6N9P | |
6E4F | | CRYSTAL STRUCTURE OF ARQ 531 IN COMPLEX WITH THE KINASE DOMAIN OF BTK | | Descriptor: | Tyrosine-protein kinase BTK, 1,5-anhydro-2-{[5-(2-chloro-4-phenoxybenzene-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}-2,3,4-trideoxy-D-erythro-hexitol, IMIDAZOLE, ... | | Authors: | Eathiraj, S. | | Deposit date: | 2018-07-17 | | Release date: | 2018-09-05 | | Last modified: | 2018-10-10 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | The BTK Inhibitor ARQ 531 Targets Ibrutinib-Resistant CLL and Richter Transformation.
Cancer Discov, 8, 2018
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5ZZ4 | | CRYSTAL STRUCTURE OF BRUTON'S TYROSINE KINASE IN COMPLEX WITH INHIBITOR 2E | | Descriptor: | Tyrosine-protein kinase BTK, N-[3-(4-amino-6-{[4-(morpholine-4-carbonyl)phenyl]amino}-1,3,5-triazin-2-yl)-2-methylphenyl]-4-tert-butylbenzamide | | Authors: | Kawahata, W., Asami, T., Irie, T., Kiyoi, T., Taniguchi, H., Asamitsu, Y., Inoue, T., Miyake, T., Sawa, M. | | Deposit date: | 2018-05-30 | | Release date: | 2018-09-26 | | Last modified: | 2018-11-28 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Design and Synthesis of Novel Amino-triazine Analogues as Selective Bruton's Tyrosine Kinase Inhibitors for Treatment of Rheumatoid Arthritis.
J. Med. Chem., 61, 2018
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6DI9 | | CRYSTAL STRUCTURE OF BTK IN COMPLEX WITH COVALENT INHIBITOR | | Descriptor: | Tyrosine-protein kinase BTK, 6-[(3S)-3-(acryloylamino)pyrrolidin-1-yl]-2-{[4-(tert-butylcarbamoyl)phenyl]amino}pyridine-3-carboxamide, DIMETHYL SULFOXIDE | | 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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6DI0 | | CRYSTAL STRUCTURE OF BTK IN COMPLEX WITH FRAGMENT LIGAND | | Descriptor: | Tyrosine-protein kinase BTK, 6-(cyclohexylamino)pyridine-3-carboxamide | | Authors: | MOCHALKIN, I. | | Deposit date: | 2018-05-22 | | Release date: | 2018-10-17 | | Last modified: | 2018-10-24 | | 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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6DI1 | | CRYSTAL STRUCTURE OF BTK IN COMPLEX WITH COVALENT FRAGMENT LIGAND | | Descriptor: | Tyrosine-protein kinase BTK, 4-amino-2-[(3S)-3-(propanoylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide | | 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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6DI3 | | CRYSTAL STRUCTURE OF BTK IN COMPLEX WITH FRAGMENT LIGAND | | Descriptor: | Tyrosine-protein kinase BTK, 6-[(3S)-3-(acryloylamino)pyrrolidin-1-yl]-2-(4-phenoxyphenoxy)pyridine-3-carboxamide | | Authors: | GARDBERG, A. | | Deposit date: | 2018-05-22 | | Release date: | 2018-09-05 | | 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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6DI5 | | CRYSTAL STRUCTURE OF BTK IN COMPLEX WITH COVALENT INHIBITOR | | Descriptor: | Tyrosine-protein kinase BTK, 2-(4-phenoxyphenoxy)-6-[(1S,4S)-5-propanoyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carboxamide, DIMETHYL SULFOXIDE | | 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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6BLN | | BTK COMPLEX WITH COMPOUND 13 | | Descriptor: | Tyrosine-protein kinase BTK, SULFATE ION, N-(3-{5-[(1,5-dimethyl-1H-pyrazol-3-yl)amino]-6-oxo-1,6-dihydropyridazin-3-yl}-2,6-difluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide, ... | | Authors: | Kiefer, J.R., Eigenbrot, C., Yu, C.L. | | Deposit date: | 2017-11-10 | | Release date: | 2018-11-07 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Water Molecules in Protein-Ligand Interfaces. Evaluation of Software Tools and SAR Comparison
To Be Published
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6BKW | | BTK COMPLEX WITH COMPOUND 12 | | Descriptor: | Tyrosine-protein kinase BTK, SULFATE ION, N-(3-{5-[(1,5-dimethyl-1H-pyrazol-3-yl)amino]-1-methyl-6-oxo-1,6-dihydropyridazin-3-yl}-2,6-difluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide, ... | | Authors: | Kiefer, J.R., Eigenbrot, C., Yu, C.L. | | Deposit date: | 2017-11-09 | | Release date: | 2018-11-07 | | Method: | X-RAY DIFFRACTION (1.499 Å) | | Cite: | Water Molecules in Protein-Ligand Interfaces. Evaluation of Software Tools and SAR Comparison
To Be Published
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6BKE | | BTK COMPLEX WITH COMPOUND 10 | | Descriptor: | Tyrosine-protein kinase BTK, SULFATE ION, N-[2-(2-hydroxyethyl)-3-{5-[(5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1,6-dihydropyridazin-3-yl}phenyl]-1-benzothiophene-2-carboxamide | | Authors: | Kiefer, J.R., Eigenbrot, C., Yu, C.L., Wang, G.X. | | Deposit date: | 2017-11-08 | | Release date: | 2018-11-07 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Water Molecules in Protein-Ligand Interfaces. Evaluation of Software Tools and SAR Comparison
To Be Published
