8BPY
| X-RAY STRUCTURE OF PDE9A IN COMPLEX WITH Inhibitor 13A | Descriptor: | (8~{S})-6-[2-(2,3-dihydroindol-1-yl)-2-oxidanylidene-ethyl]-4-(4-methylphenyl)-2-oxidanylidene-8-propyl-1,5,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile, High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A, MAGNESIUM ION, ... | Authors: | Steuber, H. | Deposit date: | 2022-11-18 | Release date: | 2022-12-28 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (3.3 Å) | Cite: | BAY-7081: A Potent, Selective, and Orally Bioavailable Cyanopyridone-Based PDE9A Inhibitor. J.Med.Chem., 65, 2022
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4E90
| Human phosphodiesterase 9 in complex with inhibitors | Descriptor: | 6-[(3S,4S)-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-1-(tetrahydro-2H-pyran-4-yl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one, High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A, MAGNESIUM ION, ... | Authors: | Liu, S. | Deposit date: | 2012-03-20 | Release date: | 2013-02-27 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Application of structure-based drug design and parallel chemistry to identify selective, brain penetrant, in vivo active phosphodiesterase 9A inhibitors. J.Med.Chem., 55, 2012
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6QGU
| Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-1361 | Descriptor: | 5-(3-(cyclopentyloxy)-4-methoxyphenyl)-2-isopropyl-4,4-dimethyl-2,4-dihydro-3H-pyrazol-3-one, FORMIC ACID, GLYCEROL, ... | Authors: | Singh, A.K, Blaazer, A.R, Zara, L, de Esch, I.J.P, Leurs, R, Brown, D.G. | Deposit date: | 2019-01-13 | Release date: | 2020-02-05 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-1361 To be published
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7B9H
| Crystal structure of the PDE4D catalytic domain in complex with GEBR-42a | Descriptor: | 1,2-ETHANEDIOL, 3-[(~{E})-1-(3-cyclopentyloxy-4-methoxy-phenyl)ethylideneamino]oxy-1-morpholin-4-yl-propan-1-one, MAGNESIUM ION, ... | Authors: | Torretta, A, Abbate, S, Parisini, E. | Deposit date: | 2020-12-14 | Release date: | 2021-06-30 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Design, synthesis, biological evaluation and structural characterization of novel GEBR library PDE4D inhibitors. Eur.J.Med.Chem., 223, 2021
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1F0J
| CATALYTIC DOMAIN OF HUMAN PHOSPHODIESTERASE 4B2B | Descriptor: | ARSENIC, MAGNESIUM ION, PHOSPHODIESTERASE 4B, ... | Authors: | Xu, R.X, Hassell, A.M, Vanderwall, D, Lambert, M.H, Holmes, W.D, Luther, M.A, Rocque, W.J, Milburn, M.V, Zhao, Y, Ke, H, Nolte, R.T. | Deposit date: | 2000-05-16 | Release date: | 2000-07-26 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | Atomic structure of PDE4: insights into phosphodiesterase mechanism and specificity. Science, 288, 2000
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2CHM
| Crystal structure of N2 substituted pyrazolo pyrimidinones - a flipped binding mode in PDE5 | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 5-[2-(BUT-3-EN-1-YLOXY)-5-(1-HYDROXYVINYL)PYRIDIN-3-YL]-3-ETHYL-2-(1-ETHYLAZETIDIN-3-YL)-1,2,6,7A-TETRAHYDRO-7H-PYRAZOLO[4,3-D]PYRIMIDIN-7-ONE, CGMP-SPECIFIC 3', ... | Authors: | Allerton, C.M.N, Barber, C.G, Beaumont, K.C, Brown, D.G, Cole, S.M, Ellis, D, Lane, C.A.L, Maw, G.N, Mount, N.M, Rawson, D.J, Robinson, C.M, Street, S.D.A, Summerhill, N.W. | Deposit date: | 2006-03-15 | Release date: | 2006-06-08 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | A Novel Series of Potent and Selective Pde5 Inhibitors with Potential for High and Dose-Independent Oral Bioavailability J.Med.Chem., 49, 2006
