3EFW
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![BU of 3efw by Molmil](/molmil-images/mine/3efw) | Structure of AuroraA with pyridyl-pyrimidine urea inhibitor | Descriptor: | 1-[3-methyl-4-({3-[2-(methylamino)pyrimidin-4-yl]pyridin-2-yl}oxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea, SULFATE ION, Serine/threonine-protein kinase 6 | Authors: | Bellon, S.F, Cee, V, Hughes, P, Geuns-Meyer, S, Whittington, D. | Deposit date: | 2008-09-10 | Release date: | 2008-12-23 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.29 Å) | Cite: | Pyridyl-pyrimidine benzimidazole derivatives as potent, selective, and orally bioavailable inhibitors of Tie-2 kinase. Bioorg.Med.Chem.Lett., 19, 2009
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4XAS
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![BU of 4xas by Molmil](/molmil-images/mine/4xas) | mGluR2 ECD ligand complex | Descriptor: | (1R,4S,5S,6S)-4-aminospiro[bicyclo[3.1.0]hexane-2,1'-cyclopropane]-4,6-dicarboxylic acid, Metabotropic glutamate receptor 2 | Authors: | Clawson, D.K. | Deposit date: | 2014-12-15 | Release date: | 2015-02-04 | Last modified: | 2017-11-22 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Synthesis and Pharmacological Characterization of C4-Disubstituted Analogs of 1S,2S,5R,6S-2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylate: Identification of a Potent, Selective Metabotropic Glutamate Receptor Agonist and Determination of Agonist-Bound Human mGlu2 and mGlu3 Amino Terminal Domain Structures. J.Med.Chem., 58, 2015
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7AK0
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![BU of 7ak0 by Molmil](/molmil-images/mine/7ak0) | Human MALT1(329-729) in complex with a chromane urea containing inhibitor | Descriptor: | 1-[4-[4-(aminomethyl)pyrazol-1-yl]-3-chloranyl-phenyl]-3-[(3~{R})-6-bromanyl-3,4-dihydro-2~{H}-chromen-3-yl]urea, Mucosa-associated lymphoid tissue lymphoma translocation protein 1 | Authors: | Renatus, M. | Deposit date: | 2020-09-29 | Release date: | 2020-12-09 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.316 Å) | Cite: | Discovery of Potent, Highly Selective, and In Vivo Efficacious, Allosteric MALT1 Inhibitors by Iterative Scaffold Morphing. J.Med.Chem., 63, 2020
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7AK1
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![BU of 7ak1 by Molmil](/molmil-images/mine/7ak1) | Human MALT1(329-729) in complex with a chromane urea containing inhibitor | Descriptor: | 1-(3-chloranyl-4-methoxy-phenyl)-3-[7-[(3~{S})-3-(methoxymethyl)morpholin-4-yl]-2-methyl-pyrazolo[1,5-a]pyrimidin-6-yl]urea, MAGNESIUM ION, Mucosa-associated lymphoid tissue lymphoma translocation protein 1 | Authors: | Renatus, M. | Deposit date: | 2020-09-29 | Release date: | 2020-12-09 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.507 Å) | Cite: | Discovery of Potent, Highly Selective, and In Vivo Efficacious, Allosteric MALT1 Inhibitors by Iterative Scaffold Morphing. J.Med.Chem., 63, 2020
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8T5M
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![BU of 8t5m by Molmil](/molmil-images/mine/8t5m) | SOS2 crystal structure with fragment bound (compound 14) | Descriptor: | 1,2-ETHANEDIOL, 4-[(1R,2S)-1-hydroxy-2-{[2-(4-hydroxyphenyl)ethyl]amino}propyl]phenol, SULFATE ION, ... | Authors: | Gunn, R.J, Lawson, J.D, Ivetac, A, Ulaganathan, T, Coulombe, R, Fethiere, J. | Deposit date: | 2023-06-14 | Release date: | 2024-01-10 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Discovery of Five SOS2 Fragment Hits with Binding Modes Determined by SOS2 X-Ray Cocrystallography. J.Med.Chem., 67, 2024
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8T5G
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![BU of 8t5g by Molmil](/molmil-images/mine/8t5g) | SOS2 co-crystal structure with fragment bound (compound 12) | Descriptor: | DIMETHYL SULFOXIDE, SULFATE ION, Son of sevenless homolog 2, ... | Authors: | Gunn, R.J, Lawson, J.D, Ivetac, A, Ulaganathan, T, Coulombe, R, Fethiere, J. | Deposit date: | 2023-06-13 | Release date: | 2024-01-10 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.92 Å) | Cite: | Discovery of Five SOS2 Fragment Hits with Binding Modes Determined by SOS2 X-Ray Cocrystallography. J.Med.Chem., 67, 2024
