4NPV
 
 | | Crystal structure of human PDE1B bound to inhibitor 7A (6,7,8-trimethoxy-N-(pentan-3-yl)quinazolin-4-amine) | | Descriptor: | 6,7,8-trimethoxy-N-(pentan-3-yl)quinazolin-4-amine, Calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B, MAGNESIUM ION, ... | | Authors: | Pandit, J, Evdomikov, A, Mansour, M, Simons, S. | | Deposit date: | 2013-11-22 | | Release date: | 2014-07-16 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Small-molecule phosphodiesterase probes: discovery of potent and selective CNS-penetrable quinazoline inhibitors of PDE1
MEDCHEMCOMM, 2014
|
|
6KJZ
 | | Crystal structure of PDE4D catalytic domain complexed with compound 1 | | Descriptor: | 5,9-dihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H,6H-pyrano[3,2-b]xanthen-6-one, MAGNESIUM ION, ZINC ION, ... | | Authors: | Huang, Y.-Y, He, X, Luo, H.-B. | | Deposit date: | 2019-07-23 | | Release date: | 2020-03-18 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.200001 Å) | | Cite: | Discovery and Optimization of alpha-Mangostin Derivatives as Novel PDE4 Inhibitors for the Treatment of Vascular Dementia.
J.Med.Chem., 63, 2020
|
|
6KK0
 | | Crystal structure of PDE4D catalytic domain complexed with compound 4e | | Descriptor: | 7-[8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-5-oxidanyl-6-oxidanylidene-pyrano[3,2-b]xanthen-9-yl]oxyheptanoic acid, MAGNESIUM ION, ZINC ION, ... | | Authors: | Huang, Y.-Y, He, X, Luo, H.-B. | | Deposit date: | 2019-07-23 | | Release date: | 2020-03-18 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.20008755 Å) | | Cite: | Discovery and Optimization of alpha-Mangostin Derivatives as Novel PDE4 Inhibitors for the Treatment of Vascular Dementia.
J.Med.Chem., 63, 2020
|
|
6K9U
 | | Discovery of Pyrazolo[1,5-a]pyrimidine Derivative as a Highly Selective PDE10A Inhibitor | | Descriptor: | 2-(3,7-dimethylquinoxalin-2-yl)-~{N}-(oxan-4-yl)-5-pyrrolidin-1-yl-pyrazolo[1,5-a]pyrimidin-7-amine, MAGNESIUM ION, SULFATE ION, ... | | Authors: | Takedomi, K, Koizumi, Y. | | Deposit date: | 2019-06-18 | | Release date: | 2019-07-17 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Discovery of a pyrazolo[1,5-a]pyrimidine derivative (MT-3014) as a highly selective PDE10A inhibitor via core structure transformation from the stilbene moiety.
Bioorg.Med.Chem., 27, 2019
|
|
7VTV
 | | Crystal structure of PDE8A catalytic domain in complex with 15 | | Descriptor: | 2-chloro-9-(3-(2,2-difluoroethoxy)-5-(difluoromethoxy)benzyl)-9H-purin-6-amine, High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A, MAGNESIUM ION, ... | | Authors: | Wu, X.-N, Zhou, Q, Huang, Y.-D, Li, Z, Wu, Y, Luo, H.-B. | | Deposit date: | 2021-10-31 | | Release date: | 2022-11-02 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structure-Based Discovery of Orally Efficient PDE8 Inhibitors for the Treatment of Vascular Dementia
To Be Published
|
|
7VTX
 | | Crystal structure of PDE8A catalytic domain in complex with 22 | | Descriptor: | 2-chloro-9-(3-(2,2-difluoroethoxy)-5-(pyridin-4-yl)benzyl)-9H-purin-6-amine, High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A, MAGNESIUM ION, ... | | Authors: | Wu, X.-N, Zhou, Q, Huang, Y.-D, Li, Z, Wu, Y, Luo, H.-B. | | Deposit date: | 2021-10-31 | | Release date: | 2022-11-02 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.50010943 Å) | | Cite: | Structure-Based Discovery of Orally Efficient PDE8 Inhibitors for the Treatment of Vascular Dementia
To Be Published
|
|
7VSL
 | | Crystal structure of PDE8A catalytic domain in complex with 10 | | Descriptor: | 2-chloro-9-(3-(2,2-difluoroethoxy)benzyl)-9H-purin-6-amine, High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A, MAGNESIUM ION, ... | | Authors: | Wu, X.-N, Zhou, Q, Huang, Y.-D, Li, Z, Wu, Y, Luo, H.-B. | | Deposit date: | 2021-10-26 | | Release date: | 2022-11-02 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.500069 Å) | | Cite: | Structure-Based Discovery of Orally Efficient PDE8 Inhibitors for the Treatment of Vascular Dementia
To Be Published
|
|
7VTW
 | | Crystal structure of PDE8A catalytic domain in complex with 17 | | Descriptor: | 2-chloro-9-(3-(2,2-difluoroethoxy)-5-isopropoxybenzyl)-9H-purin-6-amine, High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A, MAGNESIUM ION, ... | | Authors: | Wu, X.-N, Zhou, Q, Huang, Y.-D, Li, Z, Wu, Y, Luo, H.-B. | | Deposit date: | 2021-10-31 | | Release date: | 2022-11-02 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.79971337 Å) | | Cite: | Structure-Based Discovery of Orally Efficient PDE8 Inhibitors for the Treatment of Vascular Dementia
To Be Published
|
|
6L6E
 | | Human PDE5 catalytic core in complex with avanafil | | Descriptor: | 4-[(3-chloranyl-4-methoxy-phenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimid ine-5-carboxamide, MAGNESIUM ION, SULFATE ION, ... | | Authors: | Hsieh, C.M, Chan, N.L. | | Deposit date: | 2019-10-28 | | Release date: | 2020-09-02 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Structure of Human Phosphodiesterase 5A1 Complexed with Avanafil Reveals Molecular Basis of Isoform Selectivity and Guidelines for Targeting alpha-Helix Backbone Oxygen by Halogen Bonding.
