4KSQ
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![BU of 4ksq by Molmil](/molmil-images/mine/4ksq) | Crystal Structure of Human B-raf bound to a DFG-out Inhibitor 5B | Descriptor: | N-{7-cyano-6-[4-fluoro-3-({[3-(trifluoromethyl)phenyl]carbamoyl}amino)phenoxy]-1,3-benzothiazol-2-yl}cyclopropanecarboxamide, Serine/threonine-protein kinase B-raf | Authors: | Yano, J.K, Masanori, O. | Deposit date: | 2013-05-17 | Release date: | 2013-07-24 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (3.3 Å) | Cite: | Discovery of a Selective Kinase Inhibitor (TAK-632) Targeting Pan-RAF Inhibition: Design, Synthesis, and Biological Evaluation of C-7-Substituted 1,3-Benzothiazole Derivatives. J.Med.Chem., 56, 2013
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5FEE
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![BU of 5fee by Molmil](/molmil-images/mine/5fee) | EGFR kinase domain T790M mutant in complex with a covalent aminobenzimidazole inhibitor. | Descriptor: | Epidermal growth factor receptor, ~{N}-[7-methyl-1-[(3~{R})-1-propanoylazepan-3-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide | Authors: | DiDonato, M, Spraggon, G. | Deposit date: | 2015-12-16 | Release date: | 2016-07-27 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Discovery of (R,E)-N-(7-Chloro-1-(1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl)-1H-benzo[d]imidazol-2-yl)-2-methylisonicotinamide (EGF816), a Novel, Potent, and WT Sparing Covalent Inhibitor of Oncogenic (L858R, ex19del) and Resistant (T790M) EGFR Mutants for the Treatment of EGFR Mutant Non-Small-Cell Lung Cancers. J.Med.Chem., 59, 2016
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5E1E
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![BU of 5e1e by Molmil](/molmil-images/mine/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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5E8V
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5H3Q
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![BU of 5h3q by Molmil](/molmil-images/mine/5h3q) | Crystal Structure of TrkA kinase with ligand | Descriptor: | 1-[(3S,4R)-4-[3,4-bis(fluoranyl)phenyl]-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(5-ethoxy-4-methyl-2-phenyl-pyrazol-3-yl)urea, 2,3-DIHYDROXY-1,4-DITHIOBUTANE, High affinity nerve growth factor receptor, ... | Authors: | Noritaka, F. | Deposit date: | 2016-10-26 | Release date: | 2017-02-22 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | The juxtamembrane region of TrkA kinase is critical for inhibitor selectivity Bioorg. Med. Chem. Lett., 27, 2017
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5GJG
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![BU of 5gjg by Molmil](/molmil-images/mine/5gjg) | Crystal structure of human TAK1/TAB1 fusion protein in complex with ligand 4 | Descriptor: | N-(2-isopropoxy-4-(4-methylpiperazine-1-carbonyl)phenyl)-2-(3-(phenylcarbamoyl)phenyl)thiazole-4-carboxamide, TAK1 kinase - TAB1 chimera fusion protein | Authors: | Irie, M, Nakamura, M, Fukami, T.A, Matsuura, T, Morishima, K. | Deposit date: | 2016-06-29 | Release date: | 2016-11-16 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.61 Å) | Cite: | Development of a Method for Converting a TAK1 Type I Inhibitor into a Type II or c-Helix-Out Inhibitor by Structure-Based Drug Design (SBDD) Chem.Pharm.Bull., 64, 2016
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4M14
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4M15
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4M67
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![BU of 4m67 by Molmil](/molmil-images/mine/4m67) | Crystal structure of the human MLKL kinase-like domain | Descriptor: | Mixed lineage kinase domain-like protein | Authors: | Xie, T, Peng, W, Yan, C, Wu, J, Shi, Y. | Deposit date: | 2013-08-09 | Release date: | 2013-10-16 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structural Insights into RIP3-Mediated Necroptotic Signaling Cell Rep, 5, 2013
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4MF1
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![BU of 4mf1 by Molmil](/molmil-images/mine/4mf1) | ITK kinase domain in complex with benzothiazole inhibitor 12b (1S,2S)-2-{4-[(DIMETHYLAMINO)METHYL]PHENYL}-N-[6-(1H-PYRAZOL-4-YL)-1,3-BENZOTHIAZOL-2-YL]CYCLOPROPANECARBOXAMIDE | Descriptor: | (1S,2S)-2-{4-[(dimethylamino)methyl]phenyl}-N-[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide, Tyrosine-protein kinase ITK/TSK | Authors: | Eigenbrot, C, Shia, S. | Deposit date: | 2013-08-27 | Release date: | 2013-11-13 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.113 Å) | Cite: | Structure-based design and synthesis of potent benzothiazole inhibitors of interleukin-2 inducible T cell kinase (ITK). Bioorg.Med.Chem.Lett., 23, 2013
