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PDB: 76 results

5SFM
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BU of 5sfm by Molmil
Crystal Structure of human phosphodiesterase 10 in complex with 2-methyl-4-(morpholine-4-carbonyl)-N-(2-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)pyrazole-3-carboxamide
Descriptor: 1-methyl-4-(morpholine-4-carbonyl)-N-[(4S)-2-phenyl[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-1H-pyrazole-5-carboxamide, 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 (2.16 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 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
5SFP
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BU of 5sfp by Molmil
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
5SF5
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BU of 5sf5 by Molmil
Crystal Structure of human phosphodiesterase 10 in complex with 2,3-dimethyl-6-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]imidazo[1,2-b]pyridazine
Descriptor: (4S)-2,3-dimethyl-6-[2-(1-methyl-4-phenyl-1H-imidazol-2-yl)ethyl]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 (1.98 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
5SFO
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BU of 5sfo by Molmil
Crystal Structure of human phosphodiesterase 10 in complex with 4-(azetidine-1-carbonyl)-2-methyl-N-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]pyrazole-3-carboxamide
Descriptor: 4-(azetidine-1-carbonyl)-2-methyl-N-{2-[(4S)-1-methyl-4-phenyl-4,5-dihydro-1H-imidazol-2-yl]ethyl}-2,5-dihydro-1H-pyrazole-3-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 (1.96 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
5SF6
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BU of 5sf6 by Molmil
Crystal Structure of human phosphodiesterase 10 in complex with 6,7-dimethyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-N-propan-2-ylimidazo[2,1-f][1,2,4]triazin-4-amine
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:2024-04-03
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
5SFS
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BU of 5sfs by Molmil
Crystal Structure of human phosphodiesterase 10 in complex with 5,8-dimethyl-2-[2-[2-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]-1,2,4-triazol-3-yl]ethyl]-[1,2,4]triazolo[1,5-a]pyrazine
Descriptor: (4S)-5,8-dimethyl-2-(2-{1-methyl-3-[(3S)-3-methylpyrrolidin-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, 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 (2.24 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
5SFH
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BU of 5sfh by Molmil
Crystal Structure of human phosphodiesterase 10 in complex with N-cyclopropyl-5-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethyl]-N,1-dimethyl-1,2,4-triazol-3-amine
Descriptor: MAGNESIUM ION, N-cyclopropyl-5-{2-[(4S)-5,8-dimethyl[1,2,4]triazolo[1,5-a]pyrazin-2-yl]ethyl}-N,1-dimethyl-1H-1,2,4-triazol-3-amine, 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 (2.29 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
5SFW
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BU of 5sfw by Molmil
Crystal Structure of human phosphodiesterase 10 in complex with 5-ethyl-8-methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine
Descriptor: (4R)-5-ethyl-8-methyl-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, 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 (2.15 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
5SFJ
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BU of 5sfj by Molmil
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
5SFN
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BU of 5sfn by Molmil
Crystal Structure of human phosphodiesterase 10 in complex with 4-(azetidine-1-carbonyl)-2-methyl-N-[2-(1-methylbenzimidazol-2-yl)ethyl]pyrazole-3-carboxamide
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:2024-04-03
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
5SEM
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BU of 5sem by Molmil
Crystal Structure of human phosphodiesterase 10 in complex with 3-methyl-6-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]-2-(trifluoromethyl)imidazo[1,2-b]pyridazine
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:2024-04-03
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
5SFT
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BU of 5sft by Molmil
Crystal Structure of human phosphodiesterase 10 in complex with 5,8-dimethyl-2-[2-(1-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrazine
Descriptor: (4S)-5,8-dimethyl-2-{2-[1-methyl-5-(pyrrolidin-1-yl)-1H-1,2,4-triazol-3-yl]ethyl}[1,2,4]triazolo[1,5-a]pyrazine, 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 (2.32 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
5SDV
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BU of 5sdv by Molmil
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
5SE0
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BU of 5se0 by Molmil
Crystal Structure of human phosphodiesterase 10 in complex with 6-cyclopropyl-N-[2-(2-hydroxyethyl)-5-pyridin-2-ylpyrazol-3-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide
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:2024-04-03
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
5SEC
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BU of 5sec by Molmil
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
5SEL
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BU of 5sel by Molmil
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
5SEP
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BU of 5sep by Molmil
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
5SEU
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BU of 5seu by Molmil
Crystal Structure of human phosphodiesterase 10 in complex with 2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-6-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine
Descriptor: (4R)-2-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}-6-(trifluoromethyl)[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 (2.09 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
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BU of 5sf2 by Molmil
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
5SF9
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BU of 5sf9 by Molmil
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
5SFR
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BU of 5sfr by Molmil
Crystal Structure of human phosphodiesterase 10 in complex with 4-N-ethyl-3-N-[2-[3-(2-fluoroethoxy)phenyl]imidazo[1,2-a]pyrimidin-7-yl]-4-N,2-dimethylpyrazole-3,4-dicarboxamide
Descriptor: MAGNESIUM ION, N~4~-ethyl-N~5~-{(4S)-2-[3-(2-fluoroethoxy)phenyl]imidazo[1,2-a]pyrimidin-7-yl}-N~4~,1-dimethyl-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:2022-10-12
Last modified:2024-04-03
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
5SE1
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BU of 5se1 by Molmil
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
5SFU
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BU of 5sfu by Molmil
Crystal Structure of human phosphodiesterase 10 in complex with 6-cyclopropyl-3-(pyrimidin-5-ylamino)-N-[4-(pyrrolidine-1-carbonyl)pyridin-3-yl]pyridine-2-carboxamide
Descriptor: 6-cyclopropyl-3-[(pyrimidin-5-yl)amino]-N-[4-(pyrrolidine-1-carbonyl)pyridin-3-yl]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
5SE4
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BU of 5se4 by Molmil
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

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