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5U7J
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BU of 5u7j by Molmil
PDE2 catalytic domain complexed with inhibitors
Descriptor: 5-[2-(2-methoxyphenyl)ethoxy]-3-(2-methylpropyl)[1,2,4]triazolo[4,3-a]pyrazine, MAGNESIUM ION, ZINC ION, ...
Authors:Pandit, J, Parris, K.
Deposit date:2016-12-12
Release date:2017-06-28
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Application of Structure-Based Design and Parallel Chemistry to Identify a Potent, Selective, and Brain Penetrant Phosphodiesterase 2A Inhibitor.
J. Med. Chem., 60, 2017
5TZW
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BU of 5tzw by Molmil
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 2A IN COMPLEX WITH 1-[(3,4-difluorophenyl)carbonyl]-3,3-difluoro-5-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}piperidine
Descriptor: MAGNESIUM ION, ZINC ION, [(5S)-3,3-difluoro-5-(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl](3,4-difluorophenyl)methanone, ...
Authors:Xu, R, Aertgeerts, K.
Deposit date:2016-11-22
Release date:2017-02-22
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.59 Å)
Cite:Design and Synthesis of Novel and Selective Phosphodiesterase 2 (PDE2a) Inhibitors for the Treatment of Memory Disorders.
J. Med. Chem., 60, 2017
5TZA
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BU of 5tza by Molmil
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 2A WITH 3-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl-1-[(naphthalene-2-yl)carbonyl]piperidine
Descriptor: MAGNESIUM ION, ZINC ION, [(3S)-3-(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl](naphthalen-2-yl)methanone, ...
Authors:Xu, R, Aertgeerts, K.
Deposit date:2016-11-21
Release date:2017-02-22
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Design and Synthesis of Novel and Selective Phosphodiesterase 2 (PDE2a) Inhibitors for the Treatment of Memory Disorders.
J. Med. Chem., 60, 2017
5U7D
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BU of 5u7d by Molmil
PDE2 catalytic domain complexed with inhibitors
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:Pandit, J, Parris, K.
Deposit date:2016-12-12
Release date:2017-06-28
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Application of Structure-Based Design and Parallel Chemistry to Identify a Potent, Selective, and Brain Penetrant Phosphodiesterase 2A Inhibitor.
J. Med. Chem., 60, 2017
5TZZ
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CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 2A IN COMPLEX WITH 1-[(3-bromo-4-fluorophenyl)carbonyl]-3,3-difluoro-5-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}piperidine
Descriptor: (3-bromo-4-fluorophenyl)[(5S)-3,3-difluoro-5-(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone, MAGNESIUM ION, ZINC ION, ...
Authors:Xu, R, Aertgeerts, K.
Deposit date:2016-11-22
Release date:2017-02-22
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Design and Synthesis of Novel and Selective Phosphodiesterase 2 (PDE2a) Inhibitors for the Treatment of Memory Disorders.
J. Med. Chem., 60, 2017
5U7K
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BU of 5u7k by Molmil
PDE2 catalytic domain complexed with inhibitors
Descriptor: 3-[5-(4-ethylphenyl)-1-methyl-1H-pyrazol-4-yl]-5-propoxy[1,2,4]triazolo[4,3-a]pyrazine, CHLORIDE ION, MAGNESIUM ION, ...
Authors:Pandit, J, Parris, K.
Deposit date:2016-12-12
Release date:2017-06-28
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.06 Å)
Cite:Application of Structure-Based Design and Parallel Chemistry to Identify a Potent, Selective, and Brain Penetrant Phosphodiesterase 2A Inhibitor.
J. Med. Chem., 60, 2017
5UOY
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BU of 5uoy by Molmil
Crystal structure of human PDE1B catalytic domain in complex with inhibitor 16j (6-(4-Methoxybenzyl)-9-((tetrahydro-2H-pyran-4-yl)methyl)-8,9,10,11-tetrahydropyrido[4',3':4,5]thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-5(6H)-one)
Descriptor: 6-[(4-methoxyphenyl)methyl]-9-[(oxan-4-yl)methyl]-8,9,10,11-tetrahydropyrido[4',3':4,5]thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-5(6H)-one, Calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B, MAGNESIUM ION, ...
