4QO9 | | MST3 IN COMPLEX WITH DANUSERTIB | | Descriptor: | SERINE/THREONINE-PROTEIN KINASE 24, TRIETHYLENE GLYCOL, 1,2-ETHANEDIOL, ... | | Authors: | Olesen, S.H., Watts, C., Zhu, J.-Y., Schonbrunn, E. | | Deposit date: | 2014-06-19 | | Release date: | 2015-07-29 | | Last modified: | 2016-06-15 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Discovery of Diverse Small-Molecule Inhibitors of Mammalian Sterile20-like Kinase 3 (MST3).
Chemmedchem, 11, 2016
|
|
4QZS | | CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN 3-FLUORO TYROSINE-LABELED BRD4 IN COMPLEX WITH JQ1 | | Descriptor: | Bromodomain-containing protein 4, (6S)-6-(2-tert-butoxy-2-oxoethyl)-4-(4-chlorophenyl)-2,3,9-trimethyl-6,7-dihydrothieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-10-ium, 1,2-ETHANEDIOL, ... | | Authors: | Ember, S.W., Schonbrunn, E. | | Deposit date: | 2014-07-28 | | Release date: | 2014-10-29 | | Last modified: | 2015-01-21 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Fluorinated aromatic amino acids are sensitive (19)f NMR probes for bromodomain-ligand interactions.
Acs Chem.Biol., 9, 2014
|
|
5F5Z | | CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH MA2-014 | | Descriptor: | Bromodomain-containing protein 4, 2-methyl-~{N}-[3-[[5-methyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfonamide, 1,2-ETHANEDIOL | | Authors: | Ember, S.W., Zhu, J.-Y., Schonbrunn, E. | | Deposit date: | 2015-12-04 | | Release date: | 2017-04-05 | | Last modified: | 2017-06-14 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | Potent Dual BET Bromodomain-Kinase Inhibitors as Value-Added Multitargeted Chemical Probes and Cancer Therapeutics.
Mol. Cancer Ther., 16, 2017
|
|
5F60 | | CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH SG3-014 | | Descriptor: | Bromodomain-containing protein 4, ~{N}-[2-chloranyl-5-[[5-methyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]pyrimidin-4-yl]amino]phenyl]-2-methyl-propane-2-sulfonamide, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Ember, S.W., Zhu, J.-Y., Schonbrunn, E. | | Deposit date: | 2015-12-04 | | Release date: | 2017-02-08 | | Last modified: | 2017-06-14 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Potent Dual BET Bromodomain-Kinase Inhibitors as Value-Added Multitargeted Chemical Probes and Cancer Therapeutics.
Mol. Cancer Ther., 16, 2017
|
|
5F61 | | CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH MA4-022-1 | | Descriptor: | Bromodomain-containing protein 4, 1,2-ETHANEDIOL, ~{N}-[3-[[2-[[3-fluoranyl-4-(4-methylpiperazin-1-yl)phenyl]amino]-5-methyl-pyrimidin-4-yl]amino]phenyl]-2-methyl-propane-2-sulfonamide | | Authors: | Ember, S.W., Zhu, J.-Y., Schonbrunn, E. | | Deposit date: | 2015-12-04 | | Release date: | 2017-02-08 | | Last modified: | 2017-06-14 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Potent Dual BET Bromodomain-Kinase Inhibitors as Value-Added Multitargeted Chemical Probes and Cancer Therapeutics.
Mol. Cancer Ther., 16, 2017
|
|
5F62 | | CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH MA4-022-2 | | Descriptor: | Bromodomain-containing protein 4, ~{N}-[2-chloranyl-5-[[2-[[3-fluoranyl-4-(4-methylpiperazin-1-yl)phenyl]amino]-5-methyl-pyrimidin-4-yl]amino]phenyl]-2-methyl-propane-2-sulfonamide, 1,2-ETHANEDIOL | | Authors: | Ember, S.W., Zhu, J.-Y., Schonbrunn, E. | | Deposit date: | 2015-12-04 | | Release date: | 2017-02-08 | | Last modified: | 2017-06-14 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Potent Dual BET Bromodomain-Kinase Inhibitors as Value-Added Multitargeted Chemical Probes and Cancer Therapeutics.
Mol. Cancer Ther., 16, 2017
|
|
5F63 | | CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH SG3-179 | | Descriptor: | Bromodomain-containing protein 4, 4-[[4-[[3-(~{tert}-butylsulfonylamino)-4-chloranyl-phenyl]amino]-5-methyl-pyrimidin-2-yl]amino]-2-fluoranyl-~{N}-(1-methylpiperidin-4-yl)benzamide, 1,2-ETHANEDIOL | | Authors: | Ember, S.W., Zhu, J.-Y., Schonbrunn, E. | | Deposit date: | 2015-12-04 | | Release date: | 2017-02-08 | | Last modified: | 2017-06-14 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Potent Dual BET Bromodomain-Kinase Inhibitors as Value-Added Multitargeted Chemical Probes and Cancer Therapeutics.
Mol. Cancer Ther., 16, 2017
|
|
5KDH | | CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH A DIHYDROPYRIDOPYRIMIDINE SCAFFOLD INHIBITOR | | Descriptor: | Bromodomain-containing protein 4, (5~{S})-1-ethyl-5-(4-methylphenyl)-8,9-dihydro-5~{H}-furo[3,4]pyrido[3,5-~{b}]pyrimidine-2,4,6-trione, 1,2-ETHANEDIOL, ... | | Authors: | Zhu, J.-Y., Schonbrunn, E. | | Deposit date: | 2016-06-08 | | Release date: | 2017-08-02 | | Last modified: | 2019-12-11 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | BET Bromodomain Inhibitors with One-Step Synthesis Discovered from Virtual Screen.
J. Med. Chem., 60, 2017
|
|
5KJ0 | | CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH DB-1-264-2 | | Descriptor: | Bromodomain-containing protein 4, 4-[[(7~{R})-8-cyclopentyl-7-ethyl-5-methyl-6-oxidanylidene-7~{H}-pteridin-2-yl]-methyl-amino]-3-methoxy-~{N}-(1-methylpiperidin-4-yl)benzamide, 1,2-ETHