6DI5
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![BU of 6di5 by Molmil](/molmil-images/mine/6di5) | CRYSTAL STRUCTURE OF BTK IN COMPLEX WITH COVALENT INHIBITOR | Descriptor: | 2-(4-phenoxyphenoxy)-6-[(1S,4S)-5-propanoyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carboxamide, DIMETHYL SULFOXIDE, Tyrosine-protein kinase BTK | Authors: | Gardberg, A. | Deposit date: | 2018-05-22 | Release date: | 2018-09-05 | Method: | X-RAY DIFFRACTION (1.42 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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6DI0
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![BU of 6di0 by Molmil](/molmil-images/mine/6di0) | CRYSTAL STRUCTURE OF BTK IN COMPLEX WITH FRAGMENT LIGAND | Descriptor: | 6-(cyclohexylamino)pyridine-3-carboxamide, Tyrosine-protein kinase BTK | Authors: | MOCHALKIN, I. | Deposit date: | 2018-05-22 | Release date: | 2018-10-17 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.3 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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7KXL
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![BU of 7kxl by Molmil](/molmil-images/mine/7kxl) | BTK1 SOAKED WITH COMPOUND 5, Y551 IS SEQUESTERED | Descriptor: | 3-tert-butyl-N-({2-fluoro-4-[2-(1-methyl-1H-pyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl}methyl)-1,2,4-oxadiazole-5-carboxamide, DIMETHYL SULFOXIDE, Tyrosine-protein kinase BTK | Authors: | Gardberg, A. | Deposit date: | 2020-12-04 | Release date: | 2021-05-19 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | Discovery of potent and selective reversible Bruton's tyrosine kinase inhibitors. Bioorg.Med.Chem., 40, 2021
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7KXO
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![BU of 7kxo by Molmil](/molmil-images/mine/7kxo) | BTK1 SOAKED WITH COMPOUND 24 | Descriptor: | 3-tert-butyl-N-[(1R)-6-{2-[5-methyl-1-(oxan-4-yl)-1H-pyrazol-4-yl]-3H-imidazo[4,5-b]pyridin-7-yl}-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,4-oxadiazole-5-carboxamide, DIMETHYL SULFOXIDE, Isoform BTK-C of Tyrosine-protein kinase BTK | Authors: | Viacava Follis, A. | Deposit date: | 2020-12-04 | Release date: | 2021-05-19 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Discovery of potent and selective reversible Bruton's tyrosine kinase inhibitors. Bioorg.Med.Chem., 40, 2021
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7KXN
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![BU of 7kxn by Molmil](/molmil-images/mine/7kxn) | BTK1 SOAKED WITH COMPOUND 26 | Descriptor: | 3-tert-butyl-N-[(1S)-6-{2-[5-methyl-1-(propan-2-yl)-1H-pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl}-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,4-oxadiazole-5-carboxamide, DIMETHYL SULFOXIDE, Isoform BTK-C of Tyrosine-protein kinase BTK | Authors: | Viacava Follis, A. | Deposit date: | 2020-12-04 | Release date: | 2021-05-19 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.34 Å) | Cite: | Discovery of potent and selective reversible Bruton's tyrosine kinase inhibitors. Bioorg.Med.Chem., 40, 2021
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7KXP
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![BU of 7kxp by Molmil](/molmil-images/mine/7kxp) | BTK1 SOAKED WITH COMPOUND 25 | Descriptor: | 3-tert-butyl-N-[(1S)-6-{2-[3-methyl-1-(oxan-4-yl)-1H-pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl}-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,4-oxadiazole-5-carboxamide, DIMETHYL SULFOXIDE, Tyrosine-protein kinase BTK | Authors: | Viacava Follis, A. | Deposit date: | 2020-12-04 | Release date: | 2021-05-19 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Discovery of potent and selective reversible Bruton's tyrosine kinase inhibitors. Bioorg.Med.Chem., 40, 2021
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7KXQ