Authors:Cedervall, E.P, Allerston, C.K, Xu, R, Sridhar, V, Barker, R, Aertgeerts, K.
Deposit date:2017-02-01
Release date:2017-04-26
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.82 Å)
Cite:Discovery of Selective Phosphodiesterase 1 Inhibitors with Memory Enhancing Properties.
J. Med. Chem., 60, 2017
5UP0
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BU of 5up0 by Molmil
Crystal structure of human PDE1B catalytic domain in complex with inhibitor 3 (6-(4-chlorobenzyl)-8,9,10,11-tetrahydrobenzo[4,5]thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-5(6H)-one)
Descriptor: 6-[(4-chlorophenyl)methyl]-8,9,10,11-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-5(6H)-one, Calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B, MAGNESIUM ION, ...
Authors:Cedervall, E.P, Allerston, C.K, Xu, R, Sridhar, V, Barker, R, Aertgeerts, K.
Deposit date:2017-02-01
Release date:2017-04-26
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.04 Å)
Cite:Discovery of Selective Phosphodiesterase 1 Inhibitors with Memory Enhancing Properties.
J. Med. Chem., 60, 2017
5VP1
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BU of 5vp1 by Molmil
Discovery of Clinical Candidate N-{(1S)-1-[3-Fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl}-7-methoxy-2-oxo-2,3-dihydropyrido[2,3-b]pyrazine-4(1H)-carboxamide (TAK-915), A Highly Potent, Selective, and Brain-Penetrating Phosphodiesterase 2A Inhibitor for the Treatment of Cognitive Disorders
Descriptor: MAGNESIUM ION, N-{(1S)-2-hydroxy-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl}-6-methyl-5-(3-methyl-1H-1,2,4-triazol-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide, ZINC ION, ...
Authors:Hoffman, I.D.
Deposit date:2017-05-03
Release date:2017-12-27
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.86 Å)
Cite:Discovery of a Novel Series of Pyrazolo[1,5-a]pyrimidine-Based Phosphodiesterase 2A Inhibitors Structurally Different from N-((1S)-1-(3-Fluoro-4-(trifluoromethoxy)phenyl)-2-methoxyethyl)-7-methoxy-2-oxo-2,3-dihydropyrido[2,3-b]pyrazine-4(1H)-carboxamide (TAK-915), for the Treatment of Cognitive Disorders.
Chem. Pharm. Bull., 65, 2017
5VYD
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BU of 5vyd by Molmil
Crystal structure of phosphodiesterase domain of RhoPDE fusion protein from the Choanoflagellate Salpingoeca rosetta
Descriptor: MAGNESIUM ION, Phosphodiesterase, ZINC ION
Authors:Prem Kumar, R, Lamarche, L.B, Oprian, D.D.
Deposit date:2017-05-25
Release date:2017-10-18
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Purification and Characterization of RhoPDE, a Retinylidene/Phosphodiesterase Fusion Protein and Potential Optogenetic Tool from the Choanoflagellate Salpingoeca rosetta.
Biochemistry, 56, 2017
5VP0
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BU of 5vp0 by Molmil
Discovery of Clinical Candidate N-{(1S)-1-[3-Fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl}-7-methoxy-2-oxo-2,3-dihydropyrido[2,3-b]pyrazine-4(1H)-carboxamide (TAK-915), A Highly Potent, Selective, and Brain-Penetrating Phosphodiesterase 2A Inhibitor for the Treatment of Cognitive Disorders
Descriptor: MAGNESIUM ION, N-{(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl}-7-methoxy-2-oxo-2,3-dihydropyrido[2,3-b]pyrazine-4(1H)-carboxamide, ZINC ION, ...
Authors:Hoffman, I.D.
Deposit date:2017-05-03
Release date:2017-08-23
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Discovery of Clinical Candidate N-((1S)-1-(3-Fluoro-4-(trifluoromethoxy)phenyl)-2-methoxyethyl)-7-methoxy-2-oxo-2,3-dihydropyrido[2,3-b]pyrazine-4(1H)-carboxamide (TAK-915): A Highly Potent, Selective, and Brain-Penetrating Phosphodiesterase 2A Inhibitor for the Treatment of Cognitive Disorders.