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8SYC
| Crystal structure of PDE3B in complex with GSK4394835A | Descriptor: | MAGNESIUM ION, [3-[(4,7-dimethoxyquinolin-2-yl)carbonylamino]-5-[methyl-(phenylmethyl)carbamoyl]phenyl]-oxidanyl-oxidanylidene-boron, cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B | Authors: | Concha, N.O, Nolte, R. | Deposit date: | 2023-05-25 | Release date: | 2024-02-07 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Discovery and SAR Study of Boronic Acid-Based Selective PDE3B Inhibitors from a Novel DNA-Encoded Library. J.Med.Chem., 67, 2024
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6VBI
| crystal structure of PDE5 in complex with a non-competitive inhibitor | Descriptor: | (13bS)-4,9-dimethoxy-14-methyl-8,13,13b,14-tetrahydroindolo[2',3':3,4]pyrido[2,1-b]quinazolin-5(7H)-one, cGMP-specific 3',5'-cyclic phosphodiesterase | Authors: | Ke, H, Luo, H.B. | Deposit date: | 2019-12-18 | Release date: | 2021-01-20 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.30000758 Å) | Cite: | Identification of a novel allosteric pocket and its regulation mechanism To Be Published
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5B25
| Crystal structure of human PDE1B with inhibitor 3 | Descriptor: | (11R,15S)-4-{[4-(6-fluoropyridin-2-yl)phenyl]methyl}-8-methyl-5-(phenylamino)-1,3,4,8,10-pentaazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one, Calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B, GLYCEROL, ... | Authors: | Ida, K, Lane, W, Snell, G, Sogabe, S. | Deposit date: | 2016-01-07 | Release date: | 2016-02-03 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Discovery of Potent and Selective Inhibitors of Phosphodiesterase 1 for the Treatment of Cognitive Impairment Associated with Neurodegenerative and Neuropsychiatric Diseases J.Med.Chem., 59, 2016
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3TGE
| A novel series of potent and selective PDE5 inhibitor1 | Descriptor: | 7-(6-methoxypyridin-3-yl)-3-{[2-(morpholin-4-yl)ethyl]amino}-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-2(1H)-one, MAGNESIUM ION, ZINC ION, ... | Authors: | Han, S. | Deposit date: | 2011-08-17 | Release date: | 2011-11-09 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Investigation of the pyrazinones as PDE5 inhibitors: Evaluation of regioisomeric projections into the solvent region. Bioorg.Med.Chem.Lett., 21, 2011
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3TGG
| A novel series of potent and selective PDE5 inhibitor2 | Descriptor: | 7-(6-methoxypyridin-3-yl)-4-{[2-(propan-2-yloxy)ethyl]amino}-1-(2-propoxyethyl)pyrido[4,3-d]pyrimidin-2(1H)-one, MAGNESIUM ION, ZINC ION, ... | Authors: | Han, S. | Deposit date: | 2011-08-17 | Release date: | 2012-01-25 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.91 Å) | Cite: | Investigation of the pyrazinones as PDE5 inhibitors: evaluation of regioisomeric projections into the solvent region. Bioorg.Med.Chem.Lett., 21, 2011
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8K4H
| Crystal structure of PDE4D complexed with benzbromarone | Descriptor: | 1,2-ETHANEDIOL, MAGNESIUM ION, ZINC ION, ... | Authors: | Liu, J.Y, Li, M.J, Xu, Y.C. | Deposit date: | 2023-07-18 | Release date: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Drug repurposing and structure-based discovery of new PDE4 and PDE5 inhibitors. Eur.J.Med.Chem., 262, 2023
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8K4C
