3S3G
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![BU of 3s3g by Molmil](/molmil-images/mine/3s3g) | Crystal Structure of Human Aldose Reductase Complexed with Tolmetin | Descriptor: | Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Tolmetin | Authors: | Zheng, X, Chen, J, Luo, H, Hu, X. | Deposit date: | 2011-05-18 | Release date: | 2012-04-04 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | The molecular basis for inhibition of sulindac and its metabolites towards human aldose reductase. Febs Lett., 586, 2012
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7XAB
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![BU of 7xab by Molmil](/molmil-images/mine/7xab) | Crystal structure of PDE4D catalytic domain complexed with compound 22d | Descriptor: | 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, ... | Authors: | Huang, Y.-Y, He, X, Luo, H.-B. | Deposit date: | 2022-03-17 | Release date: | 2023-02-22 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.00067449 Å) | Cite: | 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
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![BU of 7xaa by Molmil](/molmil-images/mine/7xaa) | Crystal structure of PDE4D catalytic domain complexed with compound 21d | Descriptor: | 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, ... | Authors: | Huang, Y.-Y, He, X, Luo, H.-B. | Deposit date: | 2022-03-17 | Release date: | 2023-02-22 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.100414 Å) | Cite: | 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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6IJI
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![BU of 6iji by Molmil](/molmil-images/mine/6iji) | Crystal structure of PDE10 in complex with inhibitor 2b | Descriptor: | 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, ... | Authors: | Huang, Y.Y, Yu, Y.F, Zhang, C, Wu, D, Wu, Y, Luo, H.B. | Deposit date: | 2018-10-10 | Release date: | 2019-04-10 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | 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
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![BU of 6ijh by Molmil](/molmil-images/mine/6ijh) | Crystal structure of PDE10 in complex with inhibitor AF-399/14387019 | Descriptor: | 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, ... | Authors: | Huang, Y.Y, Yu, Y.F, Zhang, C, Wu, D, Wu, Y, Luo, H.B. | Deposit date: | 2018-10-10 | Release date: | 2019-04-10 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | 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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5WQA
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![BU of 5wqa by Molmil](/molmil-images/mine/5wqa) | Crystal structure of PDE4D catalytic domain complexed with Selaginpulvilins K | Descriptor: | 1-[2-(4-hydroxyphenyl)ethynyl]-9,9-bis(4-methoxyphenyl)-7-oxidanyl-fluorene-2-carbaldehyde, MAGNESIUM ION, ZINC ION, ... | Authors: | Huang, Y, Zhang, T, Zheng, X, Yin, S, Luo, H.B. | Deposit date: | 2016-11-24 | Release date: | 2017-02-22 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | The discovery, complex crystal structure, and recognition mechanism of a novel natural PDE4 inhibitor from Selaginella pulvinata Biochem. Pharmacol., 130, 2017
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7XBB
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![BU of 7xbb by Molmil](/molmil-images/mine/7xbb) | Crystal structure of PDE4D catalytic domain complexed with compound 23a | Descriptor: | (2~{R},4~{S})-6-ethyl-2-[(2~{E})-2-hydroxyiminoethyl]-2,8-dimethyl-4-(2-methylprop-1-enyl)-3,4-dihydropyrano[3,2-c][1,8]naphthyridin-5-one, Isoform 3 of cAMP-specific 3',5'-cyclic phosphodiesterase 4D, MAGNESIUM ION, ... | Authors: | Huang, Y.-Y, Luo, H.-B. | Deposit date: | 2022-03-21 | Release date: | 2022-07-06 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.100009 Å) | Cite: | Structure-based optimization of Toddacoumalone as highly potent and selective PDE4 inhibitors with anti-inflammatory effects. Biochem Pharmacol, 202, 2022
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7W4X
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![BU of 7w4x by Molmil](/molmil-images/mine/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
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7W4Y
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![BU of 7w4y by Molmil](/molmil-images/mine/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
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7F2M
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![BU of 7f2m by Molmil](/molmil-images/mine/7f2m) | Crystal structure of PDE4D catalytic domain complexed with compound 18d | Descriptor: | (~{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, ... | Authors: | Huang, Y.-Y, He, X, Luo, H.-B. | Deposit date: | 2021-06-11 | Release date: | 2021-10-20 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.20004153 Å) | Cite: | 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
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![BU of 7f2k by Molmil](/molmil-images/mine/7f2k) | Crystal structure of PDE4D catalytic domain complexed with compound 17a | Descriptor: | (~{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, ... | Authors: | Huang, Y.-Y, He, X, Luo, H.-B. | Deposit date: | 2021-06-11 | Release date: | 2021-10-20 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.10001969 Å) | Cite: | 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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7F2L
