4D0W
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4d0w by Molmil](/molmil-images/mine/4d0w) | Pyrrole-3-carboxamides as potent and selective JAK2 inhibitors | Descriptor: | 5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide, GLYCEROL, TYROSINE-PROTEIN KINASE JAK2 | Authors: | Bertrand, J, Canevari, G, Fasolini, M, Brasca, M.G, Nesi, M, Avanzi, N, Ballinari, D, Bandiera, T, Bindi, S, Carenzi, D, Casero, D, Ceriani, L, Ciomei, M, Cirla, A, Colombo, M, Cribioli, S, Cristiani, C, Della Vedova, F, Fachin, G, Felder, E.R, Galvani, A, Isacchi, A, Mirizzi, D, Motto, I, Panzeri, A, Pesenti, E, Vianello, P, Gnocchi, P, Donati, D. | Deposit date: | 2014-04-30 | Release date: | 2014-07-23 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | Pyrrole-3-Carboxamides as Potent and Selective Jak2 Inhibitors. Bioorg.Med.Chem., 22, 2014
|
|
4ZAU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4zau by Molmil](/molmil-images/mine/4zau) | AZD9291 complex with wild type EGFR | Descriptor: | Epidermal growth factor receptor, N-(2-{[2-(dimethylamino)ethyl](methyl)amino}-4-methoxy-5-{[4-(1-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino}phenyl)prop-2-enamide | Authors: | Squire, C.J, Yosaatmadja, Y, Flanagan, J.U, McKeage, M. | Deposit date: | 2015-04-14 | Release date: | 2015-11-11 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Binding mode of the breakthrough inhibitor AZD9291 to epidermal growth factor receptor revealed. J.Struct.Biol., 192, 2015
|
|
4D55
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4d55 by Molmil](/molmil-images/mine/4d55) | |
4E1Z
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4e1z by Molmil](/molmil-images/mine/4e1z) | |
4DBN
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4dbn by Molmil](/molmil-images/mine/4dbn) | Crystal Structure of the Kinase domain of Human B-raf with a [1,3]thiazolo[5,4-b]pyridine derivative | Descriptor: | 2-chloro-3-(1-cyanocyclopropyl)-N-[5-({2-[(cyclopropylcarbonyl)amino][1,3]thiazolo[5,4-b]pyridin-5-yl}oxy)-2-fluorophenyl]benzamide, Serine/threonine-protein kinase B-raf | Authors: | Yano, J.K, Aertgeerts, K. | Deposit date: | 2012-01-16 | Release date: | 2012-04-11 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (3.15 Å) | Cite: | Design and synthesis of novel DFG-out RAF/vascular endothelial growth factor receptor 2 (VEGFR2) inhibitors. 1. Exploration of [5,6]-fused bicyclic scaffolds. J.Med.Chem., 55, 2012
|
|
4DCE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4dce by Molmil](/molmil-images/mine/4dce) | Crystal structure of human anaplastic lymphoma kinase in complex with a piperidine-carboxamide inhibitor | Descriptor: | (3S)-N-(4-methylbenzyl)-1-{2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl}piperidine-3-carboxamide, ALK tyrosine kinase receptor | Authors: | Whittington, D.A, Epstein, L.F, Chen, H. | Deposit date: | 2012-01-17 | Release date: | 2012-02-08 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | Rapid development of piperidine carboxamides as potent and selective anaplastic lymphoma kinase inhibitors. J.Med.Chem., 55, 2012
|
|
4ZIM
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4zim by Molmil](/molmil-images/mine/4zim) | |
4PP9
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4pp9 by Molmil](/molmil-images/mine/4pp9) | |
3EFL
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3efl by Molmil](/molmil-images/mine/3efl) | Crystal structure of the VEGFR2 kinase domain in complex with motesanib | Descriptor: | N-(3,3-dimethyl-2,3-dihydro-1H-indol-6-yl)-2-[(pyridin-4-ylmethyl)amino]pyridine-3-carboxamide, Vascular endothelial growth factor receptor 2 | Authors: | Kim, J.L, Whittington, D.A, Long, A.M, Rose, P, Gu, Y, Zhao, H. | Deposit date: | 2008-09-09 | Release date: | 2009-09-15 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Discovery of Motesanib To be Published
|
|
3EQP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3eqp by Molmil](/molmil-images/mine/3eqp) | Crystal Structure of Ack1 with compound T95 | Descriptor: | Activated CDC42 kinase 1, CHLORIDE ION, N-(2,6-dimethylphenyl)-4-(2-ethoxyphenoxy)-2-({4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl}amino)pyrimidine-5-carboxamide | Authors: | Liu, J, Wang, Z, Walker, N.P.C. | Deposit date: | 2008-10-01 | Release date: | 2008-12-02 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Identification and optimization of N3,N6-diaryl-1H-pyrazolo[3,4-d]pyrimidine-3,6-diamines as a novel class of ACK1 inhibitors. Bioorg.Med.Chem.Lett., 18, 2008
