6WXN
| EGFR(T790M/V948R) in complex with LN3844 | Descriptor: | CHLORIDE ION, Epidermal growth factor receptor, MAGNESIUM ION, ... | Authors: | Heppner, D.E, Eck, M.J. | Deposit date: | 2020-05-11 | Release date: | 2021-05-19 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.76 Å) | Cite: | Design of a "Two-in-One" Mutant-Selective Epidermal Growth Factor Receptor Inhibitor That Spans the Orthosteric and Allosteric Sites. J.Med.Chem., 65, 2022
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8DEG
| Crystal structure of DLK in complex with inhibitor DN0011197 | Descriptor: | Mitogen-activated protein kinase kinase kinase 12, methyl (1S,4S)-5-{(4P)-4-[5-amino-6-(difluoromethoxy)pyrazin-2-yl]-6-[(1R,4R)-2-azabicyclo[2.1.1]hexan-2-yl]pyridin-2-yl}-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate | Authors: | Srivastava, A, Lexa, K, de Vicente, J. | Deposit date: | 2022-06-20 | Release date: | 2022-12-14 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.79 Å) | Cite: | Discovery of Potent and Selective Dual Leucine Zipper Kinase/Leucine Zipper-Bearing Kinase Inhibitors with Neuroprotective Properties in In Vitro and In Vivo Models of Amyotrophic Lateral Sclerosis. J.Med.Chem., 65, 2022
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6XVA
| Crystal structure of the kinase domain of human c-KIT in complex with a type-II inhibitor bearing an acrylamide | Descriptor: | Mast/stem cell growth factor receptor Kit,Mast/stem cell growth factor receptor Kit, ~{N}-[[3-[2-[3-methoxy-5-(7-methoxyquinolin-4-yl)oxy-pyridin-2-yl]ethanoylamino]-5-methyl-phenyl]methyl]propanamide | Authors: | Schimpl, M, McAuley, K, Hoyt, E.A, Thomas, M, Bodnarchuk, M.S, Lewis, H.J, Barratt, D, Deery, M.J, Ogg, D.J, Bernardes, G.J.L, Ward, R.A, Kettle, J.G, Waring, M.J. | Deposit date: | 2020-01-21 | Release date: | 2020-05-27 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Alkynyl Benzoxazines and Dihydroquinazolines as Cysteine Targeting Covalent Warheads and Their Application in Identification of Selective Irreversible Kinase Inhibitors. J.Am.Chem.Soc., 142, 2020
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6RFJ
| IRAK4 IN COMPLEX WITH inhibitor | Descriptor: | Interleukin-1 receptor-associated kinase 4, SULFATE ION, methyl 4-[4-[[6-(cyanomethyl)-2-[(1-methylpyrazol-4-yl)amino]pyrido[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]piperazine-1-carboxylate | Authors: | Xue, Y, Degorce, S.L, Robb, G.R, Ferguson, A.D. | Deposit date: | 2019-04-15 | Release date: | 2019-10-30 | Last modified: | 2019-11-27 | Method: | X-RAY DIFFRACTION (2.61 Å) | Cite: | Discovery of a Series of 5-Azaquinazolines as Orally Efficacious IRAK4 Inhibitors Targeting MyD88L265PMutant Diffuse Large B Cell Lymphoma. J.Med.Chem., 62, 2019
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6X8E
| Crystal structure of JAK2 with Compound 11 | Descriptor: | Tyrosine-protein kinase JAK2, [3-{4-[6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-1H-pyrazol-1-yl}-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile | Authors: | Vajdos, F.F, Knafels, J.D. | Deposit date: | 2020-06-01 | Release date: | 2020-11-25 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Discovery of Tyrosine Kinase 2 (TYK2) Inhibitor (PF-06826647) for the Treatment of Autoimmune Diseases. J.Med.Chem., 63, 2020
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6X8G
| Crystal structure of TYK2 with Compound 22 | Descriptor: | Non-receptor tyrosine-protein kinase TYK2, trans-3-(cyanomethyl)-3-{4-[6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-1H-pyrazol-1-yl}cyclobutane-1-carbonitrile | Authors: | Vajdos, F.F, Knafels, J.D. | Deposit date: | 2020-06-01 | Release date: | 2020-11-25 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.21 Å) | Cite: | Discovery of Tyrosine Kinase 2 (TYK2) Inhibitor (PF-06826647) for the Treatment of Autoimmune Diseases. J.Med.Chem., 63, 2020
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6RLN
| Crystal structure of RIP1 kinase in complex with GSK3145095 | Descriptor: | Receptor-interacting serine/threonine-protein kinase 1, ~{N}-[(3~{S})-7,9-bis(fluoranyl)-2-oxidanylidene-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-3-(phenylmethyl)-1~{H}-1,2,4-triazole-5-carboxamide | Authors: | Thorpe, J.H, Harris, P.A. | Deposit date: | 2019-05-02 | Release date: | 2019-07-03 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.87 Å) | Cite: | Identification of a RIP1 Kinase Inhibitor Clinical Candidate (GSK3145095) for the Treatment of Pancreatic Cancer. Acs Med.Chem.Lett., 10, 2019
