6HWO
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![BU of 6hwo by Molmil](/molmil-images/mine/6hwo) | Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-1335 | Descriptor: | 1,2-ETHANEDIOL, 3-[5-[(4aR,8aS)-4-OXIDANYLIDENE-3-PROPAN-2-YL-4a,5,8,8a-TETRAHYDROPHTHALAZIN-1-YL]-2-METHOXY-PHENYL]-N-(PHENYLMETHYL)PROP-2-YNAMIDE, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | Authors: | Singh, A.K, Brown, D.G. | Deposit date: | 2018-10-12 | Release date: | 2019-07-24 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | Alkynamide phthalazinones as a new class of TbrPDEB1 inhibitors (Part 2). Bioorg.Med.Chem., 27, 2019
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6IAG
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![BU of 6iag by Molmil](/molmil-images/mine/6iag) | |
6IBF
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![BU of 6ibf by Molmil](/molmil-images/mine/6ibf) | Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-417 | Descriptor: | (4~{a}~{S},8~{a}~{R})-4-[4-methoxy-3-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-2-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-one, 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | Authors: | Singh, A.K, Brown, D.G. | Deposit date: | 2018-11-29 | Release date: | 2019-12-18 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (2.31 Å) | Cite: | hPDE4D2 structure with inhibitor NPD-417 To be published
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6XZ4
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![BU of 6xz4 by Molmil](/molmil-images/mine/6xz4) | Crystal structure of TLNRD1 | Descriptor: | Talin rod domain-containing protein 1 | Authors: | Cowell, A, Singh, A.K, Brown, D.G, Goult, B.T. | Deposit date: | 2020-02-01 | Release date: | 2020-05-27 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Talin rod domain-containing protein 1 (TLNRD1) is a novel actin-bundling protein which promotes filopodia formation. J.Cell Biol., 220, 2021
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6XZ3
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![BU of 6xz3 by Molmil](/molmil-images/mine/6xz3) | Crystal structure of TLNRD1 4-helix bundle | Descriptor: | 1,2-ETHANEDIOL, Talin rod domain-containing protein 1 | Authors: | Cowell, A, Singh, A.K, Brown, D.G, Goult, B.T. | Deposit date: | 2020-02-01 | Release date: | 2020-05-27 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.19 Å) | Cite: | Talin rod domain-containing protein 1 (TLNRD1) is a novel actin-bundling protein which promotes filopodia formation. J.Cell Biol., 220, 2021
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7A28
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![BU of 7a28 by Molmil](/molmil-images/mine/7a28) | Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-617 | Descriptor: | 1-cycloheptyl-3-(4-methoxy-3-{4-[4-(1H-1,2,3,4-tetrazol-5-yl)phenoxy]butoxy}phenyl)-4,4-dimethyl-4,5-dihydro-1H-pyrazol-5-one, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | Authors: | Singh, A.K, Blaazer, A.R, Zara, L, de Esch, I.J.P, Leurs, R, Brown, D.G. | Deposit date: | 2020-08-16 | Release date: | 2021-08-25 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-617 To be published
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7A2F
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![BU of 7a2f by Molmil](/molmil-images/mine/7a2f) | Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-656 | Descriptor: | 1-cycloheptyl-3-{4-methoxy-3-[2-(4-methoxyphenyl)ethoxy]phenyl}-4,4-dimethyl-4,5-dihydro-1H-pyrazol-5-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: | 2020-08-17 | Release date: | 2021-08-25 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-656 To be published
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7ABJ
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![BU of 7abj by Molmil](/molmil-images/mine/7abj) | Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-1361 | Descriptor: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 5-(3-(cyclopentyloxy)-4-methoxyphenyl)-2-isopropyl-4,4-dimethyl-2,4-dihydro-3H-pyrazol-3-one, ... | Authors: | Singh, A.K, Blaazer, A.R, Zara, L, de Esch, I.J.P, Leurs, R, Brown, D.G. | Deposit date: | 2020-09-07 | Release date: | 2021-10-06 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.11 Å) | Cite: | hPDE4D2 structure with inhibitor NPD-1361 To be published
