyl-4-phenyl-1H-imidazol-2-yl)ethyl][1,2,4]triazolo[1,5-a]pyrimidine, 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: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.5 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
|
|
5SDZ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5sdz by Molmil](/molmil-images/mine/5sdz) | Crystal Structure of human phosphodiesterase 10 in complex with 6-cyclopropyl-N-[3-[2,3-dihydroxypropyl(methyl)carbamoyl]-1-methylpyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide | Descriptor: | 6-cyclopropyl-N-(3-{[(2S)-2,3-dihydroxypropyl](methyl)carbamoyl}-1-methyl-1H-pyrazol-4-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: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.35 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
|
|
5SEE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5see by Molmil](/molmil-images/mine/5see) | Crystal Structure of human phosphodiesterase 10 in complex with 6-cyclopropyl-N-(2-pyridin-2-ylpyrazol-3-yl)-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide | Descriptor: | 6-cyclopropyl-N-[1-(pyridin-2-yl)-1H-pyrazol-5-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide, CHLORIDE ION, MAGNESIUM 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: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.35 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
|
|
5SEB
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5seb by Molmil](/molmil-images/mine/5seb) | Crystal Structure of human phosphodiesterase 10 in complex with 2-methyl-3-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]quinoxaline | Descriptor: | 2-methyl-3-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}quinoxaline, 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: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.28 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
|
|
5SED
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5sed by Molmil](/molmil-images/mine/5sed) | Crystal Structure of human phosphodiesterase 10 in complex with 4-[6-chloro-2-[(1-methyl-4-phenylimidazol-2-yl)methoxy]quinazolin-4-yl]morpholine | Descriptor: | 6-chloro-2-{[(4S)-1-methyl-4-phenyl-4,5-dihydro-1H-imidazol-2-yl]methoxy}-4-(morpholin-4-yl)quinazoline, 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: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.32 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
|
|
5SEC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5sec by Molmil](/molmil-images/mine/5sec) | Crystal Structure of human phosphodiesterase 10 in complex with 2-[2-(1,4-diphenylimidazol-2-yl)ethyl]-3-methylquinoxaline | Descriptor: | 2-[2-(1,4-diphenyl-1H-imidazol-2-yl)ethyl]-3-methylquinoxaline, 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: | 2024-04-03 | 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
|
|
5SEH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5seh by Molmil](/molmil-images/mine/5seh) | Crystal Structure of human phosphodiesterase 10 in complex with 4-(azetidine-1-carbonyl)-2-methyl-N-(2-morpholin-4-yl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyrazole-3-carboxamide | Descriptor: | 4-(azetidine-1-carbonyl)-1-methyl-N-[(4S)-2-(morpholin-4-yl)[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: | 2024-04-03 | 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
|
|
5SEJ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5sej by Molmil](/molmil-images/mine/5sej) | Crystal Structure of human phosphodiesterase 10 in complex with 6-chloro-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyridine | Descriptor: | (4R)-6-chloro-2-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}[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: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.44 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
|
|
5SEQ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5seq by Molmil](/molmil-images/mine/5seq) | Crystal Structure of human phosphodiesterase 10 in complex with 5,6,8-trimethyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrazine | Descriptor: | (4S)-5,6,8-trimethyl-2-{2-[1-methyl-3-(pyrrolidin-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, Lerner, C, Benz, J, Schlatter, D, Rudolph, M.G. | Deposit date: | 2022-01-21 | Release date: | 2022-10-12 | Last modified: | 2024-04-03 | 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
|
|
5SE1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5se1 by Molmil](/molmil-images/mine/5se1) | Crystal Structure of human phosphodiesterase 10 in complex with 6-cyclopropyl-N-[3-(dimethylcarbamoyl)-1-methylpyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide | Descriptor: | 6-cyclopropyl-N-[3-(dimethylcarbamoyl)-1-methyl-1H-pyrazol-4-yl]-3-[(pyrimidin-5-yl)amino]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: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.3 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
|
|
5SET
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5set by Molmil](/molmil-images/mine/5set) | Crystal Structure of human phosphodiesterase 10 in complex with 6-cyclopropyl-N-(2-methyl-5-pyridin-2-ylpyrazol-3-yl)-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide | Descriptor: | 6-cyclopropyl-N-[1-methyl-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: | 2024-04-03 | 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
|
|