4HEJ
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![BU of 4hej by Molmil](/molmil-images/mine/4hej) | Discovery of Selective and Potent Inhibitors of Gram-positive Bacterial Thymidylate Kinase (TMK): Compund 16 | Descriptor: | 5-methyl-1-[(3S)-1-{3-[3-(trifluoromethyl)phenoxy]benzyl}piperidin-3-yl]pyrimidine-2,4(1H,3H)-dione, Thymidylate kinase | Authors: | Martinez-Botella, G, Breen, J, Duffy, J, Dumas, J, Geng, B, Gowers, I, Green, O, Guler, S, Hentemann, M, Hernandez-Juan, F, Joseph-McCarthy, D, Kawatkar, S, Larsen, N, Lazari, O, Loch, J, Macritchie, J. | Deposit date: | 2012-10-03 | Release date: | 2012-10-24 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Discovery of Selective and Potent Inhibitors of Gram-Positive Bacterial Thymidylate Kinase (TMK). J.Med.Chem., 55, 2012
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4UFZ
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![BU of 4ufz by Molmil](/molmil-images/mine/4ufz) | Synthesis of Novel NAD Dependant DNA Ligase Inhibitors via Negishi Cross-Coupling: Development of SAR and Resistance Studies | Descriptor: | 1-(2,4-dimethylbenzyl)-6-oxo-1,6-dihydropyridine-3-carboxamide, 5,7-bis(azanyl)-2-tert-butyl-4-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidine-6-carbonitrile, DNA LIGASE | Authors: | Murphy-Benenato, K.E, Boriack-Sjodin, P.A, Martinez-Botella, G, Carcanague, D, Gingipali, L, Gowravaram, M, Harang, J, Hale, M, Ioannidis, G, Jahic, H, Johnstone, M, Kutschke, A, Laganas, V.A, Loch, J, Oguto, H, Patel, S.J. | Deposit date: | 2015-03-20 | Release date: | 2015-10-28 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.33 Å) | Cite: | Negishi Cross-Coupling Enabled Synthesis of Novel Nad(+)-Dependent DNA Ligase Inhibitors and Sar Development. Bioorg.Med.Chem.Lett., 25, 2015
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4GFD
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![BU of 4gfd by Molmil](/molmil-images/mine/4gfd) | Thymidylate kinase (TMK) from S. Aureus in complex with TK-666 | Descriptor: | 2-(3-bromophenoxy)-4-{(1R)-3,3-dimethyl-1-[(3S)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)piperidin-1-yl]butyl}benzoic acid, Thymidylate kinase | Authors: | Olivier, N.B, Martinez-Botella, G, Keating, T. | Deposit date: | 2012-08-03 | Release date: | 2012-10-24 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | In Vivo Validation of Thymidylate Kinase (TMK) with a Rationally Designed, Selective Antibacterial Compound. Acs Chem.Biol., 7, 2012
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4HLC
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![BU of 4hlc by Molmil](/molmil-images/mine/4hlc) | Sulfonylpiperidines as Novel, Antibacterial Inhibitors of Gram-Positive Thymidylate Kinase (TMK): Compound 5 | Descriptor: | 4-{[(3S)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)piperidin-1-yl]sulfonyl}-2-(3-methylphenoxy)benzoic acid, Thymidylate kinase | Authors: | Boriack-Sjodin, A, Olivier, N. | Deposit date: | 2012-10-16 | Release date: | 2012-10-31 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Sulfonylpiperidines as novel, antibacterial inhibitors of Gram-positive thymidylate kinase (TMK). Bioorg.Med.Chem.Lett., 23, 2013
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4HLD
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![BU of 4hld by Molmil](/molmil-images/mine/4hld) | |
4HDC
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![BU of 4hdc by Molmil](/molmil-images/mine/4hdc) | |
4GSY
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![BU of 4gsy by Molmil](/molmil-images/mine/4gsy) | |
3I60
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![BU of 3i60 by Molmil](/molmil-images/mine/3i60) | |
3I5Z
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![BU of 3i5z by Molmil](/molmil-images/mine/3i5z) | |
3I4B