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7A9V
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![BU of 7a9v by Molmil](/molmil-images/mine/7a9v) | Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-635 | Descriptor: | 1,2-ETHANEDIOL, 1-cycloheptyl-3-[4-methoxy-3-(2-phenylethoxy)phenyl]-4,4-dimethyl-4,5-dihydro-1H-pyrazol-5-one, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | Authors: | Singh, A.K, Blaazer, A.R, Zara, L, de Esch, I.J.P, Leurs, R, Brown, D.G. | Deposit date: | 2020-09-02 | Release date: | 2021-10-06 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.17 Å) | Cite: | hPDE4D2 structure with inhibitor NPD-635 To be published
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7AAG
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![BU of 7aag by Molmil](/molmil-images/mine/7aag) | Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-617 | Descriptor: | 1,2-ETHANEDIOL, 1-cycloheptyl-3-(4-methoxy-3-{4-[4-(1H-1,2,3,4-tetrazol-5-yl)phenoxy]butoxy}phenyl)-4,4-dimethyl-4,5-dihydro-1H-pyrazol-5-one, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | Authors: | Singh, A.K, Blaazer, A.R, Zara, L, de Esch, I.J.P, Leurs, R, Brown, D.G. | Deposit date: | 2020-09-04 | Release date: | 2021-10-06 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | hPDE4D2 structure with inhibitor NPD-617 To be published
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7ABD
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![BU of 7abd by Molmil](/molmil-images/mine/7abd) | Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-768 | Descriptor: | 1,2-ETHANEDIOL, 3-(3-cyclopentyloxy-4-methoxy-phenyl)-4,4-dimethyl-1~{H}-pyrazol-5-one, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | Authors: | Singh, A.K, Blaazer, A.R, Zara, L, de Esch, I.J.P, Leurs, R, Brown, D.G. | Deposit date: | 2020-09-07 | Release date: | 2021-10-06 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.41 Å) | Cite: | hPDE4D2 structure with inhibitor NPD-768 To be published
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7A8Q
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![BU of 7a8q by Molmil](/molmil-images/mine/7a8q) | Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-654 | Descriptor: | 1,2-ETHANEDIOL, 2-cycloheptyl-5-[4-methoxy-3-[[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]methoxy]phenyl]-4,4-dimethyl-pyrazolidin-3-one, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | Authors: | Singh, A.K, Blaazer, A.R, Zara, L, de Esch, I.J.P, Leurs, R, Brown, D.G. | Deposit date: | 2020-08-30 | Release date: | 2021-10-06 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.24 Å) | Cite: | hPDE4D2 structure with inhibitor NPD-654 To be published
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7ABE
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![BU of 7abe by Molmil](/molmil-images/mine/7abe) | Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-769 | Descriptor: | 1,2-ETHANEDIOL, 1-cycloheptyl-3-[3-(cyclopentyloxy)-4-methoxyphenyl]-4,4-dimethyl-4,5-dihydro-1H-pyrazol-5-one, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | Authors: | Singh, A.K, Blaazer, A.R, Zara, L, de Esch, I.J.P, Leurs, R, Brown, D.G. | Deposit date: | 2020-09-07 | Release date: | 2021-10-06 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | hPDE4D2 structure with inhibitor NPD-769 To be published
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7AB9
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![BU of 7ab9 by Molmil](/molmil-images/mine/7ab9) | Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-656 | Descriptor: | 1,2-ETHANEDIOL, 1-cycloheptyl-3-{4-methoxy-3-[2-(4-methoxyphenyl)ethoxy]phenyl}-4,4-dimethyl-4,5-dihydro-1H-pyrazol-5-one, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | Authors: | Singh, A.K, Blaazer, A.R, Zara, L, de Esch, I.J.P, Leurs, R, Brown, D.G. | Deposit date: | 2020-09-07 | Release date: | 2021-10-06 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.19 Å) | Cite: | hPDE4D2 structure with inhibitor NPD-656 To be published