J.Med.Chem., 63, 2020
|
|
6LZZ
 | | Crystal structure of the PDE9 catalytic domain in complex with inhibitor 4a | | Descriptor: | 1-cyclopentyl-6-[[(2R)-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxidanylidene-propan-2-yl]amino]-5H-pyrazolo[3,4-d]pyrimidin-4-one, High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A, MAGNESIUM ION, ... | | Authors: | Huang, Y.Y, Wu, Y, Luo, H.B. | | Deposit date: | 2020-02-19 | | Release date: | 2021-02-24 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.40003753 Å) | | Cite: | Identification of phosphodiesterase-9 as a novel target for pulmonary arterial hypertension by using highly selective and orally bioavailable inhibitors
To Be Published
|
|
6LRM
 | | Crystal structure of PDE4D catalytic domain in complex with arctigenin | | Descriptor: | 1,2-ETHANEDIOL, Arctigenin, MAGNESIUM ION, ... | | Authors: | Zhang, X.L, Li, M.J, Xu, Y.C. | | Deposit date: | 2020-01-16 | | Release date: | 2021-04-14 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Identification of phosphodiesterase-4 as the therapeutic target of arctigenin in alleviating psoriatic skin inflammation.
J Adv Res, 33, 2021
|
|
7W4Y
 | | Crystal structure of PDE4D catalytic domain complexed with 33a | | Descriptor: | (2R,4S)-6-ethyl-2-(2-hydroxyethyl)-2,8-dimethyl-4-(2-methylprop-1-enyl)-3,4-dihydropyrano[3,2-c][1,8]naphthyridin-5-one, MAGNESIUM ION, ZINC ION, ... | | Authors: | Huang, Y.-Y, Luo, H.-B. | | Deposit date: | 2021-11-29 | | Release date: | 2022-03-16 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.10002947 Å) | | Cite: | Discovery and Structural Optimization of Toddacoumalone Derivatives as Novel PDE4 Inhibitors for the Topical Treatment of Psoriasis.
J.Med.Chem., 65, 2022
|
|
7W4X
 | | Crystal structure of PDE4D catalytic domain complexed with 17 | | Descriptor: | (2R,4S)-2-(2-hydroxyethyl)-2,6-dimethyl-4-(2-methylprop-1-enyl)-3,4-dihydropyrano[3,2-c][1,8]naphthyridin-5-one, MAGNESIUM ION, ZINC ION, ... | | Authors: | Huang, Y.-Y, Luo, H.-B. | | Deposit date: | 2021-11-29 | | Release date: | 2022-03-16 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.20007324 Å) | | Cite: | Discovery and Structural Optimization of Toddacoumalone Derivatives as Novel PDE4 Inhibitors for the Topical Treatment of Psoriasis.
J.Med.Chem., 65, 2022
|
|
7L28
 | | Crystal structure of the catalytic domain of human PDE3A bound to Trequinsin | | Descriptor: | (2E)-9,10-dimethoxy-3-methyl-2-[(2,4,6-trimethylphenyl)imino]-2,3,6,7-tetrahydro-4H-pyrimido[6,1-a]isoquinolin-4-one, ACETATE ION, MAGNESIUM ION, ... | | Authors: | Horner, S.W, Garvie, C. | | Deposit date: | 2020-12-16 | | Release date: | 2021-06-16 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure of PDE3A-SLFN12 complex reveals requirements for activation of SLFN12 RNase.
Nat Commun, 12, 2021
|
|
7L29
 | |
7L27
 | |
7KWE
 | | Crystal structure of the catalytic domain of human PDE3A bound to DNMDP | | Descriptor: | (4~{R})-3-[4-(diethylamino)-3-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]phenyl]-4-methyl-4,5-dihydro-1~{H}-pyridazin-6-one, ACETATE ION, MAGNESIUM ION, ... | | Authors: | Horner, S.W, Garvie, C. | | Deposit date: | 2020-11-30 | | Release date: | 2021-06-16 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure of PDE3A-SLFN12 complex reveals requirements for activation of SLFN12 RNase.