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![BU of 7kxq by Molmil](/molmil-images/mine/7kxq) | BTK1 SOAKED WITH COMPOUND 30 | Descriptor: | 3-tert-butyl-N-[(5R)-2-{2-[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]-3H-imidazo[4,5-b]pyridin-7-yl}-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide, DIMETHYL SULFOXIDE, Isoform BTK-C of Tyrosine-protein kinase BTK | Authors: | Viacava Follis, A. | Deposit date: | 2020-12-04 | Release date: | 2021-05-19 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.38 Å) | Cite: | Discovery of potent and selective reversible Bruton's tyrosine kinase inhibitors. Bioorg.Med.Chem., 40, 2021
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7KXM
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![BU of 7kxm by Molmil](/molmil-images/mine/7kxm) | BTK1 SOAKED WITH COMPOUND 5, Y551 IS SEQUESTERED | Descriptor: | 4-tert-butyl-N-(2-methyl-3-{2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl}phenyl)benzamide, Tyrosine-protein kinase BTK | Authors: | Gardberg, A. | Deposit date: | 2020-12-04 | Release date: | 2021-05-19 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.33 Å) | Cite: | Discovery of potent and selective reversible Bruton's tyrosine kinase inhibitors. Bioorg.Med.Chem., 40, 2021
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5P9L
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![BU of 5p9l by Molmil](/molmil-images/mine/5p9l) | BTK1 IN COMPLEX WITH CC 292 | Descriptor: | Tyrosine-protein kinase BTK, ~{N}-[3-[[5-fluoranyl-2-[[4-(2-methoxyethoxy)phenyl]amino]pyrimidin-4-yl]amino]phenyl]propanamide | Authors: | Gardberg, A.S. | Deposit date: | 2016-09-20 | Release date: | 2017-05-24 | Last modified: | 2021-11-17 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Ability of Bruton's Tyrosine Kinase Inhibitors to Sequester Y551 and Prevent Phosphorylation Determines Potency for Inhibition of Fc Receptor but not B-Cell Receptor Signaling. Mol. Pharmacol., 91, 2017
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5P9I
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![BU of 5p9i by Molmil](/molmil-images/mine/5p9i) | BTK1 SOAKED WITH IBRUTINIB-Rev | Descriptor: | 1-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}prop-2-en-1-one, DIMETHYL SULFOXIDE, Tyrosine-protein kinase BTK | Authors: | Gardberg, A.S. | Deposit date: | 2016-09-20 | Release date: | 2017-05-24 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.11 Å) | Cite: | Ability of Bruton's Tyrosine Kinase Inhibitors to Sequester Y551 and Prevent Phosphorylation Determines Potency for Inhibition of Fc Receptor but not B-Cell Receptor Signaling. Mol. Pharmacol., 91, 2017
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5P9K
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![BU of 5p9k by Molmil](/molmil-images/mine/5p9k) | CRYSTAL STRUCTURE OF BTK with CNX 774 | Descriptor: | 4-[4-[[5-fluoranyl-4-[[3-(propanoylamino)phenyl]amino]pyrimidin-2-yl]amino]phenoxy]-~{N}-methyl-pyridine-2-carboxamide, Tyrosine-protein kinase BTK | Authors: | Gardberg, A.S. | Deposit date: | 2016-09-20 | Release date: | 2017-05-24 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.28 Å) | Cite: | Ability of Bruton's Tyrosine Kinase Inhibitors to Sequester Y551 and Prevent Phosphorylation Determines Potency for Inhibition of Fc Receptor but not B-Cell Receptor Signaling. Mol. Pharmacol., 91, 2017
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5P9F
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![BU of 5p9f by Molmil](/molmil-images/mine/5p9f) | BTK IN COMPLEX WITH GDC-0834 | Descriptor: | 1,2-ETHANEDIOL, GLYCEROL, N-{3-[6-({4-[(2R)-1,4-dimethyl-3-oxopiperazin-2-yl]phenyl}amino)-4-methyl-5-oxo-4,5-dihydropyrazin-2-yl]-2-methylphenyl }-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide, ... | Authors: | Gardberg, A.S. | Deposit date: | 2016-09-20 | Release date: | 2017-05-24 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.71 Å) | Cite: | Ability of Bruton's Tyrosine Kinase Inhibitors to Sequester Y551 and Prevent Phosphorylation Determines Potency for Inhibition of Fc Receptor but not B-Cell Receptor Signaling. Mol. Pharmacol., 91, 2017
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5P9G
