5P9S
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![BU of 5p9s by Molmil](/molmil-images/mine/5p9s) | |
5P9Z
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![BU of 5p9z by Molmil](/molmil-images/mine/5p9z) | humanized rat COMT in complex with 6-(4-fluorophenyl)quinazolin-8-ol | Descriptor: | (4S,5S)-1,2-DITHIANE-4,5-DIOL, 6-(4-fluorophenyl)quinazolin-8-ol, CHLORIDE ION, ... | Authors: | Ehler, A, Lerner, C, Rudolph, M.G. | Deposit date: | 2016-10-19 | Release date: | 2017-11-22 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Crystal Structure of a COMT complex To be published
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5PAC
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![BU of 5pac by Molmil](/molmil-images/mine/5pac) | human factor VIIa in complex with 5-hydroxy-N-(4-oxo-3H-quinazolin-6-yl)-1-[3-[(phenylcarbamoylamino)methyl]phenyl]pyrazole-4-carboxamide at 1.50A | Descriptor: | 5-hydroxy-N-(4-oxo-3H-quinazolin-6-yl)-1-[3-[(phenylcarbamoylamino)methyl]phenyl]pyrazole-4-carboxamide, CALCIUM ION, CHLORIDE ION, ... | Authors: | Stihle, M, Mayweg, A, Roever, S, Rudolph, M.G. | Deposit date: | 2016-11-10 | Release date: | 2017-06-21 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Crystal Structure of a Factor VIIa complex To be published
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5PAS
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![BU of 5pas by Molmil](/molmil-images/mine/5pas) | Crystal Structure of Factor VIIa in complex with (2S)-2-hydroxy-N-[[3-[5-hydroxy-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)pyrazol-1-yl]phenyl]methyl]-3-phenylpropanamide | Descriptor: | (2S)-2-hydroxy-N-[[3-[5-hydroxy-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)pyrazol-1-yl]phenyl]methyl]-3-phenylpropanamide, CALCIUM ION, CHLORIDE ION, ... | Authors: | Stihle, M, Mayweg, A, Roever, S, Rudolph, M.G. | Deposit date: | 2016-11-10 | Release date: | 2017-06-21 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | Crystal Structure of a Factor VIIa complex To be published
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5P9P
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![BU of 5p9p by Molmil](/molmil-images/mine/5p9p) | humanized rat COMT in complex with 5,6-bis(4-fluorophenyl)-8-hydroxy-3H-quinazolin-4-one | Descriptor: | (4S,5S)-1,2-DITHIANE-4,5-DIOL, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 5,6-bis(4-fluorophenyl)-8-oxidanyl-3~{H}-quinazolin-4-one, ... | Authors: | Ehler, A, Jakob-Roetne, R, Rudolph, M.G. | Deposit date: | 2016-10-19 | Release date: | 2017-11-22 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.12 Å) | Cite: | Crystal Structure of a COMT complex To be published
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5S9L
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![BU of 5s9l by Molmil](/molmil-images/mine/5s9l) | AUTOTAXIN, 4-[3-Oxo-3-(2-oxo-2,3-dihydro-benzooxazol-6-yl)-propyl]-piperazine-1-carboxylic acid 3,5-dichloro-benzyl ester, 1.90A, P212121, Rfree=19.1% | Descriptor: | (3,5-dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate, ACETATE ION, CALCIUM ION, ... | Authors: | Stihle, M, Hunziker, D, Benz, J, Mattei, P, Rudolph, M.G. | Deposit date: | 2021-03-31 | Release date: | 2022-04-13 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystal Structure of a rat Autotaxin complex To be published
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5S9M
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![BU of 5s9m by Molmil](/molmil-images/mine/5s9m) | AUTOTAXIN, (3,5-dichlorophenyl)methyl (3aS,8aR)-2-(1H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine-6-carboxylate, 1.80A, P212121, Rfree=21.1% | Descriptor: | (3,5-dichlorophenyl)methyl (3aR,8aS)-2-(1H-benzotriazole-5-carbonyl)octahydropyrrolo[3,4-d]azepine-6(1H)-carboxylate, ACETATE ION, CALCIUM ION, ... | Authors: | Stihle, M, Hunziker, D, Benz, J, Mattei, P, Rudolph, M.G. | Deposit date: | 2021-03-31 | Release date: | 2022-04-13 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Crystal Structure of a rat Autotaxin complex To be published
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5S9N
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![BU of 5s9n by Molmil](/molmil-images/mine/5s9n) | AUTOTAXIN, [4-(trifluoromethoxy)phenyl]methyl (3aS,6aS)-2-(1H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate, 1.80A, P212121, Rfree=23.3% | Descriptor: | CALCIUM ION, CHLORIDE ION, Isoform 2 of Ectonucleotide pyrophosphatase/phosphodiesterase family member 2, ... | Authors: | Stihle, M, Hunziker, D, Benz, J, Mattei, P, Rudolph, M.G. | Deposit date: | 2021-03-31 | Release date: | 2022-04-13 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Crystal Structure of a rat Autotaxin complex To be published
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5SAV