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4MH7
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![BU of 4mh7 by Molmil](/molmil-images/mine/4mh7) | Crystal structure of the catalytic domain of the proto-oncogene tyrosine-protein kinase MER in complex with inhibitor UNC1896 | Descriptor: | CHLORIDE ION, MAGNESIUM ION, N-butyl-2-(butylamino)-4-[(trans-4-hydroxycyclohexyl)amino]-N-methylpyrimidine-5-carboxamide, ... | Authors: | Zhang, W, McIver, A, Stashko, M.A, Deryckere, D, Branchford, B.R, Hunter, D, Kireev, D.B, Miley, M.J, Norris-Drouin, J, Stewart, W.M, Lee, M, Sather, S, Zhou, Y, DiPaola, J.A, Machius, M, Janzen, W.P, Earp, H.S, Graham, D.K, Frye, S, Wang, X. | Deposit date: | 2013-08-29 | Release date: | 2014-05-21 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.51 Å) | Cite: | Discovery of Mer specific tyrosine kinase inhibitors for the treatment and prevention of thrombosis. J.Med.Chem., 56, 2013
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5FXS
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![BU of 5fxs by Molmil](/molmil-images/mine/5fxs) | IGFR-1R complex with a pyrimidine inhibitor. | Descriptor: | 2-[4-[4-[[(6Z)-5-chloranyl-6-pyrazolo[1,5-a]pyridin-3-ylidene-1H-pyrimidin-2-yl]amino]-3,5-dimethyl-pyrazol-1-yl]piperidin-1-yl]-N,N-dimethyl-ethanamide, ACETATE ION, INSULIN-LIKE GROWTH FACTOR 1 RECEPTOR | Authors: | Degorce, S, Boyd, S, Curwen, J, Ducray, R, Halsall, C, Jones, C, Lach, F, Lenz, E, Pass, M, Pass, S, Trigwell, C, Norman, R, Phillips, C. | Deposit date: | 2016-03-02 | Release date: | 2016-10-19 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Discovery of a Potent, Selective, Orally Bioavailable, and Efficacious Novel 2-(Pyrazol-4-ylamino)-pyrimidine Inhibitor of the Insulin-like Growth Factor-1 Receptor (IGF-1R). J. Med. Chem., 59, 2016
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5GJD
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![BU of 5gjd by Molmil](/molmil-images/mine/5gjd) | Crystal structure of human TAK1/TAB1 fusion protein in complex with ligand 2 | Descriptor: | 1-(4-((1H-pyrrolo[2,3-b]pyridin-4-yl)oxy)phenyl)-3-(5-(4-methylpiperazin-1-yl)naphthalen-2-yl)urea, TAK1 kinase - TAB1 chimera fusion protein | Authors: | Irie, M, Nakamura, M, Fukami, T.A, Matsuura, T, Morishima, K. | Deposit date: | 2016-06-29 | Release date: | 2016-11-16 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.79 Å) | Cite: | Development of a Method for Converting a TAK1 Type I Inhibitor into a Type II or c-Helix-Out Inhibitor by Structure-Based Drug Design (SBDD) Chem.Pharm.Bull., 64, 2016
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5H2U
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![BU of 5h2u by Molmil](/molmil-images/mine/5h2u) | Crystal structure of PTK6 Kinase Domain complexed with Dasatinib | Descriptor: | GLYCEROL, N-(2-CHLORO-6-METHYLPHENYL)-2-({6-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]-2-METHYLPYRIMIDIN-4-YL}AMINO)-1,3-THIAZOLE-5-CARBOXAMIDE, Protein-tyrosine kinase 6 | Authors: | Thakur, M.K, Birudukota, S, Swaminathan, S, Tyagi, R, Gosu, R. | Deposit date: | 2016-10-18 | Release date: | 2017-01-04 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.24 Å) | Cite: | Co-crystal structures of PTK6: With Dasatinib at 2.24 angstrom , with novel imidazo[1,2-a]pyrazin-8-amine derivative inhibitor at 1.70 angstrom resolution Biochem. Biophys. Res. Commun., 482, 2017
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5GTY
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![BU of 5gty by Molmil](/molmil-images/mine/5gty) | Crystal structure of EGFR 696-1022 T790M in complex with LXX-6-26 | Descriptor: | 1,2-ETHANEDIOL, 1-[(3R)-3-[4-azanyl-3-[3-chloranyl-4-[(6-methylpyridin-2-yl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one, Epidermal growth factor receptor | Authors: | Yan, X.E, Yun, C.H. | Deposit date: | 2016-08-23 | Release date: | 2017-09-06 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (3.14 Å) | Cite: | Discovery and characterization of a novel irreversible EGFR mutants selective and potent kinase inhibitor CHMFL-EGFR-26 with a distinct binding mode. Oncotarget, 8, 2017
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4NK9
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![BU of 4nk9 by Molmil](/molmil-images/mine/4nk9) | Crystal structure of human fibroblast growth factor receptor 1 kinase domain in complex with pyrazolaminopyrimidine 1 | Descriptor: | 1,2-ETHANEDIOL, FIBROBLAST GROWTH FACTOR RECEPTOR 1, N~4~-{5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl}-N~2~-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine, ... | Authors: | Norman, R.A, Klein, T. | Deposit date: | 2013-11-12 | Release date: | 2013-12-18 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.57 Å) | Cite: | FGFR1 Kinase Inhibitors: Close Regioisomers Adopt Divergent Binding Modes and Display Distinct Biophysical Signatures. ACS Med Chem Lett, 5, 2014
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5GTZ
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5GZ8
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![BU of 5gz8 by Molmil](/molmil-images/mine/5gz8) | |
4MXZ
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![BU of 4mxz by Molmil](/molmil-images/mine/4mxz) | Src M314L T338M double mutant bound to kinase inhibitor bosutinib | Descriptor: | 4-[(2,4-dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile, Proto-oncogene tyrosine-protein kinase Src | Authors: | Levinson, N.M, Boxer, S.G. | Deposit date: | 2013-09-26 | Release date: | 2013-12-04 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.582 Å) | Cite: | A conserved water-mediated hydrogen bond network defines bosutinib's kinase selectivity. Nat.Chem.Biol., 10, 2014
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4MXO
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![BU of 4mxo by Molmil](/molmil-images/mine/4mxo) | human Src kinase bound to kinase inhibitor bosutinib | Descriptor: | 4-[(2,4-dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile, Proto-oncogene tyrosine-protein kinase Src | Authors: | Levinson, N.M, Boxer, S.G. | Deposit date: | 2013-09-26 | Release date: | 2013-12-04 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.105 Å) | Cite: | A conserved water-mediated hydrogen bond network defines bosutinib's kinase selectivity. Nat.Chem.Biol., 10, 2014
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4NKS
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4K6Z
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![BU of 4k6z by Molmil](/molmil-images/mine/4k6z) | The Jak1 kinase domain in complex with compound 37 | Descriptor: | (1R,2S)-2-{[8-oxo-2-(1H-pyrazol-4-yl)-5,8-dihydropyrido[3,4-d]pyrimidin-4-yl]amino}cyclopentanecarbonitrile, Tyrosine-protein kinase JAK1 | Authors: | Fong, R, Lupardus, P.J. | Deposit date: | 2013-04-16 | Release date: | 2013-10-02 | Last modified: | 2013-10-23 | Method: | X-RAY DIFFRACTION (2.73 Å) | Cite: | Design and evaluation of novel 8-oxo-pyridopyrimidine Jak1/2 inhibitors. Bioorg.Med.Chem.Lett., 23, 2013
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4K77
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![BU of 4k77 by Molmil](/molmil-images/mine/4k77) | JAK1 kinase (JH1 domain) in complex with compound 6 | Descriptor: | 4-(cyclohexylamino)pyrido[3,4-d]pyrimidin-8(7H)-one, Tyrosine-protein kinase JAK1 | Authors: | Eigenbrot, C, Shia, S. | Deposit date: | 2013-04-16 | Release date: | 2013-10-02 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Design and evaluation of novel 8-oxo-pyridopyrimidine Jak1/2 inhibitors. Bioorg.Med.Chem.Lett., 23, 2013
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4NKA
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![BU of 4nka by Molmil](/molmil-images/mine/4nka) | Crystal structure of human fibroblast growth factor receptor 1 kinase domain in complex with pyrazolaminopyrimidine 2 | Descriptor: | 1,2-ETHANEDIOL, Fibroblast growth factor receptor 1, N~4~-{3-[2-(3,4-dimethoxyphenyl)ethyl]-1H-pyrazol-5-yl}-N~2~-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine, ... | Authors: | Norman, R.A, Klein, T. | Deposit date: | 2013-11-12 | Release date: | 2013-12-18 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.19 Å) | Cite: | FGFR1 Kinase Inhibitors: Close Regioisomers Adopt Divergent Binding Modes and Display Distinct Biophysical Signatures. ACS Med Chem Lett, 5, 2014
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4NEU
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![BU of 4neu by Molmil](/molmil-images/mine/4neu) | X-ray structure of Receptor Interacting Protein 1 (RIP1)kinase domain with a 1-aminoisoquinoline inhibitor | Descriptor: | 1-[4-(1-aminoisoquinolin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea, MAGNESIUM ION, Receptor-interacting serine/threonine-protein kinase 1 | Authors: | Nolte, R.T, Ward, P, kahler, K.M, Campobasso, N. | Deposit date: | 2013-10-30 | Release date: | 2013-11-20 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.57 Å) | Cite: | Discovery of Small Molecule RIP1 Kinase Inhibitors for the Treatment of Pathologies Associated with Necroptosis. ACS Med Chem Lett, 4, 2013
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