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外部データベース:UniProt: P35991 | Q06187
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6NFH
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BTK IN COMPLEX WITH INHIBITOR 8-(2,3-DIHYDRO-1H-INDEN-5-YL)-2-({4-[(2S)-3-(DIMETHYLAMINO)-2-HYDROXYPROPOXY]PHENYL}AMINO)-5,8-DIHYDROPTERIDINE-6,7-DIONE
分子名称:Tyrosine-protein kinase BTK, 8-(2,3-dihydro-1H-inden-5-yl)-2-({4-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]phenyl}amino)-5,8-dihydropteridine-6,7-dione, 1,2-ETHANEDIOL
著者Mirzadegan, T., Damm-Ganamet, K.L.
登録日2018-12-20
公開日2019-03-13
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献Accelerating Lead Identification by High Throughput Virtual Screening: Prospective Case Studies from the Pharmaceutical Industry.
J Chem Inf Model, 2019
6NFI
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BTK IN COMPLEX WITH INHIBITOR N-(3-{[(2,6-DIMETHYLPHENYL)METHYL]AMINO}-7-METHOXYINDENO[1,2-C]PYRAZOL-6-YL)METHANESULFONAMIDE
分子名称:Tyrosine-protein kinase BTK, N-(3-{[(2,6-dimethylphenyl)methyl]amino}-7-methoxyindeno[1,2-c]pyrazol-6-yl)methanesulfonamide, SULFATE ION
著者Damm-Ganamet, K.L., Mirzadegan, T.
登録日2018-12-20
公開日2019-03-13
実験手法X-RAY DIFFRACTION (2.41 Å)
主引用文献Accelerating Lead Identification by High Throughput Virtual Screening: Prospective Case Studies from the Pharmaceutical Industry.
J Chem Inf Model, 2019
6N9P
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DISCOVERY OF AFFINITY-BASED PROBES FOR BTK OCCUPANCY ASSAY
分子名称:Tyrosine-protein kinase BTK, N-(3-{[2-amino-3-(4-phenoxyphenyl)pyridin-4-yl]oxy}phenyl)propanamide
著者Mochalkin, I.
登録日2018-12-03
公開日2019-02-06
実験手法X-RAY DIFFRACTION (2.23 Å)
主引用文献Discovery of Affinity-Based Probes for Btk Occupancy Assays.
ChemMedChem, 14, 2019
6BIK
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BTK COMPLEX WITH COMPOUND 7
分子名称: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, ...
著者Kiefer, J.R., Eigenbrot, C., Yu, C.L.
登録日2017-11-02
公開日2018-11-07
最終更新日2019-02-27
実験手法X-RAY DIFFRACTION (1.901 Å)
主引用文献Water molecules in protein-ligand interfaces. Evaluation of software tools and SAR comparison.
J. Comput. Aided Mol. Des., 2019
6BKE
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BTK COMPLEX WITH COMPOUND 10
分子名称: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
著者Kiefer, J.R., Eigenbrot, C., Yu, C.L., Wang, G.X.
登録日2017-11-08
公開日2018-11-07
最終更新日2019-02-27
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Water molecules in protein-ligand interfaces. Evaluation of software tools and SAR comparison.
J. Comput. Aided Mol. Des., 2019
6BKH
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BTK COMPLEX WITH COMPOUND 11
分子名称: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
著者Kiefer, J.R., Eigenbrot, C., Yu, C.L.
登録日2017-11-08
公開日2018-11-07
最終更新日2019-02-27
実験手法X-RAY DIFFRACTION (1.792 Å)
主引用文献Water molecules in protein-ligand interfaces. Evaluation of software tools and SAR comparison.
J. Comput. Aided Mol. Des., 2019
6BKW
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BTK COMPLEX WITH COMPOUND 12
分子名称: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, ...
著者Kiefer, J.R., Eigenbrot, C., Yu, C.L.
登録日2017-11-09
公開日2018-11-07
最終更新日2019-02-27
実験手法X-RAY DIFFRACTION (1.499 Å)
主引用文献Water molecules in protein-ligand interfaces. Evaluation of software tools and SAR comparison.