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![BU of 5sav by Molmil](/molmil-images/mine/5sav) | DDR1, N-[2-[3-(2-aminopyrimidin-5-yl)oxyphenyl]ethyl]-3-(trifluoromethoxy)benzamide, 1.760A, P212121, Rfree=23.5% | Descriptor: | Epithelial discoidin domain-containing receptor 1, IODIDE ION, N-(2-{3-[(2-aminopyrimidin-5-yl)oxy]phenyl}ethyl)-3-(trifluoromethoxy)benzamide | Authors: | Stihle, M, Richter, H, Benz, J, Hochstrasser, R, Rudolph, M.G. | Deposit date: | 2021-06-22 | Release date: | 2022-06-29 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.76 Å) | Cite: | Crystal Structure of a DDR1 complex To be published
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5SAY
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![BU of 5say by Molmil](/molmil-images/mine/5say) | DDR1, N-[2-[3-(2-aminopyrimidin-5-yl)oxyphenyl]ethyl]-3-(trifluoromethoxy)benzamide, 2.190A, P1211, Rfree=27.7% | Descriptor: | Epithelial discoidin domain-containing receptor 1, IODIDE ION, N-(2-{3-[(2-aminopyrimidin-5-yl)oxy]phenyl}ethyl)-3-(trifluoromethoxy)benzamide | Authors: | Stihle, M, Richter, H, Benz, J, Hochstrasser, R, Rudolph, M.G. | Deposit date: | 2021-06-22 | Release date: | 2022-06-29 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.19 Å) | Cite: | Crystal Structure of a DDR1 complex To be published
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5SB1
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![BU of 5sb1 by Molmil](/molmil-images/mine/5sb1) | DDR1, 4-chloro-N-[(3S,4R)-4-phenylpyrrolidin-3-yl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxymethyl)benzamide, 1.530A, P212121, Rfree=21.4% | Descriptor: | 4-chloro-N-[(3S,4R)-4-phenylpyrrolidin-3-yl]-3-{[(1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]methyl}benzamide, Epithelial discoidin domain-containing receptor 1, SULFATE ION | Authors: | Stihle, M, Richter, H, Benz, J, Hochstrasser, R, Rudolph, M.G. | Deposit date: | 2021-06-22 | Release date: | 2022-06-29 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.53 Å) | Cite: | Crystal Structure of a DDR1 complex To be published
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5SB2
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![BU of 5sb2 by Molmil](/molmil-images/mine/5sb2) | DDR1, 3-chloro-N-[(1R,2S)-2-phenylcyclopropyl]-5-(1H-pyrrolo[2,3-b]pyridin-5-yloxymethyl)benzamide, 1.600A, P212121, Rfree=23.2% | Descriptor: | 3-chloro-N-[(1R,2S)-2-phenylcyclopropyl]-5-{[(1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]methyl}benzamide, Epithelial discoidin domain-containing receptor 1, IODIDE ION | Authors: | Stihle, M, Richter, H, Benz, J, Kocer, B, Hochstrasser, R, Rudolph, M.G. | Deposit date: | 2021-06-22 | Release date: | 2022-06-29 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Crystal Structure of a DDR1 complex To be published
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5SAZ
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![BU of 5saz by Molmil](/molmil-images/mine/5saz) | DDR1, 3-chloro-N-[4-chloro-3-(1H-pyrrolo[2,3-b]pyridin-5-ylcarbamoyl)phenyl]-4-(2-hydroxyethylamino)benzamide, 1.802A, P212121, Rfree=22.2% | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-chloro-5-{3-chloro-4-[(2-hydroxyethyl)amino]benzamido}-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide, CHLORIDE ION, ... | Authors: | Stihle, M, Richter, H, Benz, J, Hochstrasser, R, Rudolph, M.G. | Deposit date: | 2021-06-22 | Release date: | 2022-06-29 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Crystal Structure of a DDR1 complex To be published
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5SAW
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![BU of 5saw by Molmil](/molmil-images/mine/5saw) | DDR1, 2-[3-(2-pyridin-3-ylethynyl)phenyl]-N-[3-(trifluoromethyl)phenyl]acetamide, 1.601A, P212121, Rfree=22.6% | Descriptor: | 2-{3-[(pyridin-3-yl)ethynyl]phenyl}-N-[3-(trifluoromethyl)phenyl]acetamide, Epithelial discoidin domain-containing receptor 1, IODIDE ION | Authors: | Stihle, M, Richter, H, Benz, J, Hochstrasser, R, Rudolph, M.G. | Deposit date: | 2021-06-22 | Release date: | 2022-06-29 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.601 Å) | Cite: | Crystal Structure of a DDR1 complex To be published
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5SAU
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![BU of 5sau by Molmil](/molmil-images/mine/5sau) | DDR1, 3-[2-(6-aminopyridin-3-yl)ethynyl]-N-[3-(trifluoromethyl)phenyl]benzamide, 1.800A, P212121, Rfree=23.1% | Descriptor: | 3-[(6-aminopyridin-3-yl)ethynyl]-N-[3-(trifluoromethyl)phenyl]benzamide, Epithelial discoidin domain-containing receptor 1, MALONATE ION | Authors: | Stihle, M, Richter, H, Benz, J, Hochstrasser, R, Rudolph, M.G. | Deposit date: | 2021-06-22 | Release date: | 2022-06-29 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Crystal Structure of a DDR1 complex To be published
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5SAX
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![BU of 5sax by Molmil](/molmil-images/mine/5sax) | DDR1, 2-[3-(2-pyridin-3-ylethynyl)phenyl]-N-[3-(trifluoromethyl)phenyl]acetamide, 1.902A, second P212121 form, Rfree=25.4%, second form | Descriptor: | 2-{3-[(pyridin-3-yl)ethynyl]phenyl}-N-[3-(trifluoromethyl)phenyl]acetamide, Epithelial discoidin domain-containing receptor 1, IODIDE ION | Authors: | Stihle, M, Richter, H, Benz, J, Hochstrasser, R, Rudolph, M.G. | Deposit date: | 2021-06-22 | Release date: | 2022-06-29 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.902 Å) | Cite: | Crystal Structure of a DDR1 complex To be published