| Crystal structure of PDE4D complexed with ethaverine hydrochloride | Descriptor: | 1,2-ETHANEDIOL, 1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-isoquinoline, MAGNESIUM ION, ... | Authors: | Liu, J.Y, Li, M.J, Xu, Y.C. | Deposit date: | 2023-07-17 | Release date: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Drug repurposing and structure-based discovery of new PDE4 and PDE5 inhibitors. Eur.J.Med.Chem., 262, 2023
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4NW7
| PDE4 catalytic domain | Descriptor: | (4-{[4-(3-chlorophenyl)-6-cyclopropyl-1,3,5-triazin-2-yl]amino}phenyl)acetic acid, 1,2-ETHANEDIOL, MAGNESIUM ION, ... | Authors: | Fox III, D, Edwards, T.E. | Deposit date: | 2013-12-05 | Release date: | 2014-10-15 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Discovery of triazines as selective PDE4B versus PDE4D inhibitors. Bioorg.Med.Chem.Lett., 24, 2014
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2QYL
| Crystal structure of PDE4B2B in complex with inhibitor NPV | Descriptor: | 4-[8-(3-nitrophenyl)-1,7-naphthyridin-6-yl]benzoic acid, MAGNESIUM ION, Phosphodiesterase 4B, ... | Authors: | Ke, H. | Deposit date: | 2007-08-15 | Release date: | 2008-04-08 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Structures of the four subfamilies of phosphodiesterase-4 provide insight into the selectivity of their inhibitors. Biochem.J., 408, 2007
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2FM5
| Crystal structure of PDE4D2 in complex with inhibitor L-869299 | Descriptor: | (R)-3-(2-(3-CYCLOPROPOXY-4-(DIFLUOROMETHOXY)PHENYL)-2-(5-(1,1,1,3,3,3-HEXAFLUORO-2-HYDROXYPROPAN-2-YL)THIAZOL-2-YL)ETHYL)PYRIDINE 1-OXIDE, MAGNESIUM ION, ZINC ION, ... | Authors: | Huai, Q, Sun, Y, Wang, H, Macdonald, D, Aspiotis, R, Robinson, H, Huang, Z, Ke, H. | Deposit date: | 2006-01-07 | Release date: | 2006-03-28 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | Enantiomer Discrimination Illustrated by the High Resolution Crystal Structures of Type 4 Phosphodiesterase J.Med.Chem., 49, 2006
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2FM0
| Crystal structure of PDE4D in complex with L-869298 | Descriptor: | (S)-3-(2-(3-CYCLOPROPOXY-4-(DIFLUOROMETHOXY)PHENYL)-2-(5-(1,1,1,3,3,3-HEXAFLUORO-2-HYDROXYPROPAN-2-YL)THIAZOL-2-YL)ETHY L)PYRIDINE 1-OXIDE, MAGNESIUM ION, ZINC ION, ... | Authors: | Huai, Q, Sun, Y, Wang, H, Macdonald, D, Aspiotis, R, Robinson, H, Huang, Z, Ke, H. | Deposit date: | 2006-01-06 | Release date: | 2006-03-28 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Enantiomer Discrimination Illustrated by the High Resolution Crystal Structures of Type 4 Phosphodiesterase J.Med.Chem., 49, 2006
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2QYM
| crystal structure of unliganded PDE4C2 | Descriptor: | MAGNESIUM ION, Phosphodiesterase 4C, ZINC ION | Authors: | Ke, H. | Deposit date: | 2007-08-15 | Release date: | 2008-04-08 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structures of the four subfamilies of phosphodiesterase-4 provide insight into the selectivity of their inhibitors. Biochem.J., 408, 2007
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4OEW
| Crystal structure of the PDE5A1 catalytic domain in complex with novel inhibitors | Descriptor: | 6-ethyl-5-iodo-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one, MAGNESIUM ION, ZINC ION, ... | Authors: | Chen, T.T, Ren, J, Xu, Y.C. | Deposit date: | 2014-01-14 | Release date: | 2015-04-01 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.44 Å) | Cite: | Thermodynamic and structural characterization of halogen bonding in protein-ligand interactions: a case study of PDE5 and its inhibitors. J.Med.Chem., 57, 2014
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4W1O
