6IJI
 
 | | Crystal structure of PDE10 in complex with inhibitor 2b | | 分子名称: | 2-{2-[5-methyl-1-(pyridin-4-yl)-1H-benzimidazol-2-yl]ethyl}-1H-benzo[de]isoquinoline-1,3(2H)-dione, MAGNESIUM ION, ZINC ION, ... | | 著者 | Huang, Y.Y, Yu, Y.F, Zhang, C, Wu, D, Wu, Y, Luo, H.B. | | 登録日 | 2018-10-10 | | 公開日 | 2019-04-10 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | | 主引用文献 | Validation of Phosphodiesterase-10 as a Novel Target for Pulmonary Arterial Hypertension via Highly Selective and Subnanomolar Inhibitors.
J. Med. Chem., 62, 2019
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6IJH
 | | Crystal structure of PDE10 in complex with inhibitor AF-399/14387019 | | 分子名称: | 2-[2-(4-phenyl-5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-1H-benzo[de]isoquinoline-1,3(2H)-dione, MAGNESIUM ION, ZINC ION, ... | | 著者 | Huang, Y.Y, Yu, Y.F, Zhang, C, Wu, D, Wu, Y, Luo, H.B. | | 登録日 | 2018-10-10 | | 公開日 | 2019-04-10 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | | 主引用文献 | Validation of Phosphodiesterase-10 as a Novel Target for Pulmonary Arterial Hypertension via Highly Selective and Subnanomolar Inhibitors.
J. Med. Chem., 62, 2019
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6ACB
 | | Crystal structure of PDE5 in complex with inhibitor LW1805 | | 分子名称: | 3-[(2H-1,3-benzodioxol-5-yl)methyl]-8-fluoro-6-{[2-(4-methylpiperazin-1-yl)ethyl]amino}-1-(1,3-thiazol-2-yl)[1]benzopyrano[2,3-c]pyrrol-9(2H)-one, MAGNESIUM ION, SULFATE ION, ... | | 著者 | Wu, D, Huang, Y.D, Huang, Y.Y, Luo, H.B. | | 登録日 | 2018-07-26 | | 公開日 | 2018-09-19 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | Optimization of Chromeno[2,3- c]pyrrol-9(2 H)-ones as Highly Potent, Selective, and Orally Bioavailable PDE5 Inhibitors: Structure-Activity Relationship, X-ray Crystal Structure, and Pharmacodynamic Effect on Pulmonary Arterial Hypertension.
J. Med. Chem., 61, 2018
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8WKG
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8WKF
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5ZZ2
 | | Crystal structure of PDE5 in complex with inhibitor LW1634 | | 分子名称: | 3-[(2H-1,3-benzodioxol-5-yl)methyl]-8-fluoro-1-(1,3-thiazol-2-yl)[1]benzopyrano[2,3-c]pyrrol-9(2H)-one, MAGNESIUM ION, SULFATE ION, ... | | 著者 | Wu, D, Huang, Y.D, Huang, Y.Y, Luo, H.B. | | 登録日 | 2018-05-29 | | 公開日 | 2018-09-19 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | | 主引用文献 | Optimization of Chromeno[2,3- c]pyrrol-9(2 H)-ones as Highly Potent, Selective, and Orally Bioavailable PDE5 Inhibitors: Structure-Activity Relationship, X-ray Crystal Structure, and Pharmacodynamic Effect on Pulmonary Arterial Hypertension.
J. Med. Chem., 61, 2018
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7EGQ
 | | Co-transcriptional capping machineries in SARS-CoV-2 RTC: Coupling of N7-methyltransferase and 3'-5' exoribonuclease with polymerase reveals mechanisms for capping and proofreading | | 分子名称: | Helicase, MAGNESIUM ION, Non-structural protein 10, ... | | 著者 | Yan, L.M, Yang, Y.X, Li, M.Y, Zhang, Y, Zheng, L.T, Ge, J, Huang, Y.C, Liu, Z.Y, Wang, T, Gao, S, Zhang, R, Huang, Y.Y, Guddat, L.W, Gao, Y, Rao, Z.H, Lou, Z.Y. | | 登録日 | 2021-03-25 | | 公開日 | 2021-07-21 | | 最終更新日 | 2024-06-05 | | 実験手法 | ELECTRON MICROSCOPY (3.35 Å) | | 主引用文献 | Coupling of N7-methyltransferase and 3'-5' exoribonuclease with SARS-CoV-2 polymerase reveals mechanisms for capping and proofreading.
