4CMO
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![BU of 4cmo by Molmil](/molmil-images/mine/4cmo) | Structure of the Human Anaplastic Lymphoma Kinase in Complex with the inhibitor 2-((1R)-1-((3-amino-6-(2-methoxypyridin-3-yl)pyrazin-2-yl) oxy)ethyl)-4-fluoro-N-methylbenzamide | Descriptor: | 2-[(1R)-1-{[3-amino-6-(2-methoxypyridin-3-yl)pyrazin-2-yl]oxy}ethyl]-4-fluoro-N-methylbenzamide, ALK TYROSINE KINASE RECEPTOR | Authors: | McTigue, M.A, Deng, Y.L, Liu, W, Brooun, A, Stewart, A.E. | Deposit date: | 2014-01-16 | Release date: | 2014-05-28 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.05 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
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4CMU
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![BU of 4cmu by Molmil](/molmil-images/mine/4cmu) | Structure of the Human Anaplastic Lymphoma Kinase in Complex with the inhibitor (10R)-7-amino-12-fluoro-1,3,10,16-tetramethyl-16,17-dihydro- 1H-8,4-(metheno)pyrazolo(4,3-h)(2,5,11)benzoxadiazacyclotetradecin-15(10H)-one | Descriptor: | (10R)-7-amino-12-fluoro-1,3,10,16-tetramethyl-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: | 2014-01-17 | Release date: | 2014-05-28 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.8 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
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4CTC
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![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
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4CTB
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![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
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4CLJ
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![BU of 4clj by Molmil](/molmil-images/mine/4clj) | Structure of L1196M Mutant Human Anaplastic Lymphoma Kinase in Complex with PF-06463922 ((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). | Descriptor: | (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, ALK TYROSINE KINASE RECEPTOR | Authors: | McTigue, M.A, Deng, Y.L, Liu, W, Brooun, A, Stewart, A.E. | Deposit date: | 2014-01-14 | Release date: | 2014-05-28 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.66 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
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4TUU
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![BU of 4tuu by Molmil](/molmil-images/mine/4tuu) | Isolated p110a subunit of PI3Ka provides a platform for structure-based drug design | Descriptor: | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Authors: | Chen, P, Deng, Y.-L, Bergqvist, S, Falk, M, Liu, W, Timofeevski, S. | Deposit date: | 2014-06-24 | Release date: | 2014-08-06 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.64 Å) | Cite: | Engineering of an isolated p110 alpha subunit of PI3K alpha permits crystallization and provides a platform for structure-based drug design. Protein Sci., 23, 2014
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2BBA
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![BU of 2bba by Molmil](/molmil-images/mine/2bba) | |
4TV3
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![BU of 4tv3 by Molmil](/molmil-images/mine/4tv3) | Isolated p110a subunit of PI3Ka provides a platform for structure-based drug design | Descriptor: | 2-amino-8-[trans-4-(2-hydroxyethoxy)cyclohexyl]-6-(6-methoxypyridin-3-yl)-4-methylpyrido[2,3-d]pyrimidin-7(8H)-one, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Authors: | Chen, P, Deng, Y.-L, Bergqvist, S, Falk, M, Liu, W, Timofeevski, S. | Deposit date: | 2014-06-25 | Release date: | 2014-08-06 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | Engineering of an isolated p110 alpha subunit of PI3K alpha permits crystallization and provides a platform for structure-based drug design. Protein Sci., 23, 2014
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4ASE
