6PET
 
 | | Crystal structure of 8-hydroxychromene compound 30 bound to estrogen receptor alpha | | Descriptor: | (2S)-2-(4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-3-(3-hydroxyphenyl)-4-methyl-2H-1-benzopyran-8-ol, (2S)-3-(3-hydroxyphenyl)-2-(4-iodophenyl)-4-methyl-2H-1-benzopyran-6-ol, CHLORIDE ION, ... | | Authors: | Kiefer, J.R, Vinogradova, M, Liang, J, Wang, X, Zbieg, J, Labadie, S.S, Zhang, B, Li, J, Liang, W. | | Deposit date: | 2019-06-20 | | Release date: | 2019-07-17 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.203 Å) | | Cite: | Discovery of a C-8 hydroxychromene as a potent degrader of estrogen receptor alpha with improved rat oral exposure over GDC-0927.
Bioorg.Med.Chem.Lett., 29, 2019
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2IO6
 | | Wee1 kinase complexed with inhibitor PD330961 | | Descriptor: | 9-HYDROXY-6-(3-HYDROXYPROPYL)-4-(2-METHOXYPHENYL)PYRROLO[3,4-C]CARBAZOLE-1,3(2H,6H)-DIONE, Wee1-like protein kinase | | Authors: | Squire, C.J, Dickson, J.M, Ivanovic, I, Baker, E.N. | | Deposit date: | 2006-10-10 | | Release date: | 2007-09-18 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Synthesis and structure-activity relationships of N-6 substituted analogues of 9-hydroxy-4-phenylpyrrolo[3,4-c]carbazole-1,3(2H,6H)-diones as inhibitors of Wee1 and Chk1 checkpoint kinases.
Eur.J.Med.Chem., 43, 2008
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2IN6
 | | Wee1 kinase complex with inhibitor PD311839 | | Descriptor: | 3-(9-HYDROXY-1,3-DIOXO-4-PHENYL-2,3-DIHYDROPYRROLO[3,4-C]CARBAZOL-6(1H)-YL)PROPANOIC ACID, Wee1-like protein kinase | | Authors: | Squire, C.J, Dickson, J.M, Ivanovic, I, Baker, E.N. | | Deposit date: | 2006-10-05 | | Release date: | 2007-09-18 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Synthesis and structure-activity relationships of N-6 substituted analogues of 9-hydroxy-4-phenylpyrrolo[3,4-c]carbazole-1,3(2H,6H)-diones as inhibitors of Wee1 and Chk1 checkpoint kinases.
Eur.J.Med.Chem., 43, 2008
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6BKW
 | | BTK complex with compound 12 | | Descriptor: | GLYCEROL, 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, SULFATE ION, ... | | Authors: | Kiefer, J.R, Eigenbrot, C, Yu, C.L. | | Deposit date: | 2017-11-09 | | Release date: | 2018-11-07 | | Last modified: | 2019-03-27 | | 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., 33, 2019
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6BQA
 | | BRD9 bromodomain in complex with 3-(6-(but-3-en-1-yl)-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)-N,N-dimethylbenzamide | | Descriptor: | 3-[6-(but-3-en-1-yl)-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl]-N,N-dimethylbenzamide, Bromodomain-containing protein 9 | | Authors: | Murray, J.M, Tang, Y. | | Deposit date: | 2017-11-27 | | Release date: | 2018-11-14 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.031 Å) | | Cite: | Water molecules in protein-ligand interfaces. Evaluation of software tools and SAR comparison.
J. Comput. Aided Mol. Des., 33, 2019
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6BIK
 | | BTK complex with compound 7 | | Descriptor: | 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, GLYCEROL, SULFATE ION, ... | | Authors: | Kiefer, J.R, Eigenbrot, C, Yu, C.L. | | Deposit date: | 2017-11-02 | | Release date: | 2018-11-07 | | Last modified: | 2019-03-27 | | 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., 33, 2019
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6BKH
 | | BTK complex with compound 11 | | Descriptor: | 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, SULFATE ION, Tyrosine-protein kinase BTK | | Authors: | Kiefer, J.R, Eigenbrot, C, Yu, C.L. | | Deposit date: | 2017-11-08 | | Release date: | 2018-11-07 | | Last modified: | 2019-03-27 | | 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., 33, 2019
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6BKE
 | | BTK complex with compound 10 | | Descriptor: | 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, SULFATE ION, Tyrosine-protein kinase BTK | | Authors: | Kiefer, J.R, Eigenbrot, C, Yu, C.L, Wang, G.X. | | Deposit date: | 2017-11-08 | | Release date: | 2018-11-07 | | Last modified: | 2019-03-27 | | 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., 33, 2019
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6BLN
 | | BTK complex with compound 13 | | Descriptor: | GLYCEROL, 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, SULFATE ION, ... | | Authors: | Kiefer, J.R, Eigenbrot, C, Yu, C.L. | | Deposit date: | 2017-11-10 | | Release date: | 2018-11-07 | | Last modified: | 2019-03-27 | | 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., 33, 2019
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6BQD
 | | TAF1-BD2 bromodomain in complex with (E)-3-(6-(but-2-en-1-yl)-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)-N,N-dimethylbenzamide | | Descriptor: | 3-{6-[(2E)-but-2-en-1-yl]-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl}-N,N-dimethylbenzamide, Transcription initiation factor TFIID subunit 1 | | Authors: | Murray, J.M, Tang, Y. | | Deposit date: | 2017-11-27 | | Release date: | 2019-02-20 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.136 Å) | | Cite: | Water molecules in protein-ligand interfaces. Evaluation of software tools and SAR comparison.