Cell, 184, 2021
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7EIZ
 | | Coupling of N7-methyltransferase and 3'-5' exoribonuclease with SARS-CoV-2 polymerase reveals mechanisms for capping and proofreading | | 分子名称: | Helicase, MAGNESIUM ION, Non-structural protein 10, ... | | 著者 | Yan, L, Yang, Y.X, Li, M.Y, Zhang, Y, Zheng, L.T, Ge, J, Huang, Y.C, Liu, Z.Y, Wang, T, Gao, S, Zhang, R, Huang, Y.Y, Guddat, L.W, Gao, Y, Rao, Z.H, Lou, Z.Y. | | 登録日 | 2021-04-01 | | 公開日 | 2021-09-22 | | 最終更新日 | 2023-07-26 | | 実験手法 | ELECTRON MICROSCOPY | | 主引用文献 | Coupling of N7-methyltransferase and 3'-5' exoribonuclease with SARS-CoV-2 polymerase reveals mechanisms for capping and proofreading
Cell, 184, 2021
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7FAR
 | | Crystal structure of PDE5A in complex with inhibitor L12 | | 分子名称: | 5-[bis(fluoranyl)methoxy]-2-[(4-chlorophenyl)methyl]-10-(3-methoxypropyl)-3,10-diazatricyclo[6.4.1.0^{4,13}]trideca-1,4(13),5,7-tetraen-9-one, MAGNESIUM ION, ZINC ION, ... | | 著者 | Wu, D, Huang, Y.Y, Luo, H.B. | | 登録日 | 2021-07-07 | | 公開日 | 2022-05-18 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.40006471 Å) | | 主引用文献 | Free energy perturbation (FEP)-guided scaffold hopping.
Acta Pharm Sin B, 12, 2022
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7FAQ
 | | Crystal structure of PDE5A in complex with inhibitor L1 | | 分子名称: | 2-[(4-chlorophenyl)methyl]-5-methoxy-3,10-diazatricyclo[6.4.1.0^{4,13}]trideca-1,4(13),5,7-tetraen-9-one, MAGNESIUM ION, SULFATE ION, ... | | 著者 | Wu, D, Huang, Y.Y, Luo, H.B. | | 登録日 | 2021-07-07 | | 公開日 | 2022-05-18 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.200136 Å) | | 主引用文献 | Free energy perturbation (FEP)-guided scaffold hopping.
Acta Pharm Sin B, 12, 2022
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7F0I
 | | phosphodiesterase-9A in complex with inhibitor 4b | | 分子名称: | 1-cyclopentyl-6-[[(2R)-1-(6-fluoranyl-2-azaspiro[3.3]heptan-2-yl)-1-oxidanylidene-propan-2-yl]amino]-5H-pyrazolo[3,4-d]pyrimidin-4-one, Isoform PDE9A2 of High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A, MAGNESIUM ION, ... | | 著者 | Wu, Y, Huang, Y.Y, Luo, H.B. | | 登録日 | 2021-06-04 | | 公開日 | 2022-04-13 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.70000887 Å) | | 主引用文献 | Discovery of Potent Phosphodiesterase-9 Inhibitors for the Treatment of Hepatic Fibrosis
J.Med.Chem., 64, 2021
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7F2L
 | | Crystal structure of PDE4D catalytic domain complexed with compound 18a | | 分子名称: | (~{E})-4-[9-[(4-fluorophenyl)methoxy]-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-6-oxidanylidene-pyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid, Isoform 3 of cAMP-specific 3',5'-cyclic phosphodiesterase 4D, MAGNESIUM ION, ... | | 著者 | Huang, Y.-Y, He, X, Luo, H.-B. | | 登録日 | 2021-06-11 | | 公開日 | 2021-10-20 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.10111427 Å) | | 主引用文献 | Mangostanin Derivatives as Novel and Orally Active Phosphodiesterase 4 Inhibitors for the Treatment of Idiopathic Pulmonary Fibrosis with Improved Safety.