J. Comput. Aided Mol. Des., 2019
6BLN
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BTK COMPLEX WITH COMPOUND 13
分子名称: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, ...
著者Kiefer, J.R., Eigenbrot, C., Yu, C.L.
登録日2017-11-10
公開日2018-11-07
最終更新日2019-02-27
実験手法X-RAY DIFFRACTION (1.3 Å)
主引用文献Water molecules in protein-ligand interfaces. Evaluation of software tools and SAR comparison.
J. Comput. Aided Mol. Des., 2019
6DI0
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CRYSTAL STRUCTURE OF BTK IN COMPLEX WITH FRAGMENT LIGAND
分子名称:Tyrosine-protein kinase BTK, 6-(cyclohexylamino)pyridine-3-carboxamide
著者MOCHALKIN, I.
登録日2018-05-22
公開日2018-10-17
最終更新日2018-10-24
実験手法X-RAY DIFFRACTION (1.3 Å)
主引用文献Discovery of a novel series of pyridine and pyrimidine carboxamides as potent and selective covalent inhibitors of Btk.
Bioorg. Med. Chem. Lett., 28, 2018
6DI1
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CRYSTAL STRUCTURE OF BTK IN COMPLEX WITH COVALENT FRAGMENT LIGAND
分子名称:Tyrosine-protein kinase BTK, 4-amino-2-[(3S)-3-(propanoylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide
著者Jiang, X.
登録日2018-05-22
公開日2018-10-17
最終更新日2018-10-24
実験手法X-RAY DIFFRACTION (1.1 Å)
主引用文献Discovery of a novel series of pyridine and pyrimidine carboxamides as potent and selective covalent inhibitors of Btk.
Bioorg. Med. Chem. Lett., 28, 2018
5ZZ4
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CRYSTAL STRUCTURE OF BRUTON'S TYROSINE KINASE IN COMPLEX WITH INHIBITOR 2E
分子名称: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
著者Kawahata, W., Asami, T., Irie, T., Kiyoi, T., Taniguchi, H., Asamitsu, Y., Inoue, T., Miyake, T., Sawa, M.
登録日2018-05-30
公開日2018-09-26
最終更新日2018-11-28
実験手法X-RAY DIFFRACTION (2.9 Å)
主引用文献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
6AUA
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CRYSTAL STRUCTURE OF BRUTON'S TYROSINE KINASE IN COMPLEX WITH INHIBITOR CGI2625
分子名称:Tyrosine-protein kinase BTK, GLYCEROL, SULFATE ION, ...
著者Davies, D.R., Staker, B.L.
登録日2017-08-31
公開日2018-09-12
実験手法X-RAY DIFFRACTION (1.66 Å)
主引用文献To Be Determined
TO BE PUBLISHED
6AUB
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CRYSTAL STRUCTURE OF BRUTON'S TYROSINE KINASE IN COMPLEX WITH INHIBITOR CGI2815
分子名称: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
著者Davies, D.R., Staker, B.L.
登録日2017-08-31
公開日2018-09-12
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献To Be Determined
TO BE PUBLISHED
6DI3
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CRYSTAL STRUCTURE OF BTK IN COMPLEX WITH FRAGMENT LIGAND
分子名称:Tyrosine-protein kinase BTK, 6-[(3S)-3-(acryloylamino)pyrrolidin-1-yl]-2-(4-phenoxyphenoxy)pyridine-3-carboxamide
著者GARDBERG, A.
登録日2018-05-22
公開日2018-09-05
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献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
分子名称: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
著者Gardberg, A.
登録日2018-05-22
公開日2018-09-05
実験手法X-RAY DIFFRACTION (1.42 Å)
主引用文献Discovery of potent, highly selective covalent irreversible BTK inhibitors from a fragment hit.
Bioorg. Med. Chem. Lett., 28, 2018
6DI9
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CRYSTAL STRUCTURE OF BTK IN COMPLEX WITH COVALENT INHIBITOR
分子名称:Tyrosine-protein kinase BTK, 6-[(3S)-3-(acryloylamino)pyrrolidin-1-yl]-2-{[4-(tert-butylcarbamoyl)phenyl]amino}pyridine-3-carboxamide, DIMETHYL SULFOXIDE
著者GARDBERG, A.
