6THZ
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![BU of 6thz by Molmil](/molmil-images/mine/6thz) | IRAK4 IN COMPLEX WITH inhibitor | Descriptor: | 7-fluoranyl-~{N}-[1-(2-methyl-2-azaspiro[3.3]heptan-6-yl)pyrazol-4-yl]-4-(1-methylcyclopropyl)oxy-6-(2-methylpyrimidin-5-yl)pyrido[3,2-d]pyrimidin-2-amine, Interleukin-1 receptor-associated kinase 4 | Authors: | Xue, Y, Aagaard, A, Degorce, S.L. | Deposit date: | 2019-11-21 | Release date: | 2020-10-28 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.38 Å) | Cite: | Improving metabolic stability and removing aldehyde oxidase liability in a 5-azaquinazoline series of IRAK4 inhibitors. Bioorg.Med.Chem., 28, 2020
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3QTI
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![BU of 3qti by Molmil](/molmil-images/mine/3qti) | c-Met Kinase in Complex with NVP-BVU972 | Descriptor: | 6-{[6-(1-methyl-1H-pyrazol-4-yl)imidazo[1,2-b]pyridazin-3-yl]methyl}quinoline, CHLORIDE ION, GLYCEROL, ... | Authors: | Appleton, B.A. | Deposit date: | 2011-02-22 | Release date: | 2011-07-06 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | A Drug Resistance Screen Using a Selective MET Inhibitor Reveals a Spectrum of Mutations That Partially Overlap with Activating Mutations Found in Cancer Patients. Cancer Res., 71, 2011
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6ELR
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![BU of 6elr by Molmil](/molmil-images/mine/6elr) | Human jak1 kinase domain in complex with compound 7 | Descriptor: | SODIUM ION, Tyrosine-Protein Kinase JAK1, [3-[[5-methyl-2-[[3-(4-methylpiperazin-1-yl)-5-methylsulfonyl-phenyl]amino]pyrimidin-4-yl]amino]phenyl]methanol | Authors: | Read, J.A. | Deposit date: | 2017-09-29 | Release date: | 2018-10-10 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Human jak1 kinase domain in complex with compound 7 To Be Published
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6EGD
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6VHG
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![BU of 6vhg by Molmil](/molmil-images/mine/6vhg) | Crystal structure of phosphorylated RET tyrosine kinase domain complexed with a pyrazolo[1,5-a]pyrimidine inhibitor | Descriptor: | 3-(3,4-dimethoxyphenyl)-N~5~-(1-methylpiperidin-4-yl)-6-phenylpyrazolo[1,5-a]pyrimidine-5,7-diamine, ACETATE ION, CHLORIDE ION, ... | Authors: | Lee, C.C, Spraggon, G. | Deposit date: | 2020-01-09 | Release date: | 2020-02-26 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.303 Å) | Cite: | Efficacy and Tolerability of Pyrazolo[1,5-a]pyrimidine RET Kinase Inhibitors for the Treatment of Lung Adenocarcinoma. Acs Med.Chem.Lett., 11, 2020
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6DI3
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![BU of 6di3 by Molmil](/molmil-images/mine/6di3) | CRYSTAL STRUCTURE OF BTK IN COMPLEX WITH FRAGMENT LIGAND | Descriptor: | 6-[(3S)-3-(acryloylamino)pyrrolidin-1-yl]-2-(4-phenoxyphenoxy)pyridine-3-carboxamide, Tyrosine-protein kinase BTK | Authors: | GARDBERG, A. | Deposit date: | 2018-05-22 | Release date: | 2018-09-05 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Discovery of potent, highly selective covalent irreversible BTK inhibitors from a fragment hit. Bioorg. Med. Chem. Lett., 28, 2018
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3NW7
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![BU of 3nw7 by Molmil](/molmil-images/mine/3nw7) | Crystal structure of insulin-like growth factor 1 receptor (IGF-1R-WT) complex with a carbon-linked proline isostere inhibitor (34) | Descriptor: | Insulin-like growth factor 1 receptor, N-({4-[(3-cyclopropyl-1H-pyrazol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl}methyl)-6-fluoropyridine-3-carboxamide | Authors: | Sack, J.S. | Deposit date: | 2010-07-09 | Release date: | 2010-07-28 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.11 Å) | Cite: | Proline isosteres in a series of 2,4-disubstituted pyrrolo[1,2-f][1,2,4]triazine inhibitors of IGF-1R kinase and IR kinase. Bioorg.Med.Chem.Lett., 20, 2010
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6VG3
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6V2U
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![BU of 6v2u by Molmil](/molmil-images/mine/6v2u) | |
6VHP
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![BU of 6vhp by Molmil](/molmil-images/mine/6vhp) | Wild type EGFR in complex with LN2899 | Descriptor: | Epidermal growth factor receptor, N-{3-[(4-{4-(4-fluorophenyl)-2-[(2-methoxyethyl)sulfanyl]-1H-imidazol-5-yl}pyridin-2-yl)amino]-4-methoxyphenyl}propanamide | Authors: | Heppner, D.E, Eck, M.J. | Deposit date: | 2020-01-10 | Release date: | 2020-04-22 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (3.6 Å) | Cite: | Structural Basis for EGFR Mutant Inhibition by Trisubstituted Imidazole Inhibitors. J.Med.Chem., 63, 2020