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![BU of 7f2l by Molmil](/molmil-images/mine/7f2l) | Crystal structure of PDE4D catalytic domain complexed with compound 18a | Descriptor: | (~{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, ... | Authors: | Huang, Y.-Y, He, X, Luo, H.-B. | Deposit date: | 2021-06-11 | Release date: | 2021-10-20 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.10111427 Å) | Cite: | 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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7CWF
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![BU of 7cwf by Molmil](/molmil-images/mine/7cwf) | Crystal structure of PDE8A catalytic domain in complex with 2c | Descriptor: | 9-[[4-[2,2-bis(fluoranyl)ethoxy]pyridin-2-yl]methyl]-2-chloranyl-purin-6-amine, High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A, MAGNESIUM ION, ... | Authors: | Huang, Y, Wu, X.-N, Zhou, Q, Wu, Y, Luo, H.-B. | Deposit date: | 2020-08-28 | Release date: | 2021-09-01 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Rational Design of 2-Chloroadenine Derivatives as Highly Selective Phosphodiesterase 8A Inhibitors. J.Med.Chem., 63, 2020
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7CWG
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![BU of 7cwg by Molmil](/molmil-images/mine/7cwg) | Crystal structure of PDE8A catalytic domain in complex with 3a | Descriptor: | 9-[(1~{S})-1-[4-[2,2-bis(fluoranyl)ethoxy]pyridin-2-yl]ethyl]-2-chloranyl-purin-6-amine, High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A, MAGNESIUM ION, ... | Authors: | Huang, Y, Wu, X.-N, Zhou, Q, Wu, Y, Luo, H.-B. | Deposit date: | 2020-08-28 | Release date: | 2021-09-01 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Rational Design of 2-Chloroadenine Derivatives as Highly Selective Phosphodiesterase 8A Inhibitors. J.Med.Chem., 63, 2020
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7CWA
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![BU of 7cwa by Molmil](/molmil-images/mine/7cwa) | Crystal structure of PDE8A catalytic domain in complex with clofarabine | Descriptor: | 2-CHLORO-9-(2-DEOXY-2-FLUORO-B -D-ARABINOFURANOSYL)-9H-PURIN-6-AMINE, High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A, MAGNESIUM ION, ... | Authors: | Huang, Y, Wu, X.-N, Zhou, Q, Wu, Y, Luo, H.-B. | Deposit date: | 2020-08-27 | Release date: | 2021-09-01 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Rational Design of 2-Chloroadenine Derivatives as Highly Selective Phosphodiesterase 8A Inhibitors. J.Med.Chem., 63, 2020
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7WVR
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![BU of 7wvr by Molmil](/molmil-images/mine/7wvr) | |
7E56
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![BU of 7e56 by Molmil](/molmil-images/mine/7e56) | |
7VTW
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![BU of 7vtw by Molmil](/molmil-images/mine/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
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7VSL
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![BU of 7vsl by Molmil](/molmil-images/mine/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
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7VTV
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![BU of 7vtv by Molmil](/molmil-images/mine/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
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7VTX
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![BU of 7vtx by Molmil](/molmil-images/mine/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
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7F0I
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![BU of 7f0i by Molmil](/molmil-images/mine/7f0i) | phosphodiesterase-9A in complex with inhibitor 4b | Descriptor: | 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, ... | Authors: | Wu, Y, Huang, Y.Y, Luo, H.B. | Deposit date: | 2021-06-04 | Release date: | 2022-04-13 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.70000887 Å) | Cite: | Discovery of Potent Phosphodiesterase-9 Inhibitors for the Treatment of Hepatic Fibrosis J.Med.Chem., 64, 2021
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7FAQ
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![BU of 7faq by Molmil](/molmil-images/mine/7faq) | Crystal structure of PDE5A in complex with inhibitor L1 | Descriptor: | 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, ... | Authors: | Wu, D, Huang, Y.Y, Luo, H.B. | Deposit date: | 2021-07-07 | Release date: | 2022-05-18 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.200136 Å) | Cite: | Free energy perturbation (FEP)-guided scaffold hopping. Acta Pharm Sin B, 12, 2022
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7FAR
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![BU of 7far by Molmil](/molmil-images/mine/7far) | Crystal structure of PDE5A in complex with inhibitor L12 | Descriptor: | 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, ... | Authors: | Wu, D, Huang, Y.Y, Luo, H.B. | Deposit date: | 2021-07-07 | Release date: | 2022-05-18 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.40006471 Å) | Cite: | Free energy perturbation (FEP)-guided scaffold hopping. Acta Pharm Sin B, 12, 2022
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3V35
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![BU of 3v35 by Molmil](/molmil-images/mine/3v35) | Aldose reductase complexed with a nitro compound | Descriptor: | 2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl acetate, Aldose reductase, DIMETHYLFORMAMIDE, ... | Authors: | Zheng, X, Zhang, L, Chen, Y, Luo, H, Hu, X. | Deposit date: | 2011-12-13 | Release date: | 2012-08-29 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Partial inhibition of aldose reductase by nitazoxanide and its molecular basis. Chemmedchem, 7, 2012
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