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5P9H
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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
5P9I
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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
5P9J
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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
5P9K
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CRYSTAL STRUCTURE OF BTK WITH CNX 774
Descriptor:Tyrosine-protein kinase BTK, 4-[4-[[5-fluoranyl-4-[[3-(propanoylamino)phenyl]amino]pyrimidin-2-yl]amino]phenoxy]-~{N}-methyl-pyridine-2-carboxamide
Authors:Gardberg, A.S.
Deposit date:2016-09-20
Release date:2017-05-24
Last modified:2018-02-21
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
5P9L
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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:2018-02-21
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
5P9M
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BTK1 BINDS COVALENTLY TO HY-15771 ONO-4059
Descriptor:Tyrosine-protein kinase BTK, 6-azanyl-9-[(3~{R})-1-[(~{E})-but-2-enoyl]pyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-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 (1.41 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
5J87
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DISCOVERY OF N-(3-(5-((3-ACRYLAMIDO-4-(MORPHOLINE-4-CARBONYL)PHENYL)AMINO)-1-METHYL-6-OXO-1,6-DIHYDROPYRIDIN-3-YL)-2-METHYLPHENYL)-4-(TERT-BUTYL)BENZAMIDE (CHMFL-BTK-01) AS A HIGHLY SELECTIVE IRREVERSIBLE BTK KINASE INHIBITOR
Descriptor:Tyrosine-protein kinase BTK, N-[3-(5-{[3-(acryloylamino)-4-(morpholine-4-carbonyl)phenyl]amino}-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-2-methylphenyl]-4-tert-butylbenzamide
Authors:Yun, C.H., Zhang, S.
Deposit date:2016-04-07
Release date:2017-04-19
Last modified:2017-10-04
Method:X-RAY DIFFRACTION (1.59 Å)
Cite:Discovery of N-(3-(5-((3-acrylamido-4-(morpholine-4-carbonyl)phenyl)amino)-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-2-methylphenyl)-4-(tert-butyl)benzamide (CHMFL-BTK-01) as a highly selective irreversible Bruton's tyrosine kinase (BTK) inhibitor.
Eur J Med Chem, 131, 2017
5T18
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CRYSTAL STRUCTURE OF BRUTON AGAMMABULINEMIA TYROSINE KINASE COMPLEXED WITH BMS-986142 AKA (2S)-6-FLUORO-5-[3-(8-FLUORO-1-METHYL-2,4-DIOXO-1,2,3,4-TETRAHYDROQUINAZOLIN-3-YL)-2-METHYLPHENYL]-2-(2-HYDROXYPROPAN-2-YL)-2,3,4,9-TETRAHYDRO-1H-CARBAZOLE-8-CARBOXAMIDE
Descriptor:Tyrosine-protein kinase BTK, 6-Fluoro-5-(R)-(3-(S)-(8-fluoro-1-methyl-2,4-dioxo-1,2-dihydroquinazolin-3(4H)-yl)-2-methylphenyl)-2-(S)-(2-hydroxypropan-2-yl)-2,3,4,9-tetrahydro-1H-carbazole-8-carboxamide
Authors:Muckelbauer, J.K.
Deposit date:2016-08-18
Release date:2017-03-08
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Discovery of 6-Fluoro-5-(R)-(3-(S)-(8-fluoro-1-methyl-2,4-dioxo-1,2-dihydroquinazolin-3(4H)-yl)-2-methylphenyl)-2-(S)-(2-hydroxypropan-2-yl)-2,3,4,9-tetrahydro-1H-carbazole-8-carboxamide (BMS-986142): A Reversible Inhibitor of Bruton's Tyrosine Kinase (BTK) Conformationally Constrained by Two Locked Atropisomers.
J. Med. Chem., 59, 2016
5U9D
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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
5KUP
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BRUTON'S TYROSINE KINASE (BTK) WITH PYRIDAZINONE COMPOUND 9
Descriptor:Tyrosine-protein kinase BTK, SULFATE ION, GLYCEROL, ...
Authors:Eigenbrot, C., Yu, C.
Deposit date:2016-07-13
Release date:2016-09-14
Last modified:2016-11-02
Method:X-RAY DIFFRACTION (1.389 Å)
Cite:Battling Btk Mutants With Noncovalent Inhibitors That Overcome Cys481 and Thr474 Mutations.