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6TFV
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![BU of 6tfv by Molmil](/molmil-images/mine/6tfv) | Crystal Structure of EGFR T790M/V948R in Complex with Covalent Pyrrolopyrimidine 18b | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Epidermal growth factor receptor, ... | Authors: | Niggenaber, J, Mueller, M.P, Rauh, D. | Deposit date: | 2019-11-14 | Release date: | 2020-09-30 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Targeting Her2-insYVMA with Covalent Inhibitors-A Focused Compound Screening and Structure-Based Design Approach. J.Med.Chem., 63, 2020
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6TG1
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![BU of 6tg1 by Molmil](/molmil-images/mine/6tg1) | Crystal Structure of EGFR T790M/V948R in Complex with Covalent Pyrrolopyrimidine 21b | Descriptor: | 1,2-ETHANEDIOL, Epidermal growth factor receptor, SODIUM ION, ... | Authors: | Niggenaber, J, Mueller, M.P, Rauh, D. | Deposit date: | 2019-11-14 | Release date: | 2020-09-30 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Targeting Her2-insYVMA with Covalent Inhibitors-A Focused Compound Screening and Structure-Based Design Approach. J.Med.Chem., 63, 2020
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6TFU
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![BU of 6tfu by Molmil](/molmil-images/mine/6tfu) | Crystal Structure of EGFR T790M/V948R in Complex with Covalent Pyrrolopyrimidine 14d | Descriptor: | Epidermal growth factor receptor, SULFATE ION, ~{N}-[3-[4-[[1-(phenylmethyl)indazol-5-yl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanamide | Authors: | Niggenaber, J, Mueller, M.P, Rauh, D. | Deposit date: | 2019-11-14 | Release date: | 2020-09-30 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Targeting Her2-insYVMA with Covalent Inhibitors-A Focused Compound Screening and Structure-Based Design Approach. J.Med.Chem., 63, 2020
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6TG0
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![BU of 6tg0 by Molmil](/molmil-images/mine/6tg0) | Crystal Structure of EGFR T790M/V948R in Complex with Covalent Pyrrolopyrimidine 21a | Descriptor: | 1,2-ETHANEDIOL, Epidermal growth factor receptor, SULFATE ION, ... | Authors: | Niggenaber, J, Mueller, M.P, Rauh, D. | Deposit date: | 2019-11-14 | Release date: | 2020-09-30 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Targeting Her2-insYVMA with Covalent Inhibitors-A Focused Compound Screening and Structure-Based Design Approach. J.Med.Chem., 63, 2020
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6E6E
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![BU of 6e6e by Molmil](/molmil-images/mine/6e6e) | DGY-06-116, a novel and selective covalent inhibitor of SRC kinase | Descriptor: | N-(2-chloro-6-methylphenyl)-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-4-{[2-(propanoylamino)phenyl]amino}pyrimidine-5-carboxamide, Proto-oncogene tyrosine-protein kinase Src | Authors: | Gurbani, D, Bera, A, Westover, K. | Deposit date: | 2018-07-24 | Release date: | 2019-07-31 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Structure and Characterization of a Covalent Inhibitor of Src Kinase. Front Mol Biosci, 7, 2020
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6UYA
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![BU of 6uya by Molmil](/molmil-images/mine/6uya) | Crystal structure of Compound 19 bound to IRAK4 | Descriptor: | Interleukin-1 receptor-associated kinase 4, N-{2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-(morpholin-4-yl)-1-oxo-2,3-dihydro-1H-isoindol-5-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide, SULFATE ION | Authors: | Kiefer, J.R, Bryan, M.C, Lupardus, P.J, Zarrin, A.A, Rajapaksa, N.S, Gobbi, A, Drobnick, J, Kolesnikov, A, Liang, J, Do, S. | Deposit date: | 2019-11-12 | Release date: | 2019-11-20 | Last modified: | 2020-04-01 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | Discovery of Potent Benzolactam IRAK4 Inhibitors with Robust in Vivo Activity. Acs Med.Chem.Lett., 11, 2020
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6DBN
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![BU of 6dbn by Molmil](/molmil-images/mine/6dbn) | Jak1 with compound 23 | Descriptor: | Tyrosine-protein kinase JAK1, [(1S)-2,2-difluorocyclopropyl][(1R,5S)-3-{2-[(1-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone | Authors: | Vajdos, F.F. | Deposit date: | 2018-05-03 | Release date: | 2018-08-29 | Last modified: | 2018-11-07 | Method: | X-RAY DIFFRACTION (2.48 Å) | Cite: | Dual Inhibition of TYK2 and JAK1 for the Treatment of Autoimmune Diseases: Discovery of (( S)-2,2-Difluorocyclopropyl)((1 R,5 S)-3-(2-((1-methyl-1 H-pyrazol-4-yl)amino)pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone (PF-06700841). J. Med. Chem., 61, 2018