J.Med.Chem., 64, 2021
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7F2M
 | | Crystal structure of PDE4D catalytic domain complexed with compound 18d | | 分子名称: | (~{Z})-4-[9-[(4-fluorophenyl)methoxy]-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-6-oxidanylidene-pyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid, Isoform 3 of cAMP-specific 3',5'-cyclic phosphodiesterase 4D, MAGNESIUM ION, ... | | 著者 | Huang, Y.-Y, He, X, Luo, H.-B. | | 登録日 | 2021-06-11 | | 公開日 | 2021-10-20 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.20004153 Å) | | 主引用文献 | Mangostanin Derivatives as Novel and Orally Active Phosphodiesterase 4 Inhibitors for the Treatment of Idiopathic Pulmonary Fibrosis with Improved Safety.
J.Med.Chem., 64, 2021
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7F2K
 | | Crystal structure of PDE4D catalytic domain complexed with compound 17a | | 分子名称: | (~{E})-4-[8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-9-oxidanyl-6-oxidanylidene-pyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid, Isoform 3 of cAMP-specific 3',5'-cyclic phosphodiesterase 4D, MAGNESIUM ION, ... | | 著者 | Huang, Y.-Y, He, X, Luo, H.-B. | | 登録日 | 2021-06-11 | | 公開日 | 2021-10-20 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.10001969 Å) | | 主引用文献 | Mangostanin Derivatives as Novel and Orally Active Phosphodiesterase 4 Inhibitors for the Treatment of Idiopathic Pulmonary Fibrosis with Improved Safety.
J.Med.Chem., 64, 2021
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6LZZ
 | | Crystal structure of the PDE9 catalytic domain in complex with inhibitor 4a | | 分子名称: | 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, ... | | 著者 | Huang, Y.Y, Wu, Y, Luo, H.B. | | 登録日 | 2020-02-19 | | 公開日 | 2021-02-24 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.40003753 Å) | | 主引用文献 | Identification of phosphodiesterase-9 as a novel target for pulmonary arterial hypertension by using highly selective and orally bioavailable inhibitors
To Be Published
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7BPI
 | | The crystal structue of PDE10A complexed with 14 | | 分子名称: | 8-[(E)-2-[5-methyl-1-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]benzimidazol-2-yl]ethenyl]quinoline, MAGNESIUM ION, ZINC ION, ... | | 著者 | Yang, Y, Zhang, S, Zhou, Q, Huang, Y.-Y, Guo, L, Luo, H.-B. | | 登録日 | 2020-03-22 | | 公開日 | 2021-01-27 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.4000864 Å) | | 主引用文献 | Discovery of highly selective and orally available benzimidazole-based phosphodiesterase 10 inhibitors with improved solubility and pharmacokinetic properties for treatment of pulmonary arterial hypertension.
Acta Pharm Sin B, 10, 2020
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7XAB
 | | Crystal structure of PDE4D catalytic domain complexed with compound 22d | | 分子名称: | 9-(cyclopropylmethoxy)-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-5-(pyridin-4-ylmethoxy)pyrano[3,2-b]xanthen-6-one, Isoform 3 of cAMP-specific 3',5'-cyclic phosphodiesterase 4D, MAGNESIUM ION, ... | | 著者 | Huang, Y.-Y, He, X, Luo, H.-B. | | 登録日 | 2022-03-17 | | 公開日 | 2023-02-22 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.00067449 Å) | | 主引用文献 | Discovery of novel PDE4 inhibitors targeting the M-pocket from natural mangostanin with improved safety for the treatment of Inflammatory Bowel Diseases.