| PDE4D complexed with inhibitor | Descriptor: | N-(3,5-dichloropyridin-4-yl)-3-[(3-ethyl-1,2-oxazol-5-yl)methoxy]-4-methoxybenzamide, ZINC ION, cAMP-specific 3',5'-cyclic phosphodiesterase 4D | Authors: | Sorensen, M.D. | Deposit date: | 2014-08-14 | Release date: | 2014-11-05 | Last modified: | 2020-03-11 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Discovery and Early Clinical Development of 2-{6-[2-(3,5-Dichloro-4-pyridyl)acetyl]-2,3-dimethoxyphenoxy}-N-propylacetamide (LEO 29102), a Soft-Drug Inhibitor of Phosphodiesterase 4 for Topical Treatment of Atopic Dermatitis J.Med.Chem, 57, 2014
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4WCU
| PDE4 complexed with inhibitor | Descriptor: | MAGNESIUM ION, N-benzyl-2-{6-[(3,5-dichloropyridin-4-yl)acetyl]-2,3-dimethoxyphenoxy}acetamide, ZINC ION, ... | Authors: | Sorensen, M.D. | Deposit date: | 2014-09-05 | Release date: | 2014-10-08 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Discovery and Early Clinical Development of 2-{6-[2-(3,5-Dichloro-4-pyridyl)acetyl]-2,3-dimethoxyphenoxy}-N-propylacetamide (LEO 29102), a Soft-Drug Inhibitor of Phosphodiesterase 4 for Topical Treatment of Atopic Dermatitis. J. Med. Chem., 57, 2014
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6NJH
| Crystal Structure of the PDE4D Catalytic Domain and UCR2 Regulatory Helix with T-48 | Descriptor: | 2-(4-{[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino}phenyl)acetamide, MAGNESIUM ION, ZINC ION, ... | Authors: | Fox III, D, Fairman, J.W, Gurney, M.E. | Deposit date: | 2019-01-03 | Release date: | 2019-05-08 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Design and Synthesis of Selective Phosphodiesterase 4D (PDE4D) Allosteric Inhibitors for the Treatment of Fragile X Syndrome and Other Brain Disorders. J.Med.Chem., 62, 2019
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2QYK
| Crystal structure of PDE4A10 in complex with inhibitor NPV | Descriptor: | 4-[8-(3-nitrophenyl)-1,7-naphthyridin-6-yl]benzoic acid, Cyclic AMP-specific phosphodiesterase HSPDE4A10, MAGNESIUM ION, ... | Authors: | Wang, H, Peng, M, Chen, Y, Geng, J, Robinson, H, Houslay, M. | Deposit date: | 2007-08-15 | Release date: | 2008-04-08 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structures of the four subfamilies of phosphodiesterase-4 provide insight into the selectivity of their inhibitors. Biochem.J., 408, 2007
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6NJJ
| Crystal Structure of the PDE4D Catalytic Domain and UCR2 Regulatory Helix with BPN14770 | Descriptor: | (4-{[2-(3-chlorophenyl)-6-(trifluoromethyl)pyridin-4-yl]methyl}phenyl)acetic acid, 1,2-ETHANEDIOL, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ... | Authors: | Fox III, D, Fairman, J.W, Gurney, M.E. | Deposit date: | 2019-01-03 | Release date: | 2019-05-08 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Design and Synthesis of Selective Phosphodiesterase 4D (PDE4D) Allosteric Inhibitors for the Treatment of Fragile X Syndrome and Other Brain Disorders. J.Med.Chem., 62, 2019
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6NJI
| Crystal Structure of the PDE4D Catalytic Domain and UCR2 Regulatory Helix with T-49 | Descriptor: | 2-(4-{[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino}phenyl)ethan-1-ol, MAGNESIUM ION, ZINC ION, ... | Authors: | Fox III, D, Fairman, J.W, Gurney, M.E. | Deposit date: | 2019-01-03 | Release date: | 2019-05-08 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Design and Synthesis of Selective Phosphodiesterase 4D (PDE4D) Allosteric Inhibitors for the Treatment of Fragile X Syndrome and Other Brain Disorders. J.Med.Chem., 62, 2019
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