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3RCD
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![BU of 3rcd by Molmil](/molmil-images/mine/3rcd) | HER2 Kinase Domain Complexed with TAK-285 | Descriptor: | N-{2-[4-({3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl}amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]ethyl}-3-hydroxy-3-methylbutanamide, Receptor tyrosine-protein kinase erbB-2 | Authors: | Aertgeerts, K, Skene, R, Sogabe, S. | Deposit date: | 2011-03-30 | Release date: | 2011-11-23 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (3.21 Å) | Cite: | Design and Synthesis of Novel Human Epidermal Growth Factor Receptor 2 (HER2)/Epidermal Growth Factor Receptor (EGFR) Dual Inhibitors Bearing a Pyrrolo[3,2-d]pyrimidine Scaffold. J.Med.Chem., 54, 2011
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3O23
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![BU of 3o23 by Molmil](/molmil-images/mine/3o23) | |
6DI1
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![BU of 6di1 by Molmil](/molmil-images/mine/6di1) | CRYSTAL STRUCTURE OF BTK IN COMPLEX WITH COVALENT FRAGMENT LIGAND | Descriptor: | 4-amino-2-[(3S)-3-(propanoylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide, Tyrosine-protein kinase BTK | Authors: | Jiang, X. | Deposit date: | 2018-05-22 | Release date: | 2018-10-17 | Last modified: | 2018-10-24 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | Discovery of a novel series of pyridine and pyrimidine carboxamides as potent and selective covalent inhibitors of Btk. Bioorg. Med. Chem. Lett., 28, 2018
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6DI9
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![BU of 6di9 by Molmil](/molmil-images/mine/6di9) | CRYSTAL STRUCTURE OF BTK IN COMPLEX WITH COVALENT INHIBITOR | Descriptor: | 6-[(3S)-3-(acryloylamino)pyrrolidin-1-yl]-2-{[4-(tert-butylcarbamoyl)phenyl]amino}pyridine-3-carboxamide, DIMETHYL SULFOXIDE, Tyrosine-protein kinase BTK | Authors: | GARDBERG, A. | Deposit date: | 2018-05-23 | Release date: | 2018-09-05 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Discovery of potent, highly selective covalent irreversible BTK inhibitors from a fragment hit. Bioorg. Med. Chem. Lett., 28, 2018
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3OEZ
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![BU of 3oez by Molmil](/molmil-images/mine/3oez) | crystal structure of the L317I mutant of the chicken c-Src tyrosine kinase domain complexed with imatinib | Descriptor: | 4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE, ACETATE ION, GLYCEROL, ... | Authors: | Boubeva, R, Pernot, L, Perozzo, R, Scapozza, L. | Deposit date: | 2010-08-13 | Release date: | 2011-08-17 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | a single amino-acid dictates the dynamics of the switch between active and inactive C-Src conformation To be Published
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3OCS
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![BU of 3ocs by Molmil](/molmil-images/mine/3ocs) | Crystal structure of bruton's tyrosine kinase in complex with inhibitor CGI1746 | Descriptor: | 4-tert-butyl-N-[2-methyl-3-(4-methyl-6-{[4-(morpholin-4-ylcarbonyl)phenyl]amino}-5-oxo-4,5-dihydropyrazin-2-yl)phenyl]benzamide, BETA-MERCAPTOETHANOL, SULFATE ION, ... | Authors: | Davies, D.R, Gallion, S.L, Staker, B.L. | Deposit date: | 2010-08-10 | Release date: | 2010-11-03 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | A novel, specific Btk inhibitor antagonizes BCR and Fc[gamma]R signaling and suppresses inflammatory arthritis To be Published
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6V5N
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![BU of 6v5n by Molmil](/molmil-images/mine/6v5n) | EGFR(T790M/V948R) in complex with LN2084 | Descriptor: | 3-[4-(4-fluorophenyl)-5-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-2-yl]propan-1-ol, CHLORIDE ION, Epidermal growth factor receptor | Authors: | Heppner, D.E, Eck, M.J. | Deposit date: | 2019-12-04 | Release date: | 2020-04-22 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structural Basis for EGFR Mutant Inhibition by Trisubstituted Imidazole Inhibitors. J.Med.Chem., 63, 2020
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6CZ2
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![BU of 6cz2 by Molmil](/molmil-images/mine/6cz2) | |