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5L8Y
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![BU of 5l8y by Molmil](/molmil-images/mine/5l8y) | Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-937 | Descriptor: | 2-[(4-{5-[(4aR,8aS)-3-cycloheptyl-4-oxo-3,4,4a,5,8,8a-hexahydrophthalazin-1-yl]-2-methoxyphenyl}phenyl)formamido]-N-(2-hydroxyethyl)acetamide, FORMIC ACID, GLYCEROL, ... | Authors: | Singh, A.K, Anthonyrajah, E.S, Brown, D.G. | Deposit date: | 2016-06-08 | Release date: | 2018-03-14 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.14 Å) | Cite: | Targeting a Subpocket in Trypanosoma brucei Phosphodiesterase B1 (TbrPDEB1) Enables the Structure-Based Discovery of Selective Inhibitors with Trypanocidal Activity. J. Med. Chem., 61, 2018
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5L8C
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![BU of 5l8c by Molmil](/molmil-images/mine/5l8c) | Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-039 | Descriptor: | 4-[5-[(4~{a}~{R},8~{a}~{S})-4-oxidanylidene-3-propan-2-yl-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-yl]-2-methoxy-phenyl]-~{N}-(2-azanyl-2-oxidanylidene-ethyl)benzamide, DI(HYDROXYETHYL)ETHER, FORMIC ACID, ... | Authors: | Singh, A.K, Anthonyrajah, E.S, Brown, D.G. | Deposit date: | 2016-06-07 | Release date: | 2018-03-14 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Targeting a Subpocket in Trypanosoma brucei Phosphodiesterase B1 (TbrPDEB1) Enables the Structure-Based Discovery of Selective Inhibitors with Trypanocidal Activity. J. Med. Chem., 61, 2018
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5LAQ
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![BU of 5laq by Molmil](/molmil-images/mine/5laq) | Crystal structure of human phosphodiesterase 4B catalytic domain with inhibitor NPD-001 | Descriptor: | (4~{a}~{S},8~{a}~{R})-2-cycloheptyl-4-[4-methoxy-3-[4-[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-one, ACETATE ION, MAGNESIUM ION, ... | Authors: | Singh, A.K, Brown, D.G. | Deposit date: | 2016-06-14 | Release date: | 2018-03-14 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Targeting a Subpocket in Trypanosoma brucei Phosphodiesterase B1 (TbrPDEB1) Enables the Structure-Based Discovery of Selective Inhibitors with Trypanocidal Activity. J. Med. Chem., 61, 2018
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5LBO
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![BU of 5lbo by Molmil](/molmil-images/mine/5lbo) | Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-001 | Descriptor: | (4~{a}~{S},8~{a}~{R})-2-cycloheptyl-4-[4-methoxy-3-[4-[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-one, 1,2-ETHANEDIOL, 2,3-DIHYDROXY-1,4-DITHIOBUTANE, ... | Authors: | Singh, A.K, Brown, D.G. | Deposit date: | 2016-06-16 | Release date: | 2018-03-14 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Targeting a Subpocket in Trypanosoma brucei Phosphodiesterase B1 (TbrPDEB1) Enables the Structure-Based Discovery of Selective Inhibitors with Trypanocidal Activity. J. Med. Chem., 61, 2018
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5L9H
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![BU of 5l9h by Molmil](/molmil-images/mine/5l9h) | Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-340 | Descriptor: | 5-[4-methoxy-3-[4-[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4,4-dimethyl-2-propan-2-yl-pyrazol-3-one, FORMIC ACID, GLYCEROL, ... | Authors: | Singh, A.K, Brown, D.G. | Deposit date: | 2016-06-10 | Release date: | 2018-03-14 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Targeting a Subpocket in Trypanosoma brucei Phosphodiesterase B1 (TbrPDEB1) Enables the Structure-Based Discovery of Selective Inhibitors with Trypanocidal Activity. J. Med. Chem., 61, 2018
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8PZ4