J. Comput. Aided Mol. Des., 33, 2019
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6EP9
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1ZVX
 | | Crystal structure of the complex between MMP-8 and a phosphonate inhibitor (R-enantiomer) | | Descriptor: | (1R)-1-{[(4'-METHOXY-1,1'-BIPHENYL-4-YL)SULFONYL]AMINO}-2-METHYLPROPYLPHOSPHONIC ACID, CALCIUM ION, Neutrophil collagenase, ... | | Authors: | Pochetti, G, Gavuzzo, E, Campestre, C, Agamennone, M, Tortorella, P, Consalvi, V, Gallina, C, Hiller, O, Tschesche, H, Tucker, P.A, Mazza, F. | | Deposit date: | 2005-06-03 | | Release date: | 2006-05-16 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Structural insight into the stereoselective inhibition of MMP-8 by enantiomeric sulfonamide phosphonates.
J.Med.Chem., 49, 2006
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1ZS0
 | | Crystal structure of the complex between MMP-8 and a phosphonate inhibitor (S-enantiomer) | | Descriptor: | (1S)-1-{[(4'-METHOXY-1,1'-BIPHENYL-4-YL)SULFONYL]AMINO}-2-METHYLPROPYLPHOSPHONIC ACID, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ... | | Authors: | Pochetti, G, Gavuzzo, E, Campestre, C, Agamennone, M, Tortorella, P, Consalvi, V, Gallina, C, Hiller, O, Tschesche, H, Tucker, P.A, Mazza, F. | | Deposit date: | 2005-05-23 | | Release date: | 2006-05-02 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | Structural insight into the stereoselective inhibition of MMP-8 by enantiomeric sulfonamide phosphonates.
J.Med.Chem., 49, 2006
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4LY1
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4MF1
 | | ITK kinase domain in complex with benzothiazole inhibitor 12b (1S,2S)-2-{4-[(DIMETHYLAMINO)METHYL]PHENYL}-N-[6-(1H-PYRAZOL-4-YL)-1,3-BENZOTHIAZOL-2-YL]CYCLOPROPANECARBOXAMIDE | | Descriptor: | (1S,2S)-2-{4-[(dimethylamino)methyl]phenyl}-N-[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide, Tyrosine-protein kinase ITK/TSK | | Authors: | Eigenbrot, C, Shia, S. | | Deposit date: | 2013-08-27 | | Release date: | 2013-11-13 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.113 Å) | | Cite: | Structure-based design and synthesis of potent benzothiazole inhibitors of interleukin-2 inducible T cell kinase (ITK).
Bioorg.Med.Chem.Lett., 23, 2013
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4MF0
 | | ITK kinase domain in complex with benzothiazole inhibitor compound 12a (1S,2S)-2-{4-[(DIMETHYLAMINO)METHYL]PHENYL}-N-[6-(PYRIDIN-3-YL)-1,3-BENZOTHIAZOL-2-YL]CYCLOPROPANECARBOXAMIDE (12a) | | Descriptor: | (1S,2S)-2-{4-[(dimethylamino)methyl]phenyl}-N-[6-(pyridin-3-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide, Tyrosine-protein kinase ITK/TSK | | Authors: | Eigenbrot, C, Shia, S. | | Deposit date: | 2013-08-27 | | Release date: | 2013-11-13 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.67 Å) | | Cite: | Structure-based design and synthesis of potent benzothiazole inhibitors of interleukin-2 inducible T cell kinase (ITK).
Bioorg.Med.Chem.Lett., 23, 2013
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4LXZ
 | | Structure of Human HDAC2 in complex with SAHA (vorinostat) | | Descriptor: | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, CALCIUM ION, Histone deacetylase 2, ... | | Authors: | Fong, R, Lupardus, P.J. | | Deposit date: | 2013-07-30 | | Release date: | 2013-08-21 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Histone Deacetylase (HDAC) Inhibitor Kinetic Rate Constants Correlate with Cellular Histone Acetylation but Not Transcription and Cell Viability.
J.Biol.Chem., 288, 2013
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4OTF
 | | Crystal structure of the kinase domain of Bruton's Tyrosine kinase with GDC0834 | | Descriptor: | 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, SULFATE ION, Tyrosine-protein kinase BTK | | Authors: | Hymowitz, S.G, Maurer, B. | | Deposit date: | 2014-02-13 | | Release date: | 2015-01-28 | | Last modified: | 2023-12-06 | | 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
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4PP9
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4PPC
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4PPB
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4PRJ
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4PQN
 | | ITK kinase domain with compound GNE-9822 | | Descriptor: | 1-ETHOXY-2-(2-ETHOXYETHOXY)ETHANE, N-{1-[(1S)-3-(dimethylamino)-1-phenylpropyl]-1H-pyrazol-4-yl}-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide, Tyrosine-protein kinase ITK/TSK | | Authors: | McEwan, P.A, Barker, J.J, Eigenbrot, C. | | Deposit date: | 2014-03-03 | | Release date: | 2014-07-02 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | Property- and structure-guided discovery of a tetrahydroindazole series of interleukin-2 inducible T-cell kinase inhibitors.
J.Med.Chem., 57, 2014
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4PPA
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4QD6
 | | ITK kinase domain in complex with inhibitor compound | | Descriptor: | Tyrosine-protein kinase ITK/TSK, trans-4-({6-[(5-phenyl-1H-pyrazol-3-yl)amino]-4-(phenylsulfonyl)pyridin-2-yl}amino)cyclohexanol | | Authors: | McEwan, P.A, Barker, J.J, Eigenbrot, C. | | Deposit date: | 2014-05-13 | | Release date: | 2015-01-14 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Design, synthesis and structure-activity relationships of a novel class of sulfonylpyridine inhibitors of Interleukin-2 inducible T-cell kinase (ITK).
Bioorg.Med.Chem.Lett., 24, 2014
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