J. Med. Chem., 60, 2017
5W6E
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BU of 5w6e by Molmil
PDE1b complexed with compound 3S
Descriptor: 7,8-dimethoxy-N-[(2S)-1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]quinazolin-4-amine, Calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B, MAGNESIUM ION, ...
Authors:Vajdos, F.F.
Deposit date:2017-06-16
Release date:2018-05-30
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Discovery of Potent and Selective Periphery-Restricted Quinazoline Inhibitors of the Cyclic Nucleotide Phosphodiesterase PDE1.
J. Med. Chem., 61, 2018
1XM4
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BU of 1xm4 by Molmil
Catalytic Domain Of Human Phosphodiesterase 4B In Complex With Piclamilast
Descriptor: 3-(CYCLOPENTYLOXY)-N-(3,5-DICHLOROPYRIDIN-4-YL)-4-METHOXYBENZAMIDE, MAGNESIUM ION, ZINC ION, ...
Authors:Card, G.L, England, B.P, Suzuki, Y, Fong, D, Powell, B, Lee, B, Luu, C, Tabrizizad, M, Gillette, S, Ibrahim, P.N, Artis, D.R, Bollag, G, Milburn, M.V, Kim, S.-H, Schlessinger, J, Zhang, K.Y.J.
Deposit date:2004-10-01
Release date:2004-12-14
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.31 Å)
Cite:Structural Basis for the Activity of Drugs that Inhibit Phosphodiesterases.
STRUCTURE, 12, 2004
1XLX
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Catalytic Domain Of Human Phosphodiesterase 4B In Complex With Cilomilast
Descriptor: CILOMILAST, MAGNESIUM ION, ZINC ION, ...
Authors:Card, G.L, England, B.P, Suzuki, Y, Fong, D, Powell, B, Lee, B, Luu, C, Tabrizizad, M, Gillette, S, Ibrahim, P.N, Artis, D.R, Bollag, G, Milburn, M.V, Kim, S.-H, Schlessinger, J, Zhang, K.Y.J.
Deposit date:2004-09-30
Release date:2004-12-14
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.19 Å)
Cite:Structural Basis for the Activity of Drugs that Inhibit Phosphodiesterases.
Structure, 12, 2004
1XM6
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BU of 1xm6 by Molmil
Catalytic Domain Of Human Phosphodiesterase 4B In Complex With (R)-Mesopram
Descriptor: (5R)-5-(4-methoxy-3-propoxyphenyl)-5-methyl-1,3-oxazolidin-2-one, MAGNESIUM ION, ZINC ION, ...
Authors:Card, G.L, England, B.P, Suzuki, Y, Fong, D, Powell, B, Lee, B, Luu, C, Tabrizizad, M, Gillette, S, Ibrahim, P.N, Artis, D.R, Bollag, G, Milburn, M.V, Kim, S.-H, Schlessinger, J, Zhang, K.Y.J.
Deposit date:2004-10-01
Release date:2004-12-14
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.92 Å)
Cite:Structural Basis for the Activity of Drugs that Inhibit Phosphodiesterases.
STRUCTURE, 12, 2004
1XOR
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BU of 1xor by Molmil
Catalytic Domain Of Human Phosphodiesterase 4D In Complex With Zardaverine
Descriptor: 6-(4-DIFLUOROMETHOXY-3-METHOXY-PHENYL)-2H-PYRIDAZIN-3-ONE, MAGNESIUM ION, ZINC ION, ...
Authors:Card, G.L, England, B.P, Suzuki, Y, Fong, D, Powell, B, Lee, B, Luu, C, Tabrizizad, M, Gillette, S, Ibrahim, P.N, Artis, D.R, Bollag, G, Milburn, M.V, Kim, S.-H, Schlessinger, J, Zhang, K.Y.J.
Deposit date:2004-10-06
Release date:2004-12-14
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (1.54 Å)
Cite:Structural Basis for the Activity of Drugs that Inhibit Phosphodiesterases.