Eur.J.Med.Chem., 242, 2022
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7XAA
 | | Crystal structure of PDE4D catalytic domain complexed with compound 21d | | 分子名称: | 8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-9-oxidanyl-5-(pyridin-4-ylmethoxy)pyrano[3,2-b]xanthen-6-one, Isoform 3 of cAMP-specific 3',5'-cyclic phosphodiesterase 4D, MAGNESIUM ION, ... | | 著者 | Huang, Y.-Y, He, X, Luo, H.-B. | | 登録日 | 2022-03-17 | | 公開日 | 2023-02-22 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.100414 Å) | | 主引用文献 | Discovery of novel PDE4 inhibitors targeting the M-pocket from natural mangostanin with improved safety for the treatment of Inflammatory Bowel Diseases.
Eur.J.Med.Chem., 242, 2022
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6KO1
 | | The crystal structue of PDE10A complexed with 2d | | 分子名称: | 6-chloranyl-3-[2-(5-methyl-1-phenyl-benzimidazol-2-yl)ethyl]chromen-4-one, MAGNESIUM ION, ZINC ION, ... | | 著者 | Huang, Y.-Y, Yu, Y.F, Zhang, C, Guo, L, Wu, D, Luo, H.-B. | | 登録日 | 2019-08-07 | | 公開日 | 2020-04-01 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | | 主引用文献 | Discovery and Optimization of Chromone Derivatives as Novel Selective Phosphodiesterase 10 Inhibitors.
Acs Chem Neurosci, 11, 2020
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6VXE
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6VXC
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6KJZ
 | | Crystal structure of PDE4D catalytic domain complexed with compound 1 | | 分子名称: | 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, ... | | 著者 | Huang, Y.-Y, He, X, Luo, H.-B. | | 登録日 | 2019-07-23 | | 公開日 | 2020-03-18 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (2.200001 Å) | | 主引用文献 | Discovery and Optimization of alpha-Mangostin Derivatives as Novel PDE4 Inhibitors for the Treatment of Vascular Dementia.
J.Med.Chem., 63, 2020
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6KK0
 | | Crystal structure of PDE4D catalytic domain complexed with compound 4e | | 分子名称: | 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, ... | | 著者 | Huang, Y.-Y, He, X, Luo, H.-B. | | 登録日 | 2019-07-23 | | 公開日 | 2020-03-18 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (2.20008755 Å) | | 主引用文献 | Discovery and Optimization of alpha-Mangostin Derivatives as Novel PDE4 Inhibitors for the Treatment of Vascular Dementia.
J.Med.Chem., 63, 2020
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8YLC
 | | The crystal structure of PDE4D with Amentoflavone | | 分子名称: | 3',5'-cyclic-AMP phosphodiesterase 4D, 8-[5-[5,7-bis(oxidanyl)-4-oxidanylidene-chromen-2-yl]-2-oxidanyl-phenyl]-2-(4-hydroxyphenyl)-5,7-bis(oxidanyl)chromen-4-one, MAGNESIUM ION, ... | | 著者 | Huang, Y.-Y, Luo, H.-B. | | 登録日 | 2024-03-06 | | 公開日 | 2024-06-12 | | 実験手法 | X-RAY DIFFRACTION (2.30003715 Å) | | 主引用文献 | Discovery of amentoflavone as a natural PDE4 inhibitor with anti-fibrotic effects
Chin.Chem.Lett., 2024
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6KO0
 | | The crystal structue of PDE10A complexed with 1i | | 分子名称: | 3-[2-(5-methyl-1-phenyl-benzimidazol-2-yl)ethyl]chromen-4-one, MAGNESIUM ION, ZINC ION, ... | | 著者 | Huang, Y.-Y, Yu, Y.F, Zhang, C, Guo, L, Wu, D, Luo, H.-B. | | 登録日 | 2019-08-07 | | 公開日 | 2020-04-01 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (2.600029 Å) | | 主引用文献 | Discovery and Optimization of Chromone Derivatives as Novel Selective Phosphodiesterase 10 Inhibitors.
Acs Chem Neurosci, 11, 2020
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