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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5FX5
| Novel inhibitors of human rhinovirus 3C protease | Descriptor: | GLYCEROL, RHINOVIRUS 3C PROTEASE, TETRAETHYLENE GLYCOL, ... | Authors: | Kawatkar, S, Ek, M, Hoesch, V, Gagnon, M, Nilsson, E, Lister, T, Olsson, L, Patel, J, Yu, Q. | Deposit date: | 2016-02-24 | Release date: | 2016-06-22 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Design and Structure-Activity Relationships of Novel Inhibitors of Human Rhinovirus 3C Protease. Bioorg.Med.Chem.Lett., 26, 2016
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5FX6
| Novel inhibitors of human rhinovirus 3C protease | Descriptor: | RHINOVIRUS 3C PROTEASE, ethyl (4R)-4-[[(2S,4S)-1-[(2S)-3-methyl-2-[(5-methyl-1,2-oxazol-3-yl)carbonylamino]butanoyl]-4-phenyl-pyrrolidin-2-yl]carbonylamino]-5-[(3S)-2-oxidanylidenepyrrolidin-3-yl]pentanoate | Authors: | Kawatkar, S, Ek, M, Hoesch, V, Gagnon, M, Nilsson, E, Lister, T, Olsson, L, Patel, J, Yu, Q. | Deposit date: | 2016-02-24 | Release date: | 2016-06-22 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Design and Structure-Activity Relationships of Novel Inhibitors of Human Rhinovirus 3C Protease. Bioorg.Med.Chem.Lett., 26, 2016
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5E1E
| Human JAK1 kinase in complex with compound 30 at 2.30 Angstroms resolution | Descriptor: | 6-chloro-2-(2-fluoro-4,5-dimethoxyphenyl)-N-(piperidin-4-ylmethyl)-3H-imidazo[4,5-b]pyridin-7-amine, DI(HYDROXYETHYL)ETHER, Tyrosine-protein kinase JAK1 | Authors: | Ferguson, A.D. | Deposit date: | 2015-09-29 | Release date: | 2015-11-25 | Last modified: | 2015-12-30 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Identification of azabenzimidazoles as potent JAK1 selective inhibitors. Bioorg.Med.Chem.Lett., 26, 2016
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4GSY
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4HDC
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6YVJ
| EED in complex with a triazolopyrimidine | Descriptor: | GLYCEROL, N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine, N-[(5-fluoranyl-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methylpyridin-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine, ... | Authors: | Read, J.A. | Deposit date: | 2020-04-28 | Release date: | 2021-05-12 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | Free energy perturbation in the design of EED ligands as inhibitors of polycomb repressive complex 2 (PRC2) methyltransferase. Bioorg.Med.Chem.Lett., 39, 2021
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6YVI
| EED in complex with a cyano-benzofuran | Descriptor: | 5-fluoranyl-4-[[[8-(2-methylpyridin-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]amino]methyl]-2,3-dihydro-1-benzofuran-7-carbonitrile, CALCIUM ION, N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine, ... | Authors: | Read, J.A. | Deposit date: | 2020-04-28 | Release date: | 2021-05-12 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.26 Å) | Cite: | Free energy perturbation in the design of EED ligands as inhibitors of polycomb repressive complex 2 (PRC2) methyltransferase. Bioorg.Med.Chem.Lett., 39, 2021
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8BI2
| Syk kinase domain in complex with macrocyclic inhibitor 20a | Descriptor: | 10,13,23-trimethyl-16-oxa-2,4,8,9,13,19,23,30-octazapentacyclo[19.5.2.1^{3,7}.1^{8,11}.0^{24,28}]triaconta-1(27),3,5,7(30),9,11(29),21,24(28),25-nonaen-20-one, Tyrosine-protein kinase SYK | Authors: | Read, J.A, Patel, J. | Deposit date: | 2022-11-01 | Release date: | 2023-06-14 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.508 Å) | Cite: | Optimization of a series of novel, potent and selective Macrocyclic SYK inhibitors. Bioorg.Med.Chem.Lett., 91, 2023
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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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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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6SM8
