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6HRP
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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-~{tert}-butyl-8-fluoranyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-ylcarbonylpyridin-2-yl)amino]-6-oxidanylidene-pyridazin-3-yl]phenyl]phthalazin-1-one
Authors:Janson, C., Kuglstatter, A.
Deposit date:2018-09-28
Release date:2019-03-20
Method:X-RAY DIFFRACTION (1.12 Å)
Cite:A potent seven-membered cyclic BTK (Bruton's tyrosine Kinase) chiral inhibitor conceived by structure-based drug design to lock its bioactive conformation.
Bioorg.Med.Chem.Lett., 2019
6HRT
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CRYSTAL STRUCTURE OF BTK KINASE DOMAIN COMPLEXED WITH 12-(6-TERT-BUTYL-8-FLUORO-1-OXO-PHTHALAZIN-2-YL)-9-HYDROXY-6-METHYL-4-[[5-(MORPHOLINE-4-CARBONYL)-2-PYRIDYL]AMINO]-6-AZATRICYCLO[9.4.0.02,7]PENTADECA-1(15),2(7),3,11,13-PENTAEN-5-ONE
Descriptor:Tyrosine-protein kinase BTK, (9~{S})-12-(6-~{tert}-butyl-8-fluoranyl-1-oxidanylidene-phthalazin-2-yl)-6-methyl-4-[(5-morpholin-4-ylcarbonylpyridin-2-yl)amino]-9-oxidanyl-6-azatricyclo[9.4.0.0^{2,7}]pentadeca-1(15),2(7),3,11,13-pentaen-5-one
Authors:Kuglstatter, A., Janson, C.
Deposit date:2018-09-28
Release date:2019-03-20
Method:X-RAY DIFFRACTION (1.36 Å)
Cite:A potent seven-membered cyclic BTK (Bruton's tyrosine Kinase) chiral inhibitor conceived by structure-based drug design to lock its bioactive conformation.
Bioorg.Med.Chem.Lett., 2019
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
Descriptor: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
Authors:Mirzadegan, T., Damm-Ganamet, K.L.
Deposit date:2018-12-20
Release date:2019-03-13
Method:X-RAY DIFFRACTION (1.4 Å)
Cite: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
Descriptor:Tyrosine-protein kinase BTK, N-(3-{[(2,6-dimethylphenyl)methyl]amino}-7-methoxyindeno[1,2-c]pyrazol-6-yl)methanesulfonamide, SULFATE ION
Authors:Damm-Ganamet, K.L., Mirzadegan, T.
Deposit date:2018-12-20
Release date:2019-03-13
Method:X-RAY DIFFRACTION (2.41 Å)
Cite: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
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
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
Last modified:2019-02-27
Method:X-RAY DIFFRACTION (1.901 Å)
Cite: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
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
Last modified:2019-02-27
Method:X-RAY DIFFRACTION (1.95 Å)
Cite: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
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
Last modified:2019-02-27
Method:X-RAY DIFFRACTION (1.792 Å)
Cite: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
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
Last modified:2019-02-27
Method:X-RAY DIFFRACTION (1.499 Å)
Cite: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
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
Last modified:2019-02-27
Method:X-RAY DIFFRACTION (1.3 Å)
Cite: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
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
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
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
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
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
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
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
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
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
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
Last modified:2019-03-20
Method:X-RAY DIFFRACTION (2.01 Å)
Cite:Water molecules in protein-ligand interfaces. Evaluation of software tools and SAR comparison.
J.Comput.Aided Mol.Des., 33, 2019
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
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
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
5P9F
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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
5P9G
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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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