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![BU of 8pz4 by Molmil](/molmil-images/mine/8pz4) | Structure of alginate transporter, AlgE, solved at wavelength 2.755 A | Descriptor: | (2R)-2,3-DIHYDROXYPROPYL(7Z)-PENTADEC-7-ENOATE, (2S)-2,3-DIHYDROXYPROPYL(7Z)-PENTADEC-7-ENOATE, 3,6,9,12,15,18,21,24-OCTAOXAHEXACOSAN-1-OL, ... | Authors: | Duman, R, El Omari, K, Mykhaylyk, V, Orr, C, Wagner, A, Vogeley, L, Brown, D.G. | Deposit date: | 2023-07-26 | Release date: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | Experimental phasing opportunities for macromolecular crystallography at very long wavelengths. Commun Chem, 6, 2023
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8PYV
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![BU of 8pyv by Molmil](/molmil-images/mine/8pyv) | Structure of Human PS-1 GSH-analog complex, solved at wavelength 2.755 A | Descriptor: | L-gamma-glutamyl-S-(2-biphenyl-4-yl-2-oxoethyl)-L-cysteinylglycine, PALMITIC ACID, Prostaglandin E synthase | Authors: | Duman, R, El Omari, K, Mykhaylyk, V, Orr, C, Wagner, A, Vogeley, L, Brown, D.G. | Deposit date: | 2023-07-26 | Release date: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | Experimental phasing opportunities for macromolecular crystallography at very long wavelengths. Commun Chem, 6, 2023
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3ZVV
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![BU of 3zvv by Molmil](/molmil-images/mine/3zvv) | Fragment Bound to PI3Kinase gamma | Descriptor: | 5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-amine, PHOSPHATIDYLINOSITOL-4,5-BISPHOSPHATE 3-KINASE CATALYTIC SUBUNIT GAMMA ISOFORM | Authors: | Hughes, S.J, Milan, D.S, Kilty, I.C, Lewthwaite, R.A, Mathias, J.P, O'Reilly, M.A, Phelan, A, Baldock, D.A, Brown, D.G. | Deposit date: | 2011-07-27 | Release date: | 2011-09-28 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Fragment based discovery of a novel and selective PI3 kinase inhibitor. Bioorg. Med. Chem. Lett., 21, 2011
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2VNT
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![BU of 2vnt by Molmil](/molmil-images/mine/2vnt) | UROKINASE-TYPE PLASMINOGEN ACTIVATOR INHIBITOR COMPLEX WITH A 1-(7- SULPHOAMIDOISOQUINOLINYL)GUANIDINE | Descriptor: | 1-({4-CHLORO-1-[(DIAMINOMETHYLIDENE)AMINO]ISOQUINOLIN-7-YL}SULFONYL)-D-PROLINE, SULFATE ION, UROKINASE-TYPE PLASMINOGEN ACTIVATOR | Authors: | Fish, P.V, Barber, C.G, Brown, D.G, Butt, R, Henry, B.T, Horne, V, Huggins, J.P, Mccleverty, D, Phillips, C, Webster, R, Dickinson, R.P, Collis, M.G, King, E, O'Gara, M, Mcintosh, F. | Deposit date: | 2008-02-07 | Release date: | 2008-02-19 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Selective Urokinase-Type Plasminogen Activator (Upa) Inhibitors 4. 1-(7-Sulphonamidoisoquinolinyl) Guanidines J.Med.Chem., 50, 2007
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6RFW
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![BU of 6rfw by Molmil](/molmil-images/mine/6rfw) | Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-1039 | Descriptor: | 3-[5-[(4~{a}~{R},8~{a}~{S})-4-oxidanylidene-3-propan-2-yl-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-yl]-2-methoxy-phenyl]-~{N}-[2-(2-fluorophenyl)ethyl]prop-2-ynamide, FORMIC ACID, GLYCEROL, ... | Authors: | Singh, A.K, Brown, D.G. | Deposit date: | 2019-04-16 | Release date: | 2019-07-24 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.183 Å) | Cite: | Alkynamide phthalazinones as a new class of TbrPDEB1 inhibitors (Part 2). Bioorg.Med.Chem., 27, 2019
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6RGK
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![BU of 6rgk by Molmil](/molmil-images/mine/6rgk) | Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-055 | Descriptor: | 3-[5-[(4~{a}~{R},8~{a}~{S})-3-cycloheptyl-4-oxidanylidene-4~{a},5,6,7,8,8~{a}-hexahydrophthalazin-1-yl]-2-methoxy-phenyl]-~{N}-butyl-prop-2-ynamide, FORMIC ACID, GLYCEROL, ... | Authors: | Singh, A.K, Brown, D.G. | Deposit date: | 2019-04-16 | Release date: | 2019-07-24 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | Alkynamide phthalazinones as a new class of TbrPDEB1 inhibitors (Part 2). Bioorg.Med.Chem., 27, 2019
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