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8T5R
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![BU of 8t5r by Molmil](/molmil-images/mine/8t5r) | SOS2 crystal structure with fragment bound (compound 13) | Descriptor: | 4-(aminomethyl)benzene-1-sulfonamide, SULFATE ION, Son of sevenless homolog 2 | Authors: | Gunn, R.J, Lawson, J.D, Ivetac, A, Ulaganathan, T, Coulombe, R, Fethiere, J. | Deposit date: | 2023-06-14 | Release date: | 2024-01-10 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.12 Å) | Cite: | Discovery of Five SOS2 Fragment Hits with Binding Modes Determined by SOS2 X-Ray Cocrystallography. J.Med.Chem., 67, 2024
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3EWH
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![BU of 3ewh by Molmil](/molmil-images/mine/3ewh) | Crystal structure of the VEGFR2 kinase domain in complex with a pyridyl-pyrimidine benzimidazole inhibitor | Descriptor: | 1,2-ETHANEDIOL, N-[4-({3-[2-(methylamino)pyrimidin-4-yl]pyridin-2-yl}oxy)naphthalen-1-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine, vascular endothelial growth factor receptor 2 | Authors: | Whittington, D.A, Long, A.M, Rose, P, Gu, Y, Zhao, H. | Deposit date: | 2008-10-15 | Release date: | 2009-08-25 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Pyridyl-pyrimidine benzimidazole derivatives as potent, selective, and orally bioavailable inhibitors of Tie-2 kinase. Bioorg.Med.Chem.Lett., 19, 2009
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8PH4
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![BU of 8ph4 by Molmil](/molmil-images/mine/8ph4) | Co-Crystal structure of the SARS-CoV2 main protease Nsp5 with an Uracil-carrying X77-like inhibitor | Descriptor: | 3C-like proteinase nsp5, DIMETHYL SULFOXIDE, MALONATE ION, ... | Authors: | Barthel, T, Altincekic, N, Jores, N, Wollenhaupt, J, Weiss, M.S, Schwalbe, H. | Deposit date: | 2023-06-18 | Release date: | 2024-01-31 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | Targeting the Main Protease (M pro , nsp5) by Growth of Fragment Scaffolds Exploiting Structure-Based Methodologies. Acs Chem.Biol., 19, 2024
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8PFL
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![BU of 8pfl by Molmil](/molmil-images/mine/8pfl) | Crystal structure of WRN helicase domain in complex with 3 | Descriptor: | 2-[2-(3,6-dihydro-2~{H}-pyran-4-yl)-5-ethyl-7-oxidanylidene-6-[4-(3-oxidanylpyridin-2-yl)carbonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-~{N}-[2-methyl-4-(trifluoromethyl)phenyl]ethanamide, Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN, ZINC ION | Authors: | Scheufler, C, Meyer, M, Moebitz, H. | Deposit date: | 2023-06-16 | Release date: | 2024-04-24 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Discovery of WRN inhibitor HRO761 with synthetic lethality in MSI cancers. Nature, 629, 2024
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8PFO
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![BU of 8pfo by Molmil](/molmil-images/mine/8pfo) | Crystal structure of WRN helicase domain in complex with HRO761 | Descriptor: | Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN, ZINC ION, ~{N}-[2-chloranyl-4-(trifluoromethyl)phenyl]-2-[2-(3,6-dihydro-2~{H}-pyran-4-yl)-5-ethyl-6-[4-(6-methyl-5-oxidanyl-pyrimidin-4-yl)carbonylpiperazin-1-yl]-7-oxidanylidene-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanamide | Authors: | Scheufler, C, Meyer, M, Moebitz, H. | Deposit date: | 2023-06-16 | Release date: | 2024-04-24 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Discovery of WRN inhibitor HRO761 with synthetic lethality in MSI cancers. Nature, 629, 2024
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8PFP
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![BU of 8pfp by Molmil](/molmil-images/mine/8pfp) | |
8UF2
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![BU of 8uf2 by Molmil](/molmil-images/mine/8uf2) | Apo SOS2 crystal structure in P1 space group | Descriptor: | SULFATE ION, Son of sevenless homolog 2 | Authors: | Gunn, R.J, Lawson, J.D. | Deposit date: | 2023-10-03 | Release date: | 2024-01-10 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Discovery of Five SOS2 Fragment Hits with Binding Modes Determined by SOS2 X-Ray Cocrystallography. J.Med.Chem., 67, 2024