Acs Chem.Biol., 11, 2016
5JRS
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CRYSTAL STRUCTURE OF BRUTON AGAMMAGLOBULINEMIA TYROSINE KINASE COMPLEXED WITH 4-[2-FLUORO-3-(4-OXO -3,4-DIHYDROQUINAZOLIN-3-YL)PHENYL]-7-(2-HYDROXYPROPAN-2-Y L)-9H-CARBAZOLE-1-CARBOXAMIDE
Descriptor:Tyrosine-protein kinase BTK, 4-[2-fluoro-3-(4-oxoquinazolin-3(4H)-yl)phenyl]-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide
Authors:Muckelbauer, J.K.
Deposit date:2016-05-06
Release date:2016-08-31
Last modified:2016-09-21
Method:X-RAY DIFFRACTION (1.97 Å)
Cite:Small Molecule Reversible Inhibitors of Bruton's Tyrosine Kinase (BTK): Structure-Activity Relationships Leading to the Identification of 7-(2-Hydroxypropan-2-yl)-4-[2-methyl-3-(4-oxo-3,4-dihydroquinazolin-3-yl)phenyl]-9H-carbazole-1-carboxamide (BMS-935177).
J.Med.Chem., 59, 2016
5FBO
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BTK-INHIBITOR CO-STRUCTURE
Descriptor:Tyrosine-protein kinase BTK, 4-[8-azanyl-3-[(3~{R},6~{S})-1-cyclopropylcarbonyl-6-methyl-piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoranyl-~{N}-[4-(trifluoromethyl)pyridin-2-yl]benzamide, 4-[8-azanyl-3-[(2~{S})-1-[4-(dimethylamino)butanoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-~{N}-(1,3-thiazol-2-yl)benzamide
Authors:Fischmann, T.O.
Deposit date:2015-12-14
Release date:2016-03-23
Last modified:2018-04-18
Method:X-RAY DIFFRACTION (1.894 Å)
Cite:Discovery of 8-Amino-imidazo[1,5-a]pyrazines as Reversible BTK Inhibitors for the Treatment of Rheumatoid Arthritis.
ACS Med Chem Lett, 7, 2016
5FBN
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BTK KINASE DOMAIN WITH INHIBITOR 1
Descriptor:Tyrosine-protein kinase BTK, 4-[8-azanyl-3-[(3~{R})-1-(3-methyloxetan-3-yl)carbonylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-~{N}-[4-(trifluoromethyl)pyridin-2-yl]benzamide, 4-[8-azanyl-3-[(2~{S})-1-[4-(dimethylamino)butanoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-~{N}-(1,3-thiazol-2-yl)benzamide, ...
Authors:Raaijmakers, H.C.A., Vu-Pham, D.
Deposit date:2015-12-14
Release date:2016-02-03
Last modified:2016-03-30
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Discovery of 8-Amino-imidazo[1,5-a]pyrazines as Reversible BTK Inhibitors for the Treatment of Rheumatoid Arthritis.
Acs Med.Chem.Lett., 7, 2016
4RX5
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BRUTON'S TYROSINE KINASE (BTK) WITH PYRIDAZINONE COMPOUND 23
Descriptor:Tyrosine-protein kinase BTK, SULFATE ION, GLYCEROL, ...
Authors:Eigenbrot, C., Yu, C.
Deposit date:2014-12-08
Release date:2015-12-02
Last modified:2016-03-23
Method:X-RAY DIFFRACTION (1.356 Å)
Cite:Discovery of highly potent and selective Bruton's tyrosine kinase inhibitors: Pyridazinone analogs with improved metabolic stability.
Bioorg.Med.Chem.Lett., 26, 2016
5BPY
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CRYSTAL STRUCTURE OF BRUTON AGAMMAGLOBULINEMIA TYROSINE KINASE COMPLEXED WITH BMS-824171 AKA 6-[(3R)-3-(4-TERT-BU TYLBENZAMIDO)PIPERIDIN-1-YL]-2-{[4-(MORPHOLINE-4-CARBONYL) PHENYL]AMINO}PYRIDINE-3-CARBOXAMIDE
Descriptor:Tyrosine-protein kinase BTK, 6-{(3R)-3-[(4-tert-butylbenzoyl)amino]piperidin-1-yl}-2-{[4-(morpholin-4-ylcarbonyl)phenyl]amino}pyridine-3-carboxamide
Authors:Muckelbauer, J.K.