Nat Commun, 12, 2021
|
|
8W4Q
 | | Crystal structure of PDE4D complexed with CX-4945 | | Descriptor: | 1,2-ETHANEDIOL, 5-[(3-chlorophenyl)amino]benzo[c][2,6]naphthyridine-8-carboxylic acid, MAGNESIUM ION, ... | | Authors: | Liu, J.Y, Li, M.J, Xu, Y.C. | | Deposit date: | 2023-08-24 | | Release date: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Drug repurposing and structure-based discovery of new PDE4 and PDE5 inhibitors.
Eur.J.Med.Chem., 262, 2023
|
|
8W4R
 | | Crystal structure of PDE4D complexed with CVT-313 | | Descriptor: | 1,2-ETHANEDIOL, 2,2'-{[6-{[(4-methoxyphenyl)methyl]amino}-9-(propan-2-yl)-9H-purin-2-yl]azanediyl}di(ethan-1-ol), MAGNESIUM ION, ... | | Authors: | Liu, J.Y, Li, M.J, Xu, Y.C. | | Deposit date: | 2023-08-24 | | Release date: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.37 Å) | | Cite: | Drug repurposing and structure-based discovery of new PDE4 and PDE5 inhibitors.
Eur.J.Med.Chem., 262, 2023
|
|
8W4S
 | | Crystal structure of PDE5A in complex with CVT-313 | | Descriptor: | 2,2'-{[6-{[(4-methoxyphenyl)methyl]amino}-9-(propan-2-yl)-9H-purin-2-yl]azanediyl}di(ethan-1-ol), MAGNESIUM ION, ZINC ION, ... | | Authors: | Liu, J.Y, Li, M.J, Xu, Y.C. | | Deposit date: | 2023-08-24 | | Release date: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.848 Å) | | Cite: | Drug repurposing and structure-based discovery of new PDE4 and PDE5 inhibitors.
Eur.J.Med.Chem., 262, 2023
|
|
8W4T
 | | Crystal structure of PDE5A in complex with a novel inhibitor | | Descriptor: | 2-[bis(2-hydroxyethyl)amino]-6-[(4-methoxyphenyl)methylamino]-9-propan-2-yl-7~{H}-purin-8-one, MAGNESIUM ION, ZINC ION, ... | | Authors: | Liu, J.Y, Li, M.J, Xu, Y.C. | | Deposit date: | 2023-08-24 | | Release date: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.199 Å) | | Cite: | Drug repurposing and structure-based discovery of new PDE4 and PDE5 inhibitors.
Eur.J.Med.Chem., 262, 2023
|
|
4G2Y
 | | Crystal structure of PDE5A complexed with its inhibitor | | Descriptor: | 2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}-3,5,6,7-tetrahydro-4H-cyclopenta[d]pyrimidin-4-one, DI(HYDROXYETHYL)ETHER, MAGNESIUM ION, ... | | Authors: | Ren, J, Chen, T.T, Xu, Y.C. | | Deposit date: | 2012-07-13 | | Release date: | 2013-06-26 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Design, synthesis, and pharmacological evaluation of monocyclic pyrimidinones as novel inhibitors of PDE5.
J.Med.Chem., 55, 2012
|
|
4G2L
 | | Human PDE9 in complex with selective compound | | Descriptor: | 1-cyclopentyl-6-{(1R)-1-[3-(pyrimidin-2-yl)azetidin-1-yl]ethyl}-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: | 2012-07-12 | | Release date: | 2013-05-29 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (3 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
|
|
4HTX
 | | Crystal structure of PDE2 catalytic domain in complex with BAY60-7550 | | Descriptor: | 2-(3,4-dimethoxybenzyl)-7-[(2R,3R)-2-hydroxy-6-phenylhexan-3-yl]-5-methylimidazo[5,1-f][1,2,4]triazin-4(3H)-one, MAGNESIUM ION, ZINC ION, ... | | Authors: | Zhu, J, Huang, Q. | | Deposit date: | 2012-11-02 | | Release date: | 2013-08-28 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | X-ray Crystal Structure of Phosphodiesterase 2 in Complex with a Highly Selective, Nanomolar Inhibitor Reveals a Binding-Induced Pocket Important for Selectivity.
J.Am.Chem.Soc., 135, 2013
|
|
4I15
 | | Crystal structure of TbrPDEB1 | | Descriptor: | Class 1 phosphodiesterase PDEB1, MAGNESIUM ION, ZINC ION | | Authors: | Wang, H, Ke, H. | | Deposit date: | 2012-11-20 | | Release date: | 2013-03-13 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Discovery of Novel Trypanosoma brucei Phosphodiesterase B1 Inhibitors by Virtual Screening against the Unliganded TbrPDEB1 Crystal Structure.
J.Med.Chem., 56, 2013
|
|