STRUCTURE, 12, 2004
1XOS
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Catalytic Domain Of Human Phosphodiesterase 4B In Complex With Sildenafil
Descriptor: 5-{2-ETHOXY-5-[(4-METHYLPIPERAZIN-1-YL)SULFONYL]PHENYL}-1-METHYL-3-PROPYL-1H,6H,7H-PYRAZOLO[4,3-D]PYRIMIDIN-7-ONE, MAGNESIUM ION, SULFATE ION, ...
Authors:Card, G.L, England, B.P, Suzuki, Y, Fong, D, Powell, B, Lee, B, Luu, C, Tabrizizad, M, Gillette, S, Ibrahim, P.N, Artis, D.R, Bollag, G, Milburn, M.V, Kim, S.-H, Schlessinger, J, Zhang, K.Y.J.
Deposit date:2004-10-06
Release date:2004-12-14
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.28 Å)
Cite:Structural Basis for the Activity of Drugs that Inhibit Phosphodiesterases.
STRUCTURE, 12, 2004
1XOZ
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Catalytic Domain Of Human Phosphodiesterase 5A In Complex With Tadalafil
Descriptor: 6-BENZO[1,3]DIOXOL-5-YL-2-METHYL-2,3,6,7,12,12A-HEXAHYDRO-PYRAZINO[1',2':1,6]PYRIDO[3,4-B]INDOLE-1,4-DIONE, MAGNESIUM ION, ZINC ION, ...
Authors:Card, G.L, England, B.P, Suzuki, Y, Fong, D, Powell, B, Lee, B, Luu, C, Tabrizizad, M, Gillette, S, Ibrahim, P.N, Artis, D.R, Bollag, G, Milburn, M.V, Kim, S.-H, Schlessinger, J, Zhang, K.Y.J.
Deposit date:2004-10-07
Release date:2004-12-14
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (1.37 Å)
Cite:Structural Basis for the Activity of Drugs that Inhibit Phosphodiesterases.
STRUCTURE, 12, 2004
1XLZ
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Catalytic Domain Of Human Phosphodiesterase 4B In Complex With Filaminast
Descriptor: (1E)-1-[3-(CYCLOPENTYLOXY)-4-METHOXYPHENYL]ETHANONE O-(AMINOCARBONYL)OXIME, MAGNESIUM ION, ZINC ION, ...
Authors:Card, G.L, England, B.P, Suzuki, Y, Fong, D, Powell, B, Lee, B, Luu, C, Tabrizizad, M, Gillette, S, Ibrahim, P.N, Artis, D.R, Bollag, G, Milburn, M.V, Kim, S.-H, Schlessinger, J, Zhang, K.Y.J.
Deposit date:2004-09-30
Release date:2004-12-14
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.06 Å)
Cite:Structural Basis for the Activity of Drugs that Inhibit Phosphodiesterases.
STRUCTURE, 12, 2004
1XOT
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Catalytic Domain Of Human Phosphodiesterase 4B In Complex With Vardenafil
Descriptor: 2-{2-ETHOXY-5-[(4-ETHYLPIPERAZIN-1-YL)SULFONYL]PHENYL}-5-METHYL-7-PROPYLIMIDAZO[5,1-F][1,2,4]TRIAZIN-4(1H)-ONE, MAGNESIUM ION, ZINC ION, ...
Authors:Card, G.L, England, B.P, Suzuki, Y, Fong, D, Powell, B, Lee, B, Luu, C, Tabrizizad, M, Gillette, S, Ibrahim, P.N, Artis, D.R, Bollag, G, Milburn, M.V, Kim, S.-H, Schlessinger, J, Zhang, K.Y.J.
Deposit date:2004-10-06
Release date:2004-12-14
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.34 Å)
Cite:Structural Basis for the Activity of Drugs that Inhibit Phosphodiesterases.
STRUCTURE, 12, 2004
1XMU
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Catalytic Domain Of Human Phosphodiesterase 4B In Complex With Roflumilast
Descriptor: 3-(CYCLOPROPYLMETHOXY)-N-(3,5-DICHLOROPYRIDIN-4-YL)-4-(DIFLUOROMETHOXY)BENZAMIDE, MAGNESIUM ION, ZINC ION, ...