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![BU of 4ase by Molmil](/molmil-images/mine/4ase) | CRYSTAL STRUCTURE OF VEGFR2 (JUXTAMEMBRANE AND KINASE DOMAINS) IN COMPLEX WITH TIVOZANIB (AV-951) | Descriptor: | TIVOZANIB, VASCULAR ENDOTHELIAL GROWTH FACTOR RECEPTOR 2 | Authors: | McTigue, M, Deng, Y, Ryan, K, Brooun, A, Diehl, W, Stewart, A. | Deposit date: | 2012-04-30 | Release date: | 2012-09-26 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Molecular Conformations, Interactions, and Properties Associated with Drug Efficiency and Clinical Performance Among Vegfr Tk Inhibitors. Proc.Natl.Acad.Sci.USA, 109, 2012
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8F1D
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![BU of 8f1d by Molmil](/molmil-images/mine/8f1d) | Voltage-gated potassium channel Kv3.1 apo | Descriptor: | CHOLESTEROL, POTASSIUM ION, Potassium voltage-gated channel subfamily C member 1, ... | Authors: | Chen, Y, Ishchenko, A. | Deposit date: | 2022-11-04 | Release date: | 2023-10-25 | Method: | ELECTRON MICROSCOPY (2.94 Å) | Cite: | Identification and structural and biophysical characterization of a positive modulator of human Kv3.1 channels. Proc.Natl.Acad.Sci.USA, 120, 2023
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8F1C
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![BU of 8f1c by Molmil](/molmil-images/mine/8f1c) | Voltage-gated potassium channel Kv3.1 with novel positive modulator (9M)-9-{5-chloro-6-[(3,3-dimethyl-2,3-dihydro-1-benzofuran-4-yl)oxy]-4-methylpyridin-3-yl}-2-methyl-7,9-dihydro-8H-purin-8-one (compound 4) | Descriptor: | (2S)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate, (9M)-9-{5-chloro-6-[(3,3-dimethyl-2,3-dihydro-1-benzofuran-4-yl)oxy]-4-methylpyridin-3-yl}-2-methyl-7,9-dihydro-8H-purin-8-one, POTASSIUM ION, ... | Authors: | Chen, Y, Ishchenko, A. | Deposit date: | 2022-11-04 | Release date: | 2023-10-25 | Method: | ELECTRON MICROSCOPY (2.92 Å) | Cite: | Identification and structural and biophysical characterization of a positive modulator of human Kv3.1 channels. Proc.Natl.Acad.Sci.USA, 120, 2023
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8TXG
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![BU of 8txg by Molmil](/molmil-images/mine/8txg) | Crystal structure of KRAS G12D in complex with GDP and compound 8 | Descriptor: | (4M)-4-(6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}quinazolin-7-yl)-7-fluoro-1,3-benzothiazol-2-amine, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Chen, P, Irimia, A, Yang, Z. | Deposit date: | 2023-08-23 | Release date: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Structure-Based Design and Synthesis of Potent and Selective KRAS G12D Inhibitors. Acs Med.Chem.Lett., 14, 2023
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8TXH
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![BU of 8txh by Molmil](/molmil-images/mine/8txh) | Crystal structure of KRAS G12D in complex with GDP and compound 14 | Descriptor: | (4P)-2-amino-4-{4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}-6-(trifluoromethyl)quinazolin-7-yl}-7-fluoro-1-benzothiophene-3-carbonitrile, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Chen, P, Irimia, A, Yang, Z. | Deposit date: | 2023-08-23 | Release date: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Structure-Based Design and Synthesis of Potent and Selective KRAS G12D Inhibitors. Acs Med.Chem.Lett., 14, 2023
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8TXE
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![BU of 8txe by Molmil](/molmil-images/mine/8txe) | Crystal structure of KRAS G12D in complex with GDP and compound 5 | Descriptor: | (6M)-6-(6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}quinazolin-7-yl)-4-methyl-5-(trifluoromethyl)pyridin-2-amine, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Chen, P, Irimia, A, Yang, Z. | Deposit date: | 2023-08-23 | Release date: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Structure-Based Design and Synthesis of Potent and Selective KRAS G12D Inhibitors. Acs Med.Chem.Lett., 14, 2023