| Human jak1 kinase domain in complex with inhibitor | Descriptor: | 1,2-ETHANEDIOL, 2-chloranyl-6-[(3~{S})-3-[(1~{S})-2-cyano-1-[4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]benzenecarbonitrile, Tyrosine-protein kinase JAK1 | Authors: | Read, J.A, Steuber, H. | Deposit date: | 2019-08-21 | Release date: | 2020-04-29 | Last modified: | 2020-05-27 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Discovery of (2R)-N-[3-[2-[(3-Methoxy-1-methyl-pyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propenamide (AZD4205) as a Potent and Selective Janus Kinase 1 Inhibitor. J.Med.Chem., 63, 2020
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6SMB
| Human jak1 kinase domain in complex with inhibitor | Descriptor: | Tyrosine-protein kinase JAK1, ~{N}-[3-[2-[(3-methoxy-1-methyl-pyrazol-4-yl)amino]-5-methyl-pyrimidin-4-yl]-1~{H}-indol-7-yl]-2-methyl-pyridine-3-carboxamide | Authors: | Read, J.A, Steuber, H. | Deposit date: | 2019-08-21 | Release date: | 2020-04-29 | Last modified: | 2020-05-27 | Method: | X-RAY DIFFRACTION (2.04 Å) | Cite: | Discovery of (2R)-N-[3-[2-[(3-Methoxy-1-methyl-pyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propenamide (AZD4205) as a Potent and Selective Janus Kinase 1 Inhibitor. J.Med.Chem., 63, 2020
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8G3C
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8G3E
| Crystal structure of human WDR5 in complex with (1M)-N-[(3,5-difluoro[1,1'-biphenyl]-4-yl)methyl]-6-methyl-4-oxo-1-(pyridin-3-yl)-1,4-dihydropyridazine-3-carboxamide (compound 2, WDR5-MYC inhibitor) | Descriptor: | (1M)-N-[(3,5-difluoro[1,1'-biphenyl]-4-yl)methyl]-6-methyl-4-oxo-1-(pyridin-3-yl)-1,4-dihydropyridazine-3-carboxamide, WD repeat-containing protein 5 | Authors: | Zhao, M. | Deposit date: | 2023-02-07 | Release date: | 2023-06-28 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.33 Å) | Cite: | Discovery and Structure-Based Design of Inhibitors of the WD Repeat-Containing Protein 5 (WDR5)-MYC Interaction. J.Med.Chem., 66, 2023
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4AA7
| E.coli GlmU in complex with an antibacterial inhibitor | Descriptor: | BIFUNCTIONAL PROTEIN GLMU, N-(2,4-dimethoxy-5-{[(2R)-2-methyl-2,3-dihydro-1H-indol-1-yl]sulfonyl}phenyl)acetamide, SULFATE ION | Authors: | Otterbein, L, Breed, J, Ogg, D.J. | Deposit date: | 2011-11-30 | Release date: | 2012-08-15 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Inhibitors of Acetyltransferase Domain of N-Acetylglucosamine-1-Phosphate-Uridyltransferase/ Glucosamine-1-Phosphate-Acetyltransferase (Glmu). Part 1: Hit to Lead Evaluation of a Novel Arylsulfonamide Series. Bioorg.Med.Chem.Lett., 22, 2012
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4AAW
| S.pneumoniae GlmU in complex with an antibacterial inhibitor | Descriptor: | 4-{[1-(2-{[({5-[(3-carboxypropanoyl)amino]-2,4-dimethoxyphenyl}sulfonyl)amino]methyl}phenyl)piperidin-4-yl]methoxy}-4-oxobutanoic acid, BIFUNCTIONAL PROTEIN GLMU, SULFATE ION | Authors: | Otterbein, L, Breed, J, Ogg, D.J. | Deposit date: | 2011-12-05 | Release date: | 2012-02-15 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Inhibitors of Acetyltransferase Domain of N-Acetylglucosamine-1-Phosphate-Uridyltransferase/ Glucosamine-1-Phosphate-Acetyltransferase (Glmu). Part 1: Hit to Lead Evaluation of a Novel Arylsulfonamide Series. Bioorg.Med.Chem.Lett., 22, 2012
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4AC3
| S.pneumoniae GlmU in complex with an antibacterial inhibitor | Descriptor: | BIFUNCTIONAL PROTEIN GLMU, N-{2,4-DIMETHOXY-5-[(2-PIPERIDIN-1-YLBENZYL)sulfamoyl]phenyl}acetamide, SULFATE ION | Authors: | Otterbein, L, Breed, J, Ogg, D.J. | Deposit date: | 2011-12-12 | Release date: | 2012-02-15 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Inhibitors of Acetyltransferase Domain of N-Acetylglucosamine-1-Phosphate-Uridyltransferase/ Glucosamine-1-Phosphate-Acetyltransferase (Glmu). Part 1: Hit to Lead Evaluation of a Novel Arylsulfonamide Series. Bioorg.Med.Chem.Lett., 22, 2012
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