5UGA
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![BU of 5uga by Molmil](/molmil-images/mine/5uga) | Crystal structure of the EGFR kinase domain (L858R, T790M, V948R) in complex with 4-(4-{[2-{[(3S)-1-acetylpyrrolidin-3-yl]amino}-9-(propan-2-yl)-9H-purin-6-yl]amino}phenyl)-1-methylpiperazin-1-ium | Descriptor: | 4-(4-{[2-{[(3S)-1-acetylpyrrolidin-3-yl]amino}-9-(propan-2-yl)-9H-purin-6-yl]amino}phenyl)-1-methylpiperazin-1-ium, Epidermal growth factor receptor, GLYCEROL, ... | Authors: | Gajiwala, K.S, Ferre, R.A. | Deposit date: | 2017-01-07 | Release date: | 2017-03-22 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Discovery of N-((3R,4R)-4-Fluoro-1-(6-((3-methoxy-1-methyl-1H-pyrazol-4-yl)amino)-9-methyl-9H-purin-2-yl)pyrrolidine-3-yl)acrylamide (PF-06747775) through Structure-Based Drug Design: A High Affinity Irreversible Inhibitor Targeting Oncogenic EGFR Mutants with Selectivity over Wild-Type EGFR. J. Med. Chem., 60, 2017
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5UG9
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![BU of 5ug9 by Molmil](/molmil-images/mine/5ug9) | Crystal structure of the EGFR kinase domain (L858R, T790M, V948R) in complex with a covalent inhibitor N-[(3R,4R)-4-fluoro-1-{6-[(3-methoxy-1-methyl-1H-pyrazol-4-yl)amino]-9-(propan-2-yl)-9H-purin-2-yl}pyrrolidin-3-yl]propanamide | Descriptor: | 1,2-ETHANEDIOL, Epidermal growth factor receptor, GLYCEROL, ... | Authors: | Gajiwala, K.S, Ferre, R.A. | Deposit date: | 2017-01-07 | Release date: | 2017-03-22 | Last modified: | 2018-10-10 | Method: | X-RAY DIFFRACTION (1.33 Å) | Cite: | Discovery of N-((3R,4R)-4-Fluoro-1-(6-((3-methoxy-1-methyl-1H-pyrazol-4-yl)amino)-9-methyl-9H-purin-2-yl)pyrrolidine-3-yl)acrylamide (PF-06747775) through Structure-Based Drug Design: A High Affinity Irreversible Inhibitor Targeting Oncogenic EGFR Mutants with Selectivity over Wild-Type EGFR. J. Med. Chem., 60, 2017
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5UG8
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![BU of 5ug8 by Molmil](/molmil-images/mine/5ug8) | Crystal structure of the EGFR kinase domain (L858R, T790M, V948R) in complex with a covalent inhibitor N-[(3R,4R)-4-fluoro-1-{6-[(1-methyl-1H-pyrazol-4-yl)amino]-9-(propan-2-yl)-9H-purin-2-yl}pyrrolidin-3-yl]propanamide | Descriptor: | Epidermal growth factor receptor, GLYCEROL, N-[(3R,4R)-4-fluoro-1-{6-[(1-methyl-1H-pyrazol-4-yl)amino]-9-(propan-2-yl)-9H-purin-2-yl}pyrrolidin-3-yl]propanamide, ... | Authors: | Gajiwala, K.S, Ferre, R.A. | Deposit date: | 2017-01-07 | Release date: | 2017-03-22 | Last modified: | 2017-04-26 | Method: | X-RAY DIFFRACTION (1.46 Å) | Cite: | Discovery of N-((3R,4R)-4-Fluoro-1-(6-((3-methoxy-1-methyl-1H-pyrazol-4-yl)amino)-9-methyl-9H-purin-2-yl)pyrrolidine-3-yl)acrylamide (PF-06747775) through Structure-Based Drug Design: A High Affinity Irreversible Inhibitor Targeting Oncogenic EGFR Mutants with Selectivity over Wild-Type EGFR. J. Med. Chem., 60, 2017
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5UAD
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5UAB
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![BU of 5uab by Molmil](/molmil-images/mine/5uab) | |
5U9D
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![BU of 5u9d by Molmil](/molmil-images/mine/5u9d) | Discovery of a potent BTK inhibitor with a novel binding mode using parallel selections with a DNA-encoded chemical library | Descriptor: | (R)-N-methyl-2-(3-((quinoxalin-6-ylamino)methyl)furan-2-carbonyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide, 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, ... | Authors: | Cuozzo, J.W, Centrella, P.A, Gikunju, D, Habeshian, S, Hupp, C.D, Keefe, A.D, Sigel, E, Soutter, H.H, Thomson, H.A, Zhang, Y, Clark, M.A. | Deposit date: | 2016-12-16 | Release date: | 2017-01-18 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.33 Å) | Cite: | Discovery of a Potent BTK Inhibitor with a Novel Binding Mode by Using Parallel Selections with a DNA-Encoded Chemical Library. Chembiochem, 18, 2017
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5U8L
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![BU of 5u8l by Molmil](/molmil-images/mine/5u8l) | Crystal structure of EGFR kinase domain in complex with a sulfonyl fluoride probe XO44 | Descriptor: | 4-[(4-{4-[(3-cyclopropyl-1H-pyrazol-5-yl)amino]-6-[(prop-2-yn-1-yl)carbamoyl]pyrimidin-2-yl}piperazin-1-yl)methyl]benzene-1-sulfonyl fluoride, Epidermal growth factor receptor, GLYCEROL, ... | Authors: | Gajiwala, K.S, Ferre, R. | Deposit date: | 2016-12-14 | Release date: | 2017-01-25 | Last modified: | 2017-02-01 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Broad-Spectrum Kinase Profiling in Live Cells with Lysine-Targeted Sulfonyl Fluoride Probes. J. Am. Chem. Soc., 139, 2017