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6XDS
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![BU of 6xds by Molmil](/molmil-images/mine/6xds) | |
3OE0
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![BU of 3oe0 by Molmil](/molmil-images/mine/3oe0) | Crystal structure of the CXCR4 chemokine receptor in complex with a cyclic peptide antagonist CVX15 | Descriptor: | C-X-C chemokine receptor type 4, Lysozyme Chimera, Polyphemusin analog, ... | Authors: | Wu, B, Mol, C.D, Han, G.W, Katritch, V, Chien, E.Y.T, Liu, W, Cherezov, V, Stevens, R.C, Accelerated Technologies Center for Gene to 3D Structure (ATCG3D), GPCR Network (GPCR) | Deposit date: | 2010-08-12 | Release date: | 2010-10-27 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Structures of the CXCR4 chemokine GPCR with small-molecule and cyclic peptide antagonists. Science, 330, 2010
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3ODU
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![BU of 3odu by Molmil](/molmil-images/mine/3odu) | The 2.5 A structure of the CXCR4 chemokine receptor in complex with small molecule antagonist IT1t | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (6,6-dimethyl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)methyl N,N'-dicyclohexylimidothiocarbamate, C-X-C chemokine receptor type 4, ... | Authors: | Wu, B, Mol, C.D, Han, G.W, Katritch, V, Chien, E.Y.T, Liu, W, Cherezov, V, Stevens, R.C, Accelerated Technologies Center for Gene to 3D Structure (ATCG3D), GPCR Network (GPCR) | Deposit date: | 2010-08-11 | Release date: | 2010-10-27 | Last modified: | 2021-10-06 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structures of the CXCR4 chemokine GPCR with small-molecule and cyclic peptide antagonists. Science, 330, 2010
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3OE6
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![BU of 3oe6 by Molmil](/molmil-images/mine/3oe6) | Crystal structure of the CXCR4 chemokine receptor in complex with a small molecule antagonist IT1t in I222 spacegroup | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (6,6-dimethyl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)methyl N,N'-dicyclohexylimidothiocarbamate, C-X-C chemokine receptor type 4, ... | Authors: | Wu, B, Mol, C.D, Han, G.W, Katritch, V, Chien, E.Y.T, Liu, W, Cherezov, V, Stevens, R.C, Accelerated Technologies Center for Gene to 3D Structure (ATCG3D), GPCR Network (GPCR) | Deposit date: | 2010-08-12 | Release date: | 2010-10-27 | Last modified: | 2021-10-06 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Structures of the CXCR4 chemokine GPCR with small-molecule and cyclic peptide antagonists. Science, 330, 2010
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3OE8
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![BU of 3oe8 by Molmil](/molmil-images/mine/3oe8) | Crystal structure of the CXCR4 chemokine receptor in complex with a small molecule antagonist IT1t in P1 spacegroup | Descriptor: | (6,6-dimethyl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)methyl N,N'-dicyclohexylimidothiocarbamate, C-X-C chemokine receptor type 4, Lysozyme Chimera | Authors: | Wu, B, Mol, C.D, Han, G.W, Katritch, V, Chien, E.Y.T, Liu, W, Cherezov, V, Stevens, R.C, Accelerated Technologies Center for Gene to 3D Structure (ATCG3D), GPCR Network (GPCR) | Deposit date: | 2010-08-12 | Release date: | 2010-10-27 | Last modified: | 2021-10-06 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Structures of the CXCR4 chemokine GPCR with small-molecule and cyclic peptide antagonists. Science, 330, 2010
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3OE9