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![BU of 5p9g by Molmil](/molmil-images/mine/5p9g) | Structure of BTK with RN486 | Descriptor: | 6-cyclopropyl-8-fluoranyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)pyridin-2-yl]amino]-6-oxidanylidene-pyridin-3-yl]phenyl]isoquinolin-1-one, Tyrosine-protein kinase BTK | Authors: | Gardberg, A.S. | Deposit date: | 2016-09-20 | Release date: | 2017-05-24 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Ability of Bruton's Tyrosine Kinase Inhibitors to Sequester Y551 and Prevent Phosphorylation Determines Potency for Inhibition of Fc Receptor but not B-Cell Receptor Signaling. Mol. Pharmacol., 91, 2017
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5P9H
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![BU of 5p9h by Molmil](/molmil-images/mine/5p9h) | BTK1 COCRYSTALLIZED WITH RN983 | Descriptor: | 6-~{tert}-butyl-8-fluoranyl-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)pyridin-2-yl]amino]-6-oxidanylidene-pyridazin-3-yl]pyridin-2-yl]phthalazin-1-one, Tyrosine-protein kinase BTK | Authors: | Gardberg, A.S. | Deposit date: | 2016-09-20 | Release date: | 2017-05-24 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Ability of Bruton's Tyrosine Kinase Inhibitors to Sequester Y551 and Prevent Phosphorylation Determines Potency for Inhibition of Fc Receptor but not B-Cell Receptor Signaling. Mol. Pharmacol., 91, 2017
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5P9J
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![BU of 5p9j by Molmil](/molmil-images/mine/5p9j) | BTK1 COCRYSTALLIZED WITH IBRUTINIB | Descriptor: | 1-[(3~{R})-3-[4-azanyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one, Tyrosine-protein kinase BTK | Authors: | Gardberg, A.S. | Deposit date: | 2016-09-20 | Release date: | 2017-05-24 | Last modified: | 2021-11-17 | Method: | X-RAY DIFFRACTION (1.08 Å) | Cite: | Ability of Bruton's Tyrosine Kinase Inhibitors to Sequester Y551 and Prevent Phosphorylation Determines Potency for Inhibition of Fc Receptor but not B-Cell Receptor Signaling. Mol. Pharmacol., 91, 2017
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5P9M
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![BU of 5p9m by Molmil](/molmil-images/mine/5p9m) | BTK1 BINDS COVALENTLY TO HY-15771 ONO-4059 | Descriptor: | 6-azanyl-9-[(3~{R})-1-[(~{E})-but-2-enoyl]pyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one, DIMETHYL SULFOXIDE, Tyrosine-protein kinase BTK | Authors: | Gardberg, A.S. | Deposit date: | 2016-09-20 | Release date: | 2017-05-24 | Last modified: | 2021-11-17 | Method: | X-RAY DIFFRACTION (1.41 Å) | Cite: | Ability of Bruton's Tyrosine Kinase Inhibitors to Sequester Y551 and Prevent Phosphorylation Determines Potency for Inhibition of Fc Receptor but not B-Cell Receptor Signaling. Mol. Pharmacol., 91, 2017
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6MVQ
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![BU of 6mvq by Molmil](/molmil-images/mine/6mvq) | HCV NS5B 1b N316 bound to Compound 31 | Descriptor: | (4-{1-[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-1H-1,2,4-triazol-5-yl}-2-fluorophenyl)boronic acid, HCV Polymerase | Authors: | Williams, S.P, Kahler, K, Price, D.J, Peat, A.J. | Deposit date: | 2018-10-26 | Release date: | 2019-09-04 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.14 Å) | Cite: | Design of N-Benzoxaborole Benzofuran GSK8175-Optimization of Human Pharmacokinetics Inspired by Metabolites of a Failed Clinical HCV Inhibitor. J.Med.Chem., 62, 2019
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5DBL
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![BU of 5dbl by Molmil](/molmil-images/mine/5dbl) | |
3OCP
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![BU of 3ocp by Molmil](/molmil-images/mine/3ocp) | Crystal structure of cAMP bound cGMP-dependent protein kinase(92-227) | Descriptor: | ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE, PRKG1 protein | Authors: | Kim, J.J, Huang, G, Kwon, T.K, Zwart, P, Headd, J, Kim, C. | Deposit date: | 2010-08-10 | Release date: | 2011-05-11 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.49 Å) | Cite: | Co-Crystal Structures of PKG Ibeta (92-227) with cGMP and cAMP Reveal the Molecular Details of Cyclic-Nucleotide Binding Plos One, 6, 2011