Authors:Card, G.L, England, B.P, Suzuki, Y, Fong, D, Powell, B, Lee, B, Luu, C, Tabrizizad, M, Gillette, S, Ibrahim, P.N, Artis, D.R, Bollag, G, Milburn, M.V, Kim, S.-H, Schlessinger, J, Zhang, K.Y.J.
Deposit date:2004-10-04
Release date:2004-12-14
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structural Basis for the Activity of Drugs that Inhibit Phosphodiesterases.
STRUCTURE, 12, 2004
1XOQ
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Catalytic Domain Of Human Phosphodiesterase 4D In Complex With Roflumilast
Descriptor: 1,2-ETHANEDIOL, 3-(CYCLOPROPYLMETHOXY)-N-(3,5-DICHLOROPYRIDIN-4-YL)-4-(DIFLUOROMETHOXY)BENZAMIDE, MAGNESIUM ION, ...
Authors:Card, G.L, England, B.P, Suzuki, Y, Fong, D, Powell, B, Lee, B, Luu, C, Tabrizizad, M, Gillette, S, Ibrahim, P.N, Artis, D.R, Bollag, G, Milburn, M.V, Kim, S.-H, Schlessinger, J, Zhang, K.Y.J.
Deposit date:2004-10-06
Release date:2004-12-14
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (1.83 Å)
Cite:Structural Basis for the Activity of Drugs that Inhibit Phosphodiesterases.
STRUCTURE, 12, 2004
1XN0
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Catalytic Domain Of Human Phosphodiesterase 4B In Complex With (R,S)-Rolipram
Descriptor: MAGNESIUM ION, ROLIPRAM, ZINC ION, ...
Authors:Card, G.L, England, B.P, Suzuki, Y, Fong, D, Powell, B, Lee, B, Luu, C, Tabrizizad, M, Gillette, S, Ibrahim, P.N, Artis, D.R, Bollag, G, Milburn, M.V, Kim, S.-H, Schlessinger, J, Zhang, K.Y.J.
Deposit date:2004-10-04
Release date:2004-12-14
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.31 Å)
Cite:Structural Basis for the Activity of Drugs that Inhibit Phosphodiesterases.
STRUCTURE, 12, 2004
1XP0
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Catalytic Domain Of Human Phosphodiesterase 5A In Complex With Vardenafil
Descriptor: 2-{2-ETHOXY-5-[(4-ETHYLPIPERAZIN-1-YL)SULFONYL]PHENYL}-5-METHYL-7-PROPYLIMIDAZO[5,1-F][1,2,4]TRIAZIN-4(1H)-ONE, MAGNESIUM ION, ZINC ION, ...
Authors:Card, G.L, England, B.P, Suzuki, Y, Fong, D, Powell, B, Lee, B, Luu, C, Tabrizizad, M, Gillette, S, Ibrahim, P.N, Artis, D.R, Bollag, G, Milburn, M.V, Kim, S.-H, Schlessinger, J, Zhang, K.Y.J.
Deposit date:2004-10-07
Release date:2004-12-14
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (1.79 Å)
Cite:Structural Basis for the Activity of Drugs that Inhibit Phosphodiesterases.
STRUCTURE, 12, 2004
1XON
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Catalytic Domain Of Human Phosphodiesterase 4D In Complex With Piclamilast
Descriptor: 1,2-ETHANEDIOL, 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 3-(CYCLOPENTYLOXY)-N-(3,5-DICHLOROPYRIDIN-4-YL)-4-METHOXYBENZAMIDE, ...
Authors:Card, G.L, England, B.P, Suzuki, Y, Fong, D, Powell, B, Lee, B, Luu, C, Tabrizizad, M, Gillette, S, Ibrahim, P.N, Artis, D.R, Bollag, G, Milburn, M.V, Kim, S.-H, Schlessinger, J, Zhang, K.Y.J.
Deposit date:2004-10-06
Release date:2004-12-14
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (1.72 Å)
Cite:Structural Basis for the Activity of Drugs that Inhibit Phosphodiesterases.
STRUCTURE, 12, 2004

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