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![BU of 3i4b by Molmil](/molmil-images/mine/3i4b) | Crystal structure of GSK3b in complex with a pyrimidylpyrrole inhibitor | Descriptor: | Glycogen synthase kinase-3 beta, N-[(1S)-2-hydroxy-1-phenylethyl]-4-[5-methyl-2-(phenylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide | Authors: | Ter Haar, E. | Deposit date: | 2009-07-01 | Release date: | 2010-01-12 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structure-guided design of potent and selective pyrimidylpyrrole inhibitors of extracellular signal-regulated kinase (ERK) using conformational control. J.Med.Chem., 52, 2009
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2OJG
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![BU of 2ojg by Molmil](/molmil-images/mine/2ojg) | |
2OJJ
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![BU of 2ojj by Molmil](/molmil-images/mine/2ojj) | |
2OJI
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![BU of 2oji by Molmil](/molmil-images/mine/2oji) | |
2OK1
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![BU of 2ok1 by Molmil](/molmil-images/mine/2ok1) | |
4XWA
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![BU of 4xwa by Molmil](/molmil-images/mine/4xwa) | TMK from S.aureus in complex with the Piperidinyl Thymine class inhibitor with a C5 ethyl-amine | Descriptor: | 2-(3-chlorophenoxy)-6-(ethylamino)-4-[(R)-[(3S)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)piperidin-1-yl](phenyl)methyl]benzoic acid, Thymidylate kinase | Authors: | Olivier, N.B. | Deposit date: | 2015-01-28 | Release date: | 2015-02-11 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | A highly potent antibacterial inhibitor of Gram-positive bacterial thymidylate kinase (TMK): SAR of piperidinyl thymines at position C5 and L1 Bioorg Med Chem Lett, 2015
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4YTF
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![BU of 4ytf by Molmil](/molmil-images/mine/4ytf) | Discovery of VX-509 (Decernotinib): A Potent and Selective Janus kinase (JAK) 3 Inhibitor for the Treatment of Autoimmune Diseases | Descriptor: | N~2~-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-L-alaninamide, Tyrosine-protein kinase JAK2 | Authors: | Farmer, L, Ledeboer, M.W, Zuccola, H.J. | Deposit date: | 2015-03-17 | Release date: | 2015-08-12 | Last modified: | 2015-10-07 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Discovery of VX-509 (Decernotinib): A Potent and Selective Janus Kinase 3 Inhibitor for the Treatment of Autoimmune Diseases. J.Med.Chem., 58, 2015
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4YTI
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4YTC
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![BU of 4ytc by Molmil](/molmil-images/mine/4ytc) | |
4YTH
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![BU of 4yth by Molmil](/molmil-images/mine/4yth) | |
4QGG
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![BU of 4qgg by Molmil](/molmil-images/mine/4qgg) | |
4PS7
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![BU of 4ps7 by Molmil](/molmil-images/mine/4ps7) | |
4QG7
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![BU of 4qg7 by Molmil](/molmil-images/mine/4qg7) | |
4QGA
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![BU of 4qga by Molmil](/molmil-images/mine/4qga) | |
4QGH
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![BU of 4qgh by Molmil](/molmil-images/mine/4qgh) | S.aureus TMK in complex with potent inhibitor compound 47 | Descriptor: | 2-(3-chlorophenoxy)-3-fluoro-4-{(1S)-3-methyl-1-[(3S)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)piperidin-1-yl]butyl}benzoic acid, Thymidylate kinase | Authors: | Olivier, N.B. | Deposit date: | 2014-05-22 | Release date: | 2014-06-11 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Antibacterial inhibitors of gram-positive thymidylate kinase: structure-activity relationships and chiral preference of a new hydrophobic binding region. J.Med.Chem., 57, 2014
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4QGF
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![BU of 4qgf by Molmil](/molmil-images/mine/4qgf) | |