5NIO
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![BU of 5nio by Molmil](/molmil-images/mine/5nio) | EthR complex | Descriptor: | HTH-type transcriptional regulator EthR, SULFATE ION, ~{N}-butyl-4-methyl-piperidine-1-carboxamide | Authors: | Pohl, E, Tatum, N.J, Cole, J.C, Baulard, A.R. | Deposit date: | 2017-03-24 | Release date: | 2017-11-15 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | New active leads for tuberculosis booster drugs by structure-based drug discovery. Org. Biomol. Chem., 15, 2017
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5NIZ
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![BU of 5niz by Molmil](/molmil-images/mine/5niz) | EthR complex | Descriptor: | 1-[3-[5-[(1~{R},2~{R})-2-methylcyclopropyl]furan-2-yl]propanoyl]piperidine-4-carboxamide, HTH-type transcriptional regulator EthR, SULFATE ION | Authors: | Pohl, E, Tatum, N.J, Cole, J.C, Baulard, A.R. | Deposit date: | 2017-03-27 | Release date: | 2017-11-15 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | New active leads for tuberculosis booster drugs by structure-based drug discovery. Org. Biomol. Chem., 15, 2017
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5NIM
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![BU of 5nim by Molmil](/molmil-images/mine/5nim) | EthR complex | Descriptor: | HTH-type transcriptional regulator EthR, SULFATE ION, [1-(2-hydroxyethyl)pyrrolo[3,4-c]pyrazol-5-yl]-(5-propyl-1,2-oxazol-3-yl)methanone | Authors: | Pohl, E, Tatum, N.J, Cole, J.C, Baulard, A.R. | Deposit date: | 2017-03-24 | Release date: | 2017-11-15 | Last modified: | 2017-12-27 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | New active leads for tuberculosis booster drugs by structure-based drug discovery. Org. Biomol. Chem., 15, 2017
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5NJ0
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![BU of 5nj0 by Molmil](/molmil-images/mine/5nj0) | EthR complex | Descriptor: | HTH-type transcriptional regulator EthR, SULFATE ION, ~{N}-[(2~{R})-2-(4-nitrophenyl)-2-oxidanyl-ethyl]-1,3-benzodioxole-5-carboxamide | Authors: | Pohl, E, Tatum, N.J, Cole, J.C, Baulard, A.R. | Deposit date: | 2017-03-27 | Release date: | 2017-11-15 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | New active leads for tuberculosis booster drugs by structure-based drug discovery. Org. Biomol. Chem., 15, 2017
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6W4G
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![BU of 6w4g by Molmil](/molmil-images/mine/6w4g) | Hepatitis C virus polymerase NS5B with RO inhibitor for SAR studies | Descriptor: | 5-[[(2~{S})-4-[1,1-bis(oxidanylidene)-1,2-benzothiazol-3-yl]-2-~{tert}-butyl-3-oxidanyl-5-oxidanylidene-2~{H}-pyrrol-1-yl]methyl]-2-fluoranyl-benzenecarbonitrile, NS5B | Authors: | Harris, S.F. | Deposit date: | 2020-03-10 | Release date: | 2020-11-04 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Identification of Noncompetitive Protein-Ligand Interactions for Structural Optimization. J.Chem.Inf.Model., 60, 2020
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6R1P
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![BU of 6r1p by Molmil](/molmil-images/mine/6r1p) | EthR ligand complex | Descriptor: | 2-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,3-triazol-1-yl]ethyl]-6-methyl-1~{H}-pyrimidin-4-one, HTH-type transcriptional regulator EthR | Authors: | Pohl, E, Tatum, N. | Deposit date: | 2019-03-14 | Release date: | 2020-02-19 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Relative Binding Energies Predict Crystallographic Binding Modes of Ethionamide Booster Lead Compounds. J Phys Chem Lett, 10, 2019
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6R1S
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![BU of 6r1s by Molmil](/molmil-images/mine/6r1s) | EthR ligand complex | Descriptor: | 2-(3-methylphenyl)-~{N}-[[2-(oxan-4-yl)-7-oxidanyl-pyrazolo[1,5-a]pyrimidin-5-yl]methyl]ethanamide, HTH-type transcriptional regulator EthR | Authors: | Pohl, E, Tatum, N. | Deposit date: | 2019-03-14 | Release date: | 2020-02-19 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Relative Binding Energies Predict Crystallographic Binding Modes of Ethionamide Booster Lead Compounds. J Phys Chem Lett, 10, 2019
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5SDY
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![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
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5SDU
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![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
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5SDV
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![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
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5SDW
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![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
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5SE1
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![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
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5SE4
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![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
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5SDZ
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![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
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5SEA
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![BU of 5sea by Molmil](/molmil-images/mine/5sea) | Crystal Structure of human phosphodiesterase 10 in complex with 6-cyclopropyl-N-(2-phenylpyrazol-3-yl)-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide | Descriptor: | 6-cyclopropyl-N-(1-phenyl-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 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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5SEE
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![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
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5SER
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![BU of 5ser by Molmil](/molmil-images/mine/5ser) | Crystal Structure of human phosphodiesterase 10 in complex with 4-N-(2-fluoroethyl)-4-N,2-dimethyl-3-N-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyrazole-3,4-dicarboxamide | Descriptor: | MAGNESIUM ION, N~4~-(2-fluoroethyl)-N~4~,1-dimethyl-N~5~-[(4S)-2-phenyl[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1H-pyrazole-4,5-dicarboxamide, 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 (2.25 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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5SEB
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![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
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5SFA
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![BU of 5sfa by Molmil](/molmil-images/mine/5sfa) | Crystal Structure of human phosphodiesterase 10 in complex with 6-cyclopropyl-3-[(1-methyl-4-phenylimidazol-2-yl)methoxy]-N-(oxolan-3-yl)pyrazine-2-carboxamide | Descriptor: | 6-cyclopropyl-3-{[(4S)-1-methyl-4-phenyl-4,5-dihydro-1H-imidazol-2-yl]methoxy}-N-[(3R)-oxolan-3-yl]pyrazine-2-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 (2.32 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
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5SED
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![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
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5SEC
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![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
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5SFR
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![BU of 5sfr by Molmil](/molmil-images/mine/5sfr) | 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
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5SEH
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![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
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5SEJ
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![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
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5SEQ
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![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
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