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6BKH | | BTK COMPLEX WITH COMPOUND 11 | | Descriptor: | Tyrosine-protein kinase BTK, SULFATE ION, N-[2-(hydroxymethyl)-3-{5-[(5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1,6-dihydropyridazin-3-yl}phenyl]-1-benzothiophene-2-carboxamide | | Authors: | Kiefer, J.R., Eigenbrot, C., Yu, C.L. | | Deposit date: | 2017-11-08 | | Release date: | 2018-11-07 | | Method: | X-RAY DIFFRACTION (1.792 Å) | | Cite: | Water Molecules in Protein-Ligand Interfaces. Evaluation of Software Tools and SAR Comparison
To Be Published
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6BIK | | BTK COMPLEX WITH COMPOUND 7 | | Descriptor: | Tyrosine-protein kinase BTK, SULFATE ION, 4-tert-butyl-N-[2-(hydroxymethyl)-3-(1-methyl-5-{[5-(morpholine-4-carbonyl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridazin-3-yl)phenyl]benzamide, ... | | Authors: | Kiefer, J.R., Eigenbrot, C., Yu, C.L. | | Deposit date: | 2017-11-02 | | Release date: | 2018-11-07 | | Method: | X-RAY DIFFRACTION (1.901 Å) | | Cite: | Water Molecules in Protein-Ligand Interfaces. Evaluation of Software Tools and SAR Comparison
To Be Published
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6EP9 | |
6AUA | |
6AUB | |
5XYZ | | THE STRUCTURE OF HUMAN BTK KINASE DOMAIN IN COMPLEX WITH A COVALENT INHIBITOR | | Descriptor: | Tyrosine-protein kinase BTK, N-[3-(5-{[(2-chloro-6-fluorophenyl)methyl]amino}-1H-1,2,4-triazol-3-yl)phenyl]propanamide | | Authors: | Wang, Y.L., Sun, Y.Z., Cao, R., Liu, D., Xie, Y.T., Li, L., Qi, X.B., Huang, N. | | Deposit date: | 2017-07-11 | | Release date: | 2018-05-23 | | Method: | X-RAY DIFFRACTION (2.64 Å) | | Cite: | In Silico Identification of a Novel Hinge-Binding Scaffold for Kinase Inhibitor Discovery.
J. Med. Chem., 60, 2017
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5VGO | | BRUTON'S TYROSINE KINASE (BTK) WITH COMPOUND G-744 | | Descriptor: | Tyrosine-protein kinase BTK, SULFATE ION, GLYCEROL, ... | | Authors: | Yu, C., Eigenbrot, C. | | Deposit date: | 2017-04-11 | | Release date: | 2017-07-05 | | Method: | X-RAY DIFFRACTION (1.621 Å) | | Cite: | Discovery of Potent and Selective Tricyclic Inhibitors of Bruton's Tyrosine Kinase with Improved Druglike Properties.
ACS Med Chem Lett, 8, 2017
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5VFI | | BRUTON'S TYROSINE KINASE (BTK) WITH GDC-0853 | | Descriptor: | Tyrosine-protein kinase BTK, 2-[3'-(hydroxymethyl)-1-methyl-5-({5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyridin-2-yl}amino)-6-oxo[1,6-dihydro[3,4'-bipyridine]]-2'-yl]-7,7-dimethyl-3,4,7,8-tetrahydro-2H-cyclopenta[4,5]pyrrolo[1,2-a]pyrazin-1(6H)-one, 1,2-ETHANEDIOL, ... | | Authors: | Steinbacher, S., Eigenbrot, C. | | Deposit date: | 2017-04-07 | | Release date: | 2018-02-28 | | Last modified: | 2018-04-04 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Discovery of GDC-0853: A Potent, Selective, and Noncovalent Bruton's Tyrosine Kinase Inhibitor in Early Clinical Development.
J. Med. Chem., 61, 2018
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5U9D | | DISCOVERY OF A POTENT BTK INHIBITOR WITH A NOVEL BINDING MODE USING PARALLEL SELECTIONS WITH A DNA-ENCODED CHEMICAL LIBRARY | | Descriptor: | Tyrosine-protein kinase BTK, (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, ... | | 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: | 2017-05-10 | | 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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5P9F | | BTK IN COMPLEX WITH GDC-0834 | | Descriptor: | Tyrosine-protein kinase BTK, 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, 1,2-ETHANEDIOL, ... | | Authors: | Gardberg, A.S. | | Deposit date: | 2016-09-20 | | Release date: | 2017-05-24 | | Last modified: | 2018-02-21 | | 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 | | STRUCTURE OF BTK WITH RN486 | | Descriptor: | Tyrosine-protein kinase BTK, 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 | | Authors: | Gardberg, A.S. | | Deposit date: | 2016-09-20 | | Release date: | 2017-05-24 | | Last modified: | 2018-02-21 | | 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 | | BTK1 COCRYSTALLIZED WITH RN983 | | Descriptor: | Tyrosine-protein kinase BTK, 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 | | Authors: | Gardberg, A.S. | | Deposit date: | 2016-09-20 | | Release date: | 2017-05-24 | | Last modified: | 2018-02-21 | | 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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5P9I | | BTK1 SOAKED WITH IBRUTINIB-REV | | Descriptor: | Tyrosine-protein kinase BTK, 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 | | Authors: | Gardberg, A.S. | | Deposit date: | 2016-09-20 | | Release date: | 2017-05-24 | | Last modified: | 2018-02-21 | | 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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5P9J | | BTK1 COCRYSTALLIZED WITH IBRUTINIB | | Descriptor: | Tyrosine-protein kinase BTK, 1-[(3~{R})-3-[4-azanyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one | | Authors: | Gardberg, A.S. | | Deposit date: | 2016-09-20 | | Release date: | 2017-05-24 | | Last modified: | 2018-02-21 | | 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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