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3OGJ
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![BU of 3ogj by Molmil](/molmil-images/mine/3ogj) | Crystal structure of partial apo (92-227) of cGMP-dependent protein kinase | Descriptor: | ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE, PHOSPHATE ION, PRKG1 protein | Authors: | Kim, J.J, Huang, G, Kwon, T.K, Zwart, P, Headd, J, Kim, C. | Deposit date: | 2010-08-16 | Release date: | 2011-05-11 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.751 Å) | Cite: | Co-Crystal Structures of PKG Ibeta (92-227) with cGMP and cAMP Reveal the Molecular Details of Cyclic-Nucleotide Binding Plos One, 6, 2011
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3OD0
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![BU of 3od0 by Molmil](/molmil-images/mine/3od0) | Crystal structure of cGMP bound cGMP-dependent protein kinase(92-227) | Descriptor: | CYCLIC GUANOSINE MONOPHOSPHATE, PRKG1 protein | Authors: | Kim, J.J, Huang, G, Kwon, T.K, Zwart, P, Headd, J, Kim, C. | Deposit date: | 2010-08-10 | Release date: | 2011-05-11 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Co-Crystal Structures of PKG Ibeta (92-227) with cGMP and cAMP Reveal the Molecular Details of Cyclic-Nucleotide Binding Plos One, 6, 2011
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4KHR
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![BU of 4khr by Molmil](/molmil-images/mine/4khr) | HCV NS5B GT1A C316Y with GSK5852 | Descriptor: | NS5B RNA-dependent RNA polymerase, SULFATE ION, [4-({[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl](methylsulfonyl)amino}methyl)-2-fluorophenyl]boronic acid | Authors: | Williams, S.P, Kahler, K.M, Shotwell, J.B. | Deposit date: | 2013-05-01 | Release date: | 2013-05-29 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Discovery of a Potent Boronic Acid Derived Inhibitor of the HCV RNA-Dependent RNA Polymerase. J.Med.Chem., 57, 2014
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4KAI
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![BU of 4kai by Molmil](/molmil-images/mine/4kai) | HCV NS5B GT1B N316 with GSK5852A | Descriptor: | HCV Polymerase, [4-({[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl](methylsulfonyl)amino}methyl)-2-fluorophenyl]boronic acid | Authors: | Williams, S.P, Kahler, K.M, Shotwell, J.B. | Deposit date: | 2013-04-22 | Release date: | 2013-05-08 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Discovery of a Potent Boronic Acid Derived Inhibitor of the HCV RNA-Dependent RNA Polymerase. J.Med.Chem., 57, 2014
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4KE5
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![BU of 4ke5 by Molmil](/molmil-images/mine/4ke5) | HCV NS5B GT1B N316Y with GSK5852 | Descriptor: | HCV Polymerase, [4-({[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl](methylsulfonyl)amino}methyl)-2-fluorophenyl]boronic acid | Authors: | Williams, S.P, Kahler, K.M, Shotwell, J.B. | Deposit date: | 2013-04-25 | Release date: | 2013-05-15 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.11 Å) | Cite: | Discovery of a Potent Boronic Acid Derived Inhibitor of the HCV RNA-Dependent RNA Polymerase. J.Med.Chem., 57, 2014
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4KHM
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![BU of 4khm by Molmil](/molmil-images/mine/4khm) | HCV NS5B GT1A with GSK5852 | Descriptor: | HCV Polymerase, SULFATE ION, [4-({[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl](methylsulfonyl)amino}methyl)-2-fluorophenyl]boronic acid | Authors: | Williams, S.P, Kahler, K.M, Shotwell, J.B. | Deposit date: | 2013-04-30 | Release date: | 2013-05-15 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Discovery of a Potent Boronic Acid Derived Inhibitor of the HCV RNA-Dependent RNA Polymerase. J.Med.Chem., 57, 2014
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