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6RSE
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6X8F
| Crystal structure of TYK2 with Compound 11 | Descriptor: | Non-receptor tyrosine-protein kinase TYK2, [3-{4-[6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-1H-pyrazol-1-yl}-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile | Authors: | Vajdos, F.F, Knafels, J.D. | Deposit date: | 2020-06-01 | Release date: | 2020-11-25 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Discovery of Tyrosine Kinase 2 (TYK2) Inhibitor (PF-06826647) for the Treatment of Autoimmune Diseases. J.Med.Chem., 63, 2020
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6XVB
| Crystal structure of the kinase domain of human c-KIT with a cyclic imidate inhibitor covalently bound to Cys788 | Descriptor: | Mast/stem cell growth factor receptor Kit,Mast/stem cell growth factor receptor Kit, ~{N}-(4,4-dimethyl-2-propyl-3,1-benzoxazin-6-yl)-2-[3-methoxy-5-(7-methoxyquinolin-4-yl)oxy-pyridin-2-yl]ethanamide | Authors: | Schimpl, M, McAuley, K, Hoyt, E.A, Thomas, M, Bodnarchuk, M.S, Lewis, H.J, Barratt, D, Deery, M.J, Ogg, D.J, Bernardes, G.J.L, Ward, R.A, Kettle, J.G, Waring, M.J. | Deposit date: | 2020-01-21 | Release date: | 2020-05-27 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Alkynyl Benzoxazines and Dihydroquinazolines as Cysteine Targeting Covalent Warheads and Their Application in Identification of Selective Irreversible Kinase Inhibitors. J.Am.Chem.Soc., 142, 2020
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6XFP
| Crystal Structure of BRAF kinase domain bound to Belvarafenib | Descriptor: | 4-amino-N-{1-[(3-chloro-2-fluorophenyl)amino]-6-methylisoquinolin-5-yl}thieno[3,2-d]pyrimidine-7-carboxamide, CHLORIDE ION, Serine/threonine-protein kinase B-raf | Authors: | Yin, J, Sudhamsu, J. | Deposit date: | 2020-06-16 | Release date: | 2021-03-10 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | ARAF mutations confer resistance to the RAF inhibitor belvarafenib in melanoma. Nature, 594, 2021
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6RFI
| IRAK4 IN COMPLEX WITH inhibitor | Descriptor: | Interleukin-1 receptor-associated kinase 4, SULFATE ION, methyl 4-[4-[(6-cyanoquinazolin-4-yl)amino]cyclohexyl]piperazine-1-carboxylate | Authors: | Xue, Y, Degorce, S.L, Robb, G.R, Ferguson, A.D. | Deposit date: | 2019-04-15 | Release date: | 2019-10-30 | Last modified: | 2019-11-27 | Method: | X-RAY DIFFRACTION (2.31 Å) | Cite: | Discovery of a Series of 5-Azaquinazolines as Orally Efficacious IRAK4 Inhibitors Targeting MyD88L265PMutant Diffuse Large B Cell Lymphoma. J.Med.Chem., 62, 2019
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6XLO
| Crystal structure of bRaf in complex with inhibitor | Descriptor: | 3-(2-cyanopropan-2-yl)-N-[2-fluoro-4-methyl-5-(7-methyl-8-oxo-7,8-dihydropyrido[2,3-d]pyridazin-3-yl)phenyl]benzamide, IODIDE ION, Serine/threonine-protein kinase B-raf | Authors: | Yin, J, Eigenbrot, C, Wang, W. | Deposit date: | 2020-06-28 | Release date: | 2021-05-26 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.493 Å) | Cite: | Targeting KRAS Mutant Cancers via Combination Treatment: Discovery of a 5-Fluoro-4-(3 H )-quinazolinone Aryl Urea pan-RAF Kinase Inhibitor. J.Med.Chem., 64, 2021
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6RSH
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6S8A
| Crystal Structure of EGFR-T790M/C797S in Complex with Covalent Pyrrolopyrimidine 19h | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Epidermal growth factor receptor, ~{N}-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-4-(2-methylpropoxy)-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanamide | Authors: | Niggenaber, J, Mueller, M.P, Rauh, D. | Deposit date: | 2019-07-09 | Release date: | 2019-10-16 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Inhibition of osimertinib-resistant epidermal growth factor receptor EGFR-T790M/C797S. Chem Sci, 10, 2019
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6XL4
| EGFR(T790M/V948R) in complex with AZD9291 and DDC4002 | Descriptor: | 10-benzyl-8-fluoro-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one, Epidermal growth factor receptor, MAGNESIUM ION, ... | Authors: | Heppner, D.E, Beyett, T.S, Eck, M.J. | Deposit date: | 2020-06-28 | Release date: | 2021-06-30 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.06 Å) | Cite: | Molecular basis for cooperative binding and synergy of ATP-site and allosteric EGFR inhibitors. Nat Commun, 13, 2022