Deposit date:2015-05-28
Release date:2015-09-23
Method:X-RAY DIFFRACTION (2.31 Å)
Cite:Design and synthesis of carbazole carboxamides as promising inhibitors of Bruton's tyrosine kinase (BTK) and Janus kinase 2 (JAK2).
Bioorg.Med.Chem.Lett., 25, 2015
5BQ0
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CRYSTAL STRUCTURE OF BRUTON AGAMMAGLOBULINEMIA TYROSINE KINASE COMPLEXED WITH BMS-824171 AKA 6-[(3R)-3-(4-TERT-BU TYLBENZAMIDO)PIPERIDIN-1-YL]-2-{[4-(MORPHOLINE-4-CARBONYL) PHENYL]AMINO}PYRIDINE-3-CARBOXAMIDE
Descriptor:Tyrosine-protein kinase BTK, 4-(2-chlorophenyl)-7-[(4-methylpiperazin-1-yl)carbonyl]-9H-carbazole-1-carboxamide, DIMETHYL SULFOXIDE, ...
Authors:Muckelbauer, J.K.
Deposit date:2015-05-28
Release date:2015-09-23
Method:X-RAY DIFFRACTION (1.57 Å)
Cite:Design and synthesis of carbazole carboxamides as promising inhibitors of Bruton's tyrosine kinase (BTK) and Janus kinase 2 (JAK2).
Bioorg.Med.Chem.Lett., 25, 2015
4Z3V
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FRAGMENT-BASED DISCOVERY OF A SMALL MOLECULE REVERSIBLE INHIBITOR OF BRUTON'S TYROSINE KINASE
Descriptor:Tyrosine-protein kinase BTK, IMIDAZOLE, ISOPROPYL ALCOHOL, ...
Authors:Dougan, D.R.
Deposit date:2015-03-31
Release date:2015-07-01
Last modified:2015-08-05
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Fragment-Based Discovery of a Small Molecule Inhibitor of Bruton's Tyrosine Kinase.
J.Med.Chem., 58, 2015
4ZLY
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CRYSTAL STRUCTURE OF BRUTON'S TYROSINE KINASE BOUND TO A CINNOLINE FRAGMENT
Descriptor:Tyrosine-protein kinase BTK, IMIDAZOLE, ISOPROPYL ALCOHOL, ...
Authors:Dougan, D.R.
Deposit date:2015-05-01
Release date:2015-07-01
Last modified:2015-08-05
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Fragment-Based Discovery of a Small Molecule Inhibitor of Bruton's Tyrosine Kinase.
J.Med.Chem., 58, 2015
4ZLZ
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CRYSTAL STRUCTURE OF BRUTON'S TYROSINE KINASE IN COMPLEX WITH A SUBSTITUTED CINNOLINE
Descriptor:Tyrosine-protein kinase BTK, IMIDAZOLE, ISOPROPYL ALCOHOL, ...
Authors:Dougan, D.R.
Deposit date:2015-05-01
Release date:2015-07-01
Last modified:2015-08-05
Method:X-RAY DIFFRACTION (2 Å)
Cite:Fragment-Based Discovery of a Small Molecule Inhibitor of Bruton's Tyrosine Kinase.
J.Med.Chem., 58, 2015
4YHF
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BRUTON'S TYROSINE KINASE IN COMPLEX WITH A T-BUTYL CYANOACRYLAMIDE INHIBITOR
Descriptor:Tyrosine-protein kinase BTK, (2S)-2-({(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}carbonyl)-4,4-dimethylpentanenitrile, SODIUM ION, ...
Authors:Paavilainen, V.O., McFarland, J.M., Taunton, J.
Deposit date:2015-02-27
Release date:2015-05-13
Last modified:2015-07-01
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Prolonged and tunable residence time using reversible covalent kinase inhibitors.
Nat.Chem.Biol., 11, 2015
4XI2
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CRYSTAL STRUCTURE OF AN AUTO-INHIBITED FORM OF BRUTON'S TRYROSINE KINASE
Descriptor:Tyrosine-protein kinase BTK, GOLD ION
Authors:Vogan, E.M., Harrison, S.C.