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5SB0
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![BU of 5sb0 by Molmil](/molmil-images/mine/5sb0) | DDR1, N-[[2-(2-pyridin-3-yloxyethyl)cyclohexyl]methyl]-3-(trifluoromethoxy)benzamide, 1.970A, P212121, Rfree=25.6% | Descriptor: | CHLORIDE ION, Epithelial discoidin domain-containing receptor 1, IODIDE ION, ... | Authors: | Stihle, M, Richter, H, Benz, J, Hochstrasser, R, Rudolph, M.G. | Deposit date: | 2021-06-22 | Release date: | 2022-06-29 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | Crystal Structure of a DDR1 complex To be published
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5SGO
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![BU of 5sgo by Molmil](/molmil-images/mine/5sgo) | Crystal Structure of human phosphodiesterase 10 in complex with N-[3-[3-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxypropoxy]phenyl]acetamide | Descriptor: | BETA-MERCAPTOETHANOL, N-[3-(3-{[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy}propoxy)phenyl]acetamide, ZINC ION, ... | Authors: | Joseph, C, Benz, J, Flohr, A, Leal, L, Rudolph, M.G. | Deposit date: | 2022-02-01 | Release date: | 2022-10-12 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Crystal Structure of a human phosphodiesterase 10 complex To be published
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5SF5
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![BU of 5sf5 by Molmil](/molmil-images/mine/5sf5) | 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
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5SH6
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![BU of 5sh6 by Molmil](/molmil-images/mine/5sh6) | Crystal Structure of human phosphodiesterase 10 in complex with 4-[2-(1-methylbenzimidazol-2-yl)ethyl]-2,3-dihydro-1,4-benzoxazepin-5-one | Descriptor: | 4-[2-(1-methyl-1H-benzimidazol-2-yl)ethyl]-3,4-dihydro-1,4-benzoxazepin-5(2H)-one, 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: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Crystal Structure of a human phosphodiesterase 10 complex To be published
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5SFB
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![BU of 5sfb by Molmil](/molmil-images/mine/5sfb) | Crystal Structure of human phosphodiesterase 10 in complex with N,2,3-trimethyl-6-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]imidazo[1,2-b]pyridazine-8-carboxamide | Descriptor: | (4S)-N,2,3-trimethyl-6-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}imidazo[1,2-b]pyridazine-8-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 (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
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5SHP
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![BU of 5shp by Molmil](/molmil-images/mine/5shp) | Crystal Structure of human phosphodiesterase 10 in complex with 2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methylsulfanyl]-3H-imidazo[4,5-h]quinoline | Descriptor: | 2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfanyl}-1H-imidazo[4,5-h]quinoline, MAGNESIUM ION, ZINC ION, ... | Authors: | Joseph, C, Benz, J, Flohr, A, Krasso, A, Rudolph, M.G. | Deposit date: | 2022-02-01 | Release date: | 2022-10-12 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.18 Å) | Cite: | Crystal Structure of a human phosphodiesterase 10 complex To be published
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5SFH
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![BU of 5sfh by Molmil](/molmil-images/mine/5sfh) | 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
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5SI8
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![BU of 5si8 by Molmil](/molmil-images/mine/5si8) | Crystal Structure of human phosphodiesterase 10 in complex with N-(6-cyano-2-phenylimidazo[1,2-a]pyridin-7-yl)-1-methyl-4-(morpholine-4-carbonyl)pyrazole-3-carboxamide | Descriptor: | MAGNESIUM ION, N-[(4R)-6-cyano-2-phenylimidazo[1,2-a]pyridin-7-yl]-1-methyl-4-(morpholine-4-carbonyl)-1H-pyrazole-3-carboxamide, 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: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Crystal Structure of a human phosphodiesterase 10 complex To be published
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5SFF
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![BU of 5sff by Molmil](/molmil-images/mine/5sff) | Crystal Structure of human phosphodiesterase 10 in complex with [2-methyl-6-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]imidazo[1,2-b]pyridazin-3-yl]methanol | Descriptor: | MAGNESIUM ION, ZINC ION, cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A, ... | 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 (2.16 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
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