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8DKS
| IRAK4 IN COMPLEX WITH COMPOUND #3 | Descriptor: | (1S,2S,3R,4R)-3-({2-[3-(pyrrolidine-1-carbonyl)anilino]thieno[3,2-d]pyrimidin-4-yl}amino)bicyclo[2.2.1]hept-5-ene-2-carboxamide, BETA-MERCAPTOETHANOL, Interleukin-1 receptor-associated kinase 4 | Authors: | Chen, Y, Lin, N. | Deposit date: | 2022-07-06 | Release date: | 2022-08-03 | Last modified: | 2022-08-17 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Bicyclic pyrimidine compounds as potent IRAK4 inhibitors. Bioorg.Med.Chem.Lett., 73, 2022
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8E2M
| Bruton's tyrosine kinase (BTK) with compound 13 | Descriptor: | (5P)-5-[4-methyl-6-(2-methylpropyl)pyridin-3-yl]-4-oxo-N-[(1R,2S)-2-propanamidocyclopentyl]-4,5-dihydro-3H-1-thia-3,5,8-triazaacenaphthylene-2-carboxamide, TRIETHYLENE GLYCOL, Tyrosine-protein kinase BTK | Authors: | Alexander, R, Milligan, C.M. | Deposit date: | 2022-08-15 | Release date: | 2022-11-16 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.904 Å) | Cite: | Discovery of JNJ-64264681: A Potent and Selective Covalent Inhibitor of Bruton's Tyrosine Kinase. J.Med.Chem., 65, 2022
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6S1F
| Structure of the kinase domain of human RIPK2 in complex with the inhibitor CSLP3 | Descriptor: | Receptor-interacting serine/threonine-protein kinase 2, ~{N}-[3-[2-azanyl-5-(4-piperazin-1-ylphenyl)pyridin-3-yl]-5-methoxy-phenyl]methanesulfonamide | Authors: | Pinkas, D.M, Bufton, J.C, Kupinska, K, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.N. | Deposit date: | 2019-06-18 | Release date: | 2019-10-16 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (3.11 Å) | Cite: | Design of 3,5-diaryl-2-aminopyridines as receptor-interacting protein kinase 2 (RIPK2) and nucleotide-binding oligomerization domain (NOD) cell signaling inhibitors To be published
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8E1X
| FGFR2 kinase domain in complex with a Pyrazolo[1,5-a]pyrimidine analog (Compound 29) | Descriptor: | (5M)-N-methyl-5-{(6M,8S)-5-{[(3S)-oxolan-3-yl]amino}-6-[1-(propan-2-yl)-1H-pyrazol-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl}pyridine-3-carboxamide, Fibroblast growth factor receptor 2 | Authors: | Lei, H.-T, Epling, L.B, Deller, M.C. | Deposit date: | 2022-08-11 | Release date: | 2022-11-23 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.68 Å) | Cite: | Discovery of Potent and Selective Inhibitors of Wild-Type and Gatekeeper Mutant Fibroblast Growth Factor Receptor (FGFR) 2/3. J.Med.Chem., 65, 2022
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6XR6
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6XR7
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2ITT
| Crystal structure of EGFR kinase domain L858R mutation in complex with AEE788 | Descriptor: | 6-{4-[(4-ETHYLPIPERAZIN-1-YL)METHYL]PHENYL}-N-[(1R)-1-PHENYLETHYL]-7H-PYRROLO[2,3-D]PYRIMIDIN-4-AMINE, EPIDERMAL GROWTH FACTOR RECEPTOR | Authors: | Yun, C.-H, Boggon, T.J, Li, Y, Woo, S, Greulich, H, Meyerson, M, Eck, M.J. | Deposit date: | 2006-05-25 | Release date: | 2007-04-03 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.73 Å) | Cite: | Structures of Lung Cancer-Derived Egfr Mutants and Inhibitor Complexes: Mechanism of Activation and Insights Into Differential Inhibitor Sensitivity Cancer Cell, 11, 2007
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6RN8
| RIP2 Kinase Catalytic Domain complex with 2(4[(1,3benzothiazol5yl)amino]6(2methylpropane2sulfonyl)quinazolin7yl)oxy)ethyl phosphate | Descriptor: | 2-[4-(1,3-benzothiazol-5-ylamino)-6-~{tert}-butylsulfonyl-quinazolin-7-yl]oxyethyl dihydrogen phosphate, CALCIUM ION, Receptor-interacting serine/threonine-protein kinase 2 | Authors: | Convery, M.A, Haile, P.A. | Deposit date: | 2019-05-08 | Release date: | 2019-07-17 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.69 Å) | Cite: | Discovery of a First-in-Class Receptor Interacting Protein 2 (RIP2) Kinase Specific Clinical Candidate, 2-((4-(Benzo[d]thiazol-5-ylamino)-6-(tert-butylsulfonyl)quinazolin-7-yl)oxy)ethyl Dihydrogen Phosphate, for the Treatment of Inflammatory Diseases. J.Med.Chem., 62, 2019
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6Y23
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