|
|
3EL7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3el7 by Molmil](/molmil-images/mine/3el7) | Crystal structure of c-Src in complex with pyrazolopyrimidine 3 | Descriptor: | 1-{3-[(4-amino-1-cyclopentyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl}-3-[3-(trifluoromethyl)phenyl]urea, Proto-oncogene tyrosine-protein kinase Src | Authors: | Dar, A.C, Lopez, M.S, Shokat, K.M. | Deposit date: | 2008-09-20 | Release date: | 2008-10-28 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Small molecule recognition of c-Src via the Imatinib-binding conformation. Chem.Biol., 15, 2008
|
|
3EN7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3en7 by Molmil](/molmil-images/mine/3en7) | Targeted polypharmacology: crystal structure of the c-Src kinase domain in complex with S1, a multitargeted kinase inhibitor | Descriptor: | 3-[4-AMINO-1-(1-METHYLETHYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL]PHENOL, Proto-oncogene tyrosine-protein kinase Src | Authors: | Blair, J.A, Apsel, B, Knight, Z.A, Shokat, K.M. | Deposit date: | 2008-09-25 | Release date: | 2008-10-14 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.81 Å) | Cite: | Targeted polypharmacology: discovery of dual inhibitors of tyrosine and phosphoinositide kinases. Nat.Chem.Biol., 4, 2008
|
|
3E63
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3e63 by Molmil](/molmil-images/mine/3e63) | Fragment based discovery of JAK-2 inhibitors | Descriptor: | 5-phenyl-1H-indazol-3-amine, Tyrosine-protein kinase JAK2 | Authors: | Antonysamy, S, Fang, W, Hirst, G, Park, F, Russell, M, Smyth, L, Sprengeler, P, Stappenbeck, F, Steensma, R, Thompson, D.A, Wilson, M, Wong, M, Zhang, A, Zhang, F. | Deposit date: | 2008-08-14 | Release date: | 2008-10-14 | Last modified: | 2012-02-08 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Fragment-based discovery of JAK-2 inhibitors. Bioorg.Med.Chem.Lett., 19, 2009
|
|
4ZLY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4zly by Molmil](/molmil-images/mine/4zly) | |
4PMM
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4pmm by Molmil](/molmil-images/mine/4pmm) | |
4CTB
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4ctb by Molmil](/molmil-images/mine/4ctb) | Structure of the Human Anaplastic Lymphoma Kinase in Complex with the inhibitor (5R)-8-amino-3-fluoro-5,19-dimethyl-20-oxo-5,18,19,20- tetrahydro-7,11-(azeno)pyrido(2',1':2,3)imidazo(4,5-h)(2,5,11) benzoxadiazacyclotetradecine-14-carbonitrile | Descriptor: | (5R)-8-amino-3-fluoro-5,19-dimethyl-20-oxo-5,18,19,20-tetrahydro-11,7-(azeno)pyrido[2',1':2,3]imidazo[4,5-h][2,5,11]benzoxadiazacyclotetradecine-14-carbonitrile, ALK TYROSINE KINASE RECEPTOR | Authors: | McTigue, M.A, Deng, Y.L, Liu, W, Brooun, A, Stewart, A.E. | Deposit date: | 2014-03-12 | Release date: | 2014-05-28 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Discovery of (10R)-7-Amino-12-Fluoro-2,10,16-Trimethyl-15-Oxo-10,15,16,17-Tetrahydro-2H-8,4-(Metheno)Pyrazolo[4,3-H][2,5,11]Benzoxadiazacyclotetradecine-3-Carbonitrile (Pf-06463922), a Macrocyclic Inhibitor of Alk/Ros1 with Pre-Clinical Brain Exposure and Broad Spectrum Potency Against Alk-Resistant Mutations. J.Med.Chem., 57, 2014
|
|
3E62
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3e62 by Molmil](/molmil-images/mine/3e62) | Fragment based discovery of JAK-2 inhibitors | Descriptor: | 5-bromo-1H-indazol-3-amine, Tyrosine-protein kinase JAK2 | Authors: | Antonysamy, S, Fang, W, Hirst, G, Park, F, Russell, M, Smyth, L, Sprengeler, P, Stappenbeck, F, Steensma, R, Thompson, D.A, Wilson, M, Wong, M, Zhang, A, Zhang, F. | Deposit date: | 2008-08-14 | Release date: | 2008-10-14 | Last modified: | 2012-02-08 | Method: | X-RAY DIFFRACTION (1.922 Å) | Cite: | Fragment-based discovery of JAK-2 inhibitors. Bioorg.Med.Chem.Lett., 19, 2009
|
|
