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6N9P
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DISCOVERY OF AFFINITY-BASED PROBES FOR BTK OCCUPANCY ASSAY
Descriptor:Tyrosine-protein kinase BTK, N-(3-{[2-amino-3-(4-phenoxyphenyl)pyridin-4-yl]oxy}phenyl)propanamide
Authors:Mochalkin, I.
Deposit date:2018-12-03
Release date:2019-02-06
Method:X-RAY DIFFRACTION (2.23 Å)
Cite:Discovery of Affinity-Based Probes for Btk Occupancy Assays.
ChemMedChem, 14, 2019
6EP9
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CRYSTAL STRUCTURE OF BTK KINASE DOMAIN COMPLEXED WITH N-[2-METHYL-3-[4-METHYL-6-[4-(4-METHYLPIPERAZINE-1-CARBONYL)ANILINO]-5-OXO-PYRAZIN-2-YL]PHENYL]-4-(1-PIPERIDYL)BENZAMIDE
Descriptor:Tyrosine-protein kinase BTK, N-[2-methyl-3-[4-methyl-6-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-oxo-pyrazin-2-yl]phenyl]-4-(1-piperidyl)benzamide
Authors:Kuglstatter, A., Wong, A.
Deposit date:2017-10-11
Release date:2018-08-22
Method:X-RAY DIFFRACTION (2.01 Å)
Cite:Water Molecules in Protein-Ligand Interfaces. Evaluation of Software Tools and SAR Comparison.
To Be Published
6E4F
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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
6DI9
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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
6DI5
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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
6DI3
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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
6DI1
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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
6DI0
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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
6BLN
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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
6BKW
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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
6BKH
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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
6BKE
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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
6BIK
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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
6AUB
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CRYSTAL STRUCTURE OF BRUTON'S TYROSINE KINASE IN COMPLEX WITH INHIBITOR CGI2815
Descriptor:Tyrosine-protein kinase BTK, SULFATE ION, 4-tert-butyl-N-[2-methyl-3-(1-methyl-5-{[5-(morpholine-4-carbonyl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridin-3-yl)phenyl]benzamide
Authors:Davies, D.R., Staker, B.L.
Deposit date:2017-08-31
Release date:2018-09-12
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:To Be Determined
TO BE PUBLISHED
6AUA
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CRYSTAL STRUCTURE OF BRUTON'S TYROSINE KINASE IN COMPLEX WITH INHIBITOR CGI2625
Descriptor:Tyrosine-protein kinase BTK, GLYCEROL, SULFATE ION, ...
Authors:Davies, D.R., Staker, B.L.
Deposit date:2017-08-31
Release date:2018-09-12
Method:X-RAY DIFFRACTION (1.66 Å)
Cite:To Be Determined
TO BE PUBLISHED
5ZZ4
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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
5XYZ
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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
5VGO
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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
5VFI
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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
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
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
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
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
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
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
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