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8UH0
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![BU of 8uh0 by Molmil](/molmil-images/mine/8uh0) | |
8UC9
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![BU of 8uc9 by Molmil](/molmil-images/mine/8uc9) | |
7SGY
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![BU of 7sgy by Molmil](/molmil-images/mine/7sgy) | |
2OO8
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![BU of 2oo8 by Molmil](/molmil-images/mine/2oo8) | Synthesis, Structural Analysis, and SAR Studies of Triazine Derivatives as Potent, Selective Tie-2 Inhibitors | Descriptor: | Angiopoietin-1 receptor, N-{3-[3-(DIMETHYLAMINO)PROPYL]-5-(TRIFLUOROMETHYL)PHENYL}-4-METHYL-3-[(3-PYRIMIDIN-4-YLPYRIDIN-2-YL)AMINO]BENZAMIDE | Authors: | Bellon, S.F, Kim, J. | Deposit date: | 2007-01-25 | Release date: | 2007-03-20 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Synthesis, structural analysis, and SAR studies of triazine derivatives as potent, selective Tie-2 inhibitors. Bioorg.Med.Chem.Lett., 17, 2007
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4XAQ
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![BU of 4xaq by Molmil](/molmil-images/mine/4xaq) | mGluR2 ECD and mGluR3 ECD with ligands | Descriptor: | (1S,2S,5R,6S)-2-aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid, CHLORIDE ION, Metabotropic glutamate receptor 2, ... | Authors: | Clawson, D.K. | Deposit date: | 2014-12-15 | Release date: | 2015-02-04 | Last modified: | 2017-11-22 | Method: | X-RAY DIFFRACTION (2.21 Å) | Cite: | Synthesis and Pharmacological Characterization of C4-Disubstituted Analogs of 1S,2S,5R,6S-2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylate: Identification of a Potent, Selective Metabotropic Glutamate Receptor Agonist and Determination of Agonist-Bound Human mGlu2 and mGlu3 Amino Terminal Domain Structures. J.Med.Chem., 58, 2015
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8S2X
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8S2V
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![BU of 8s2v by Molmil](/molmil-images/mine/8s2v) | |
8S2U
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8S2W
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![BU of 8s2w by Molmil](/molmil-images/mine/8s2w) | |
7R60
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![BU of 7r60 by Molmil](/molmil-images/mine/7r60) | BTK in complex with 18A | Descriptor: | 2-(4-phenoxyphenoxy)-5-[(3R)-1-(prop-2-enoyl)piperidin-3-yl]pyridine-3-carboxamide, Tyrosine-protein kinase BTK | Authors: | Gardberg, A. | Deposit date: | 2021-06-22 | Release date: | 2021-10-06 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Discovery of Covalent Bruton's Tyrosine Kinase Inhibitors with Decreased CYP2C8 Inhibitory Activity. Chemmedchem, 16, 2021
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7R61
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![BU of 7r61 by Molmil](/molmil-images/mine/7r61) | BTK in complex with 25A | Descriptor: | 5-{(3S)-1-[(Z)-iminomethyl]piperidin-3-yl}-2-(4-phenoxyphenoxy)pyridine-3-carboxamide, DIMETHYL SULFOXIDE, Tyrosine-protein kinase BTK | Authors: | Gardberg, A. | Deposit date: | 2021-06-22 | Release date: | 2021-10-06 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.52 Å) | Cite: | Discovery of Covalent Bruton's Tyrosine Kinase Inhibitors with Decreased CYP2C8 Inhibitory Activity. Chemmedchem, 16, 2021
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4Y73
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![BU of 4y73 by Molmil](/molmil-images/mine/4y73) | Crystal structure of IRAK4 kinase domain with inhibitor | Descriptor: | 5-{[(1R,2S)-2-aminocyclohexyl]amino}-N-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide, Interleukin-1 receptor-associated kinase 4 | Authors: | Lesburg, C.A. | Deposit date: | 2015-02-13 | Release date: | 2015-05-20 | Last modified: | 2015-07-15 | Method: | X-RAY DIFFRACTION (2.14 Å) | Cite: | Discovery of 5-Amino-N-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide Inhibitors of IRAK4. Acs Med.Chem.Lett., 6, 2015
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