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![BU of 3oe9 by Molmil](/molmil-images/mine/3oe9) | Crystal structure of the chemokine CXCR4 receptor in complex with a small molecule antagonist IT1t in P1 spacegroup | Descriptor: | (6,6-dimethyl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)methyl N,N'-dicyclohexylimidothiocarbamate, C-X-C chemokine receptor type 4, Lysozyme Chimera | Authors: | Wu, B, Mol, C.D, Han, G.W, Katritch, V, Chien, E.Y.T, Liu, W, Cherezov, V, Stevens, R.C, Accelerated Technologies Center for Gene to 3D Structure (ATCG3D), GPCR Network (GPCR) | Deposit date: | 2010-08-12 | Release date: | 2010-10-27 | Last modified: | 2021-10-06 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Structures of the CXCR4 chemokine GPCR with small-molecule and cyclic peptide antagonists. Science, 330, 2010
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2XP2
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![BU of 2xp2 by Molmil](/molmil-images/mine/2xp2) | Structure of the Human Anaplastic Lymphoma Kinase in Complex with Crizotinib (PF-02341066) | Descriptor: | 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine, TYROSINE-PROTEIN KINASE RECEPTOR | Authors: | McTigue, M, Deng, Y, Liu, W, Brooun, A, Timofeevski, S, Marrone, T, Cui, J.J. | Deposit date: | 2010-08-24 | Release date: | 2010-09-15 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structure Based Drug Design of Crizotinib (Pf-02341066), a Potent and Selective Dual Inhibitor of Mesenchymal-Epithelial Transition Factor (C-met) Kinase and Anaplastic Lymphoma Kinase (Alk). J.Med.Chem, 54, 2011
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4AGD
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![BU of 4agd by Molmil](/molmil-images/mine/4agd) | CRYSTAL STRUCTURE OF VEGFR2 (JUXTAMEMBRANE AND KINASE DOMAINS) IN COMPLEX WITH SUNITINIB (SU11248) (N-2-diethylaminoethyl)-5-((Z)-(5- fluoro-2-oxo-1H-indol-3-ylidene)methyl)-2,4-dimethyl-1H-pyrrole-3- carboxamide) | Descriptor: | N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbo xamide, VASCULAR ENDOTHELIAL GROWTH FACTOR RECEPTOR 2 | Authors: | McTigue, M, Deng, Y, Ryan, K, Brooun, A, Diehl, W, Stewart, A. | Deposit date: | 2012-01-26 | Release date: | 2012-09-26 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.81 Å) | Cite: | Molecular Conformations, Interactions, and Properties Associated with Drug Efficiency and Clinical Performance Among Vegfr Tk Inhibitors. Proc.Natl.Acad.Sci.USA, 109, 2012
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4ASD
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![BU of 4asd by Molmil](/molmil-images/mine/4asd) | Crystal Structure of VEGFR2 (Juxtamembrane and Kinase Domains) in Complex with SORAFENIB (BAY 43-9006) | Descriptor: | 4-{4-[({[4-CHLORO-3-(TRIFLUOROMETHYL)PHENYL]AMINO}CARBONYL)AMINO]PHENOXY}-N-METHYLPYRIDINE-2-CARBOXAMIDE, VASCULAR ENDOTHELIAL GROWTH FACTOR RECEPTOR 2 | Authors: | McTigue, M, Deng, Y, Ryan, K, Brooun, A, Diehl, W, Stewart, A. | Deposit date: | 2012-04-30 | Release date: | 2012-09-26 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | Molecular Conformations, Interactions, and Properties Associated with Drug Efficiency and Clinical Performance Among Vegfr Tk Inhibitors. Proc.Natl.Acad.Sci.USA, 109, 2012
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4AGC
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![BU of 4agc by Molmil](/molmil-images/mine/4agc) | CRYSTAL STRUCTURE OF VEGFR2 (JUXTAMEMBRANE AND KINASE DOMAINS) IN COMPLEX WITH AXITINIB (AG-013736) (N-Methyl-2-(3-((E)-2-pyridin-2-yl- vinyl)-1H-indazol-6-ylsulfanyl)-benzamide) | Descriptor: | AXITINIB, VASCULAR ENDOTHELIAL GROWTH FACTOR RECEPTOR 2 | Authors: | Mctigue, M, Deng, Y, Ryan, K, Brooun, A, Diehl, W, Kania, R.S. | Deposit date: | 2012-01-26 | Release date: | 2012-09-26 | Last modified: | 2024-08-07 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Molecular Conformations, Interactions, and Properties Associated with Drug Efficiency and Clinical Performance Among Vegfr Tk Inhibitors. Proc.Natl.Acad.Sci.USA, 109, 2012
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