登録日2018-05-23
公開日2018-09-05
実験手法X-RAY DIFFRACTION (1.25 Å)
主引用文献Discovery of potent, highly selective covalent irreversible BTK inhibitors from a fragment hit.
Bioorg. Med. Chem. Lett., 28, 2018
6E4F
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CRYSTAL STRUCTURE OF ARQ 531 IN COMPLEX WITH THE KINASE DOMAIN OF BTK
分子名称: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, ...
著者Eathiraj, S.
登録日2018-07-17
公開日2018-09-05
最終更新日2018-10-10
実験手法X-RAY DIFFRACTION (1.15 Å)
主引用文献The BTK Inhibitor ARQ 531 Targets Ibrutinib-Resistant CLL and Richter Transformation.
Cancer Discov, 8, 2018
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
分子名称: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
著者Kuglstatter, A., Wong, A.
登録日2017-10-11
公開日2018-08-22
最終更新日2019-02-27
実験手法X-RAY DIFFRACTION (2.01 Å)
主引用文献Water molecules in protein-ligand interfaces. Evaluation of software tools and SAR comparison.
J. Comput. Aided Mol. Des., 2019
5XYZ
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THE STRUCTURE OF HUMAN BTK KINASE DOMAIN IN COMPLEX WITH A COVALENT INHIBITOR
分子名称:Tyrosine-protein kinase BTK, N-[3-(5-{[(2-chloro-6-fluorophenyl)methyl]amino}-1H-1,2,4-triazol-3-yl)phenyl]propanamide
著者Wang, Y.L., Sun, Y.Z., Cao, R., Liu, D., Xie, Y.T., Li, L., Qi, X.B., Huang, N.
登録日2017-07-11
公開日2018-05-23
実験手法X-RAY DIFFRACTION (2.64 Å)
主引用文献In Silico Identification of a Novel Hinge-Binding Scaffold for Kinase Inhibitor Discovery.
J. Med. Chem., 60, 2017
5VFI
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BRUTON'S TYROSINE KINASE (BTK) WITH GDC-0853
分子名称: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, ...
著者Steinbacher, S., Eigenbrot, C.
登録日2017-04-07
公開日2018-02-28
最終更新日2018-04-04
実験手法X-RAY DIFFRACTION (1.59 Å)
主引用文献Discovery of GDC-0853: A Potent, Selective, and Noncovalent Bruton's Tyrosine Kinase Inhibitor in Early Clinical Development.
J. Med. Chem., 61, 2018
5VGO
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BRUTON'S TYROSINE KINASE (BTK) WITH COMPOUND G-744
分子名称:Tyrosine-protein kinase BTK, SULFATE ION, GLYCEROL, ...
著者Yu, C., Eigenbrot, C.
登録日2017-04-11
公開日2017-07-05
実験手法X-RAY DIFFRACTION (1.621 Å)
主引用文献Discovery of Potent and Selective Tricyclic Inhibitors of Bruton's Tyrosine Kinase with Improved Druglike Properties.
ACS Med Chem Lett, 8, 2017
5P9F
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BTK IN COMPLEX WITH GDC-0834
分子名称: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, ...
著者Gardberg, A.S.
登録日2016-09-20
公開日2017-05-24
最終更新日2018-02-21
実験手法X-RAY DIFFRACTION (1.71 Å)
主引用文献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
5P9G
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STRUCTURE OF BTK WITH RN486
分子名称: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
著者Gardberg, A.S.
登録日2016-09-20
公開日2017-05-24
最終更新日2018-02-21
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献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
5P9H
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BTK1 COCRYSTALLIZED WITH RN983
分子名称: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
著者Gardberg, A.S.
登録日2016-09-20
公開日2017-05-24
最終更新日2018-02-21
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献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
分子名称: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
著者Gardberg, A.S.
登録日2016-09-20
公開日2017-05-24
最終更新日2018-02-21
実験手法X-RAY DIFFRACTION (1.11 Å)
主引用文献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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