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5U6C
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![BU of 5u6c by Molmil](/molmil-images/mine/5u6c) | Crystal structure of the Mer kinase domain in complex with a macrocyclic inhibitor | Descriptor: | (10R)-7-amino-11-chloro-12-fluoro-1-(2-hydroxyethyl)-3,10,16-trimethyl-16,17-dihydro-1H-8,4-(azeno)pyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecin-15(10H)-one, Tyrosine-protein kinase Mer | Authors: | Gajiwala, K.S, Ferre, R.A. | Deposit date: | 2016-12-07 | Release date: | 2017-07-26 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | The Axl kinase domain in complex with a macrocyclic inhibitor offers first structural insights into an active TAM receptor kinase. J. Biol. Chem., 292, 2017
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5U6B
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![BU of 5u6b by Molmil](/molmil-images/mine/5u6b) | Structure of the Axl kinase domain in complex with a macrocyclic inhibitor | Descriptor: | (10R)-7-amino-11-chloro-12-fluoro-1-(2-hydroxyethyl)-3,10,16-trimethyl-16,17-dihydro-1H-8,4-(azeno)pyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecin-15(10H)-one, Tyrosine-protein kinase receptor UFO | Authors: | Gajiwala, K.S, Grodsky, N. | Deposit date: | 2016-12-07 | Release date: | 2017-07-26 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.84 Å) | Cite: | The Axl kinase domain in complex with a macrocyclic inhibitor offers first structural insights into an active TAM receptor kinase. J. Biol. Chem., 292, 2017
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5TX5
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![BU of 5tx5 by Molmil](/molmil-images/mine/5tx5) | Rip1 Kinase ( flag 1-294, C34A, C127A, C233A, C240A) with GSK772 | Descriptor: | 3-benzyl-N-[(3S)-5-methyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-5-carboxamide, Receptor-interacting serine/threonine-protein kinase 1 | Authors: | Campobasso, N, Ward, P, Thrope, J. | Deposit date: | 2016-11-15 | Release date: | 2017-07-05 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.56 Å) | Cite: | Discovery of a First-in-Class Receptor Interacting Protein 1 (RIP1) Kinase Specific Clinical Candidate (GSK2982772) for the Treatment of Inflammatory Diseases. J. Med. Chem., 60, 2017
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5TTV
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![BU of 5ttv by Molmil](/molmil-images/mine/5ttv) | Jak3 with covalent inhibitor 6 | Descriptor: | N-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]propanamide, Tyrosine-protein kinase JAK3 | Authors: | Vajdos, F.F. | Deposit date: | 2016-11-04 | Release date: | 2017-02-22 | Last modified: | 2017-03-22 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | Design of a Janus Kinase 3 (JAK3) Specific Inhibitor 1-((2S,5R)-5-((7H-Pyrrolo[2,3-d]pyrimidin-4-yl)amino)-2-methylpiperidin-1-yl)prop-2-en-1-one (PF-06651600) Allowing for the Interrogation of JAK3 Signaling in Humans. J. Med. Chem., 60, 2017
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5TTU
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![BU of 5ttu by Molmil](/molmil-images/mine/5ttu) | Jak3 with covalent inhibitor 7 | Descriptor: | 1-[(3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)octahydro-6H-pyrrolo[2,3-c]pyridin-6-yl]propan-1-one, SULFATE ION, Tyrosine-protein kinase JAK3 | Authors: | Vajdos, F.F. | Deposit date: | 2016-11-04 | Release date: | 2017-02-22 | Last modified: | 2017-03-22 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Design of a Janus Kinase 3 (JAK3) Specific Inhibitor 1-((2S,5R)-5-((7H-Pyrrolo[2,3-d]pyrimidin-4-yl)amino)-2-methylpiperidin-1-yl)prop-2-en-1-one (PF-06651600) Allowing for the Interrogation of JAK3 Signaling in Humans. J. Med. Chem., 60, 2017
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5TTS
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![BU of 5tts by Molmil](/molmil-images/mine/5tts) | Jak3 with covalent inhibitor 4 | Descriptor: | 1-{(3R)-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}propan-1-one, Tyrosine-protein kinase JAK3 | Authors: | Vajdos, F.F. | Deposit date: | 2016-11-04 | Release date: | 2017-02-22 | Last modified: | 2017-03-22 | Method: | X-RAY DIFFRACTION (2.34 Å) | Cite: | Design of a Janus Kinase 3 (JAK3) Specific Inhibitor 1-((2S,5R)-5-((7H-Pyrrolo[2,3-d]pyrimidin-4-yl)amino)-2-methylpiperidin-1-yl)prop-2-en-1-one (PF-06651600) Allowing for the Interrogation of JAK3 Signaling in Humans. J. Med. Chem., 60, 2017