Deposit date:2015-01-06
Release date:2015-02-25
Last modified:2015-03-11
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Autoinhibition of Bruton's tyrosine kinase (Btk) and activation by soluble inositol hexakisphosphate.
Elife, 4, 2015
4OTF
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CRYSTAL STRUCTURE OF THE KINASE DOMAIN OF BRUTON'S TYROSINE KINASE WITH GDC0834
Descriptor:Tyrosine-protein kinase BTK, SULFATE ION, 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:Hymowitz, S.G., Maurer, B.
Deposit date:2014-02-13
Release date:2015-01-28
Last modified:2015-04-01
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Potent and selective Bruton's tyrosine kinase inhibitors: Discovery of GDC-0834.
Bioorg.Med.Chem.Lett., 25, 2015
4RFY
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CRYSTAL STRUCTURE OF BTK KINASE DOMAIN COMPLEXED WITH 6-(DIMETHYLAMINO)-2-[2-(HYDROXYMETHYL)-3-[1-METHYL-5-[[5-(MORPHOLINE-4-CARBONYL)-2-PYRIDYL]AMINO]-6-OXO-3-PYRIDYL]PHENYL]-3,4-DIHYDROISOQUINOLIN-1-ONE
Descriptor:Tyrosine-protein kinase BTK, 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-(1-methyl-5-{[5-(morpholin-4-ylcarbonyl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridin-3-yl)phenyl]-3,4-dihydroisoquinolin-1(2H)-one, DIMETHYL SULFOXIDE
Authors:Kuglstatter, A., Wong, A.
Deposit date:2014-09-29
Release date:2014-12-24
Last modified:2015-01-14
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Finding the perfect spot for fluorine: Improving potency up to 40-fold during a rational fluorine scan of a Bruton's Tyrosine Kinase (BTK) inhibitor scaffold.
Bioorg.Med.Chem.Lett., 25, 2015
4RFZ
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CRYSTAL STRUCTURE OF BTK KINASE DOMAIN COMPLEXED WITH 6-(DIMETHYLAMINO)-8-FLUORO-2-[2-(HYDROXYMETHYL)-3-[1-METHYL-5-[[5-(MORPHOLINE-4-CARBONYL)-2-PYRIDYL]AMINO]-6-OXO-3-PYRIDYL]PHENYL]ISOQUINOLIN-1-ONE
Descriptor:Tyrosine-protein kinase BTK, 6-(dimethylamino)-8-fluoro-2-[2-(hydroxymethyl)-3-(1-methyl-5-{[5-(morpholin-4-ylcarbonyl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridin-3-yl)phenyl]isoquinolin-1(2H)-one, DIMETHYL SULFOXIDE
Authors:Kuglstatter, A., Wong, A.
Deposit date:2014-09-29
Release date:2014-12-24
Last modified:2015-01-14
Method:X-RAY DIFFRACTION (1.17 Å)
Cite:Finding the perfect spot for fluorine: Improving potency up to 40-fold during a rational fluorine scan of a Bruton's Tyrosine Kinase (BTK) inhibitor scaffold.
Bioorg.Med.Chem.Lett., 25, 2015
4RG0
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CRYSTAL STRUCTURE OF BTK KINASE DOMAIN COMPLEXED WITH 2-[8-FLUORO-2-[2-(HYDROXYMETHYL)-3-[1-METHYL-5-[[5-(4-METHYLPIPERAZIN-1-YL)-2-PYRIDYL]AMINO]-6-OXO-3-PYRIDYL]PHENYL]-1-OXO-3,4-DIHYDROISOQUINOLIN-6-YL]-2-METHYL-PROPANENITRILE
Descriptor:Tyrosine-protein kinase BTK, 2-{8-fluoro-2-[2-(hydroxymethyl)-3-(1-methyl-5-{[5-(4-methylpiperazin-1-yl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridin-3-yl)phenyl]-1-oxo-1,2,3,4-tetrahydroisoquinolin-6-yl}-2-methylpropanenitrile
Authors:Kuglstatter, A., Wong, A.
Deposit date:2014-09-29
Release date:2014-12-24
Last modified:2015-01-14
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Finding the perfect spot for fluorine: Improving potency up to 40-fold during a rational fluorine scan of a Bruton's Tyrosine Kinase (BTK) inhibitor scaffold.
Bioorg.Med.Chem.Lett., 25, 2015