4CTC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4ctc by Molmil](/molmil-images/mine/4ctc) | Structure of the Human Anaplastic Lymphoma Kinase in Complex with the inhibitor 7-amino-3-cyclopropyl-12-fluoro-1,10,16-trimethyl-16,17- dihydro-1H-8,4-(metheno)pyrazolo(4,3-h)(2,5,11) benzoxadiazacyclotetradecin-15(10H)-one | Descriptor: | (10R)-7-amino-3-cyclopropyl-12-fluoro-1,10,16-trimethyl-16,17-dihydro-1H-8,4-(metheno)pyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecin-15(10H)-one, ALK TYROSINE KINASE RECEPTOR | Authors: | McTigue, M.A, Deng, Y.L, Liu, W, Brooun, A, Stewart, A.E. | Deposit date: | 2014-03-12 | Release date: | 2014-05-28 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | Discovery of (10R)-7-Amino-12-Fluoro-2,10,16-Trimethyl-15-Oxo-10,15,16,17-Tetrahydro-2H-8,4-(Metheno)Pyrazolo[4,3-H][2,5,11]Benzoxadiazacyclotetradecine-3-Carbonitrile (Pf-06463922), a Macrocyclic Inhibitor of Alk/Ros1 with Pre-Clinical Brain Exposure and Broad Spectrum Potency Against Alk-Resistant Mutations. J.Med.Chem., 57, 2014
|
|
4PX6
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4px6 by Molmil](/molmil-images/mine/4px6) | SYK catalytic domain in complex with a potent pyridopyrimidinone inhibitor | Descriptor: | 7-{[(1R,2S)-2-aminocyclohexyl]amino}-5-(1H-indol-7-ylamino)pyrido[4,3-d]pyrimidin-4(3H)-one, Tyrosine-protein kinase SYK | Authors: | Lee, C.C. | Deposit date: | 2014-03-21 | Release date: | 2014-04-23 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Syk inhibitors with high potency in presence of blood. Bioorg.Med.Chem.Lett., 24, 2014
|
|
4QD6
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4qd6 by Molmil](/molmil-images/mine/4qd6) | ITK kinase domain in complex with inhibitor compound | Descriptor: | Tyrosine-protein kinase ITK/TSK, trans-4-({6-[(5-phenyl-1H-pyrazol-3-yl)amino]-4-(phenylsulfonyl)pyridin-2-yl}amino)cyclohexanol | Authors: | McEwan, P.A, Barker, J.J, Eigenbrot, C. | Deposit date: | 2014-05-13 | Release date: | 2015-01-14 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Design, synthesis and structure-activity relationships of a novel class of sulfonylpyridine inhibitors of Interleukin-2 inducible T-cell kinase (ITK). Bioorg.Med.Chem.Lett., 24, 2014
|
|
4ZSE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4zse by Molmil](/molmil-images/mine/4zse) | |
4PY1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4py1 by Molmil](/molmil-images/mine/4py1) | Crystal structure of Tyk2 in complex with compound 15, 6-((2,5-dimethoxyphenyl)thio)-3-(1-methyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine | Descriptor: | 6-[(2,5-dimethoxyphenyl)sulfanyl]-3-(1-methyl-1H-pyrazol-4-yl)[1,2,4]triazolo[4,3-b]pyridazine, Non-receptor tyrosine-protein kinase TYK2 | Authors: | Han, S, Knafels, J.D. | Deposit date: | 2014-03-25 | Release date: | 2014-09-03 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.16 Å) | Cite: | Kinase domain inhibition of leucine rich repeat kinase 2 (LRRK2) using a [1,2,4]triazolo[4,3-b]pyridazine scaffold. Bioorg.Med.Chem.Lett., 24, 2014
|
|
5AR2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5ar2 by Molmil](/molmil-images/mine/5ar2) | RIP2 Kinase Catalytic Domain (1 - 310) | Descriptor: | CALCIUM ION, RECEPTOR-INTERACTING SERINE/THREONINE-PROTEIN KINASE 2 | Authors: | Charnley, A.K, Convery, M.A, Lakdawala Shah, A, Jones, E, Hardwicke, P, Bridges, A, Votta, B.J, Gough, P.J, Marquis, R.W, Bertin, J, Casillas, L. | Deposit date: | 2015-09-23 | Release date: | 2015-10-21 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.44 Å) | Cite: | Crystal Structures of Human Rip2 Kinase Catalytic Domain Complexed with ATP-Competitive Inhibitors: Foundations for Understanding Inhibitor Selectivity. Bioorg.Med.Chem., 23, 2015
|
|
3F3U
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3f3u by Molmil](/molmil-images/mine/3f3u) | Kinase domain of cSrc in complex with inhibitor RL37 (Type III) | Descriptor: | 1-[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]-3-phenylurea, Proto-oncogene tyrosine-protein kinase Src | Authors: | Gruetter, C, Klueter, S, Getlik, M, Rauh, D. | Deposit date: | 2008-10-31 | Release date: | 2009-03-03 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | A new screening assay for allosteric inhibitors of cSrc Nat.Chem.Biol., 5, 2009
|
|
3F66
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3f66 by Molmil](/molmil-images/mine/3f66) | Human c-Met Kinase in complex with quinoxaline inhibitor | Descriptor: | 3-[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinoxalin-5-yl]phenol, GAMMA-BUTYROLACTONE, Hepatocyte growth factor receptor, ... | Authors: | Meier, C, Ceska, T. | Deposit date: | 2008-11-05 | Release date: | 2008-12-23 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Discovery of a novel series of quinoxalines as inhibitors of c-Met kinase. Bioorg.Med.Chem.Lett., 19, 2009
|
|