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5TT7
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![BU of 5tt7 by Molmil](/molmil-images/mine/5tt7) | Discovery of TAK-659, an Orally Available Investigational Inhibitor of Spleen Tyrosine Kinase (SYK) | Descriptor: | 2-{[(1R,2S)-2-aminocyclohexyl]amino}-4-[(3-methylphenyl)amino]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-5-one, Tyrosine-protein kinase SYK | Authors: | Yano, J, Jennings, A, Lam, B, Hoffman, I.D. | Deposit date: | 2016-11-01 | Release date: | 2016-11-30 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | Discovery of TAK-659 an orally available investigational inhibitor of Spleen Tyrosine Kinase (SYK). Bioorg. Med. Chem. Lett., 26, 2016
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5TR6
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![BU of 5tr6 by Molmil](/molmil-images/mine/5tr6) | Discovery of TAK-659, an Orally Available Investigational Inhibitor of Spleen Tyrosine Kinase (SYK) | Descriptor: | 1,2-ETHANEDIOL, 6-{[(1R,2S)-2-aminocyclohexyl]amino}-7-fluoro-4-(1-methyl-1H-pyrazol-4-yl)-1,2-dihydro-3H-pyrrolo[3,4-c]pyridin-3-one, Tyrosine-protein kinase SYK | Authors: | Yano, J, Jennings, A, Lam, B, Hoffman, I.D. | Deposit date: | 2016-10-25 | Release date: | 2016-11-30 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | Discovery of TAK-659 an orally available investigational inhibitor of Spleen Tyrosine Kinase (SYK). Bioorg. Med. Chem. Lett., 26, 2016
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5TQ8
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![BU of 5tq8 by Molmil](/molmil-images/mine/5tq8) | Design and Synthesis of a pan-JAK Kinase Inhibitor Clinical Candidate (PF-06263276) Suitable for Inhaled and Topical Delivery for the Treatment of Inflammatory Diseases of the Lungs and Skin | Descriptor: | Tyrosine-protein kinase JAK2, {2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-2H-indazol-3-yl]-3,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl}[5-(piperidin-1-yl)pyrazin-2-yl]methanone | Authors: | Chrencik, J, Jones, P. | Deposit date: | 2016-10-23 | Release date: | 2017-01-11 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | Design and Synthesis of a Pan-Janus Kinase Inhibitor Clinical Candidate (PF-06263276) Suitable for Inhaled and Topical Delivery for the Treatment of Inflammatory Diseases of the Lungs and Skin. J. Med. Chem., 60, 2017
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5TQ7
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5TQ6
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![BU of 5tq6 by Molmil](/molmil-images/mine/5tq6) | |
5TQ5
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5TQ4
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![BU of 5tq4 by Molmil](/molmil-images/mine/5tq4) | |
5TQ3
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5TOZ
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![BU of 5toz by Molmil](/molmil-images/mine/5toz) | JAK3 with covalent inhibitor PF-06651600 | Descriptor: | 1-{(2S,5R)-2-methyl-5-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}propan-1-one, SULFATE ION, Tyrosine-protein kinase JAK3 | Authors: | Vajdos, F.F. | Deposit date: | 2016-10-19 | Release date: | 2016-11-09 | Last modified: | 2017-11-22 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Discovery of a JAK3-Selective Inhibitor: Functional Differentiation of JAK3-Selective Inhibition over pan-JAK or JAK1-Selective Inhibition. ACS Chem. Biol., 11, 2016
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5TOS
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5TOB
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5TO8
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![BU of 5to8 by Molmil](/molmil-images/mine/5to8) | Selectivity switch between FAK and Pyk2: Macrocyclization of FAK inhibitors improves Pyk2 potency | Descriptor: | 25-(methylsulfonyl)-8-(trifluoromethyl)-5,17,18,21,22,23,24,25-octahydro-12H-7,11-(azeno)-16,13-(metheno)pyrido[3,2-i]pyrrolo[1,2-q][1,3,7,11,17]pentaazacyclohenicosin-20(6H)-one, Protein-tyrosine kinase 2-beta | Authors: | Newby, Z.E. | Deposit date: | 2016-10-17 | Release date: | 2016-12-21 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.9849 Å) | Cite: | Selectivity switch between FAK and Pyk2: Macrocyclization of FAK inhibitors improves Pyk2 potency. Bioorg. Med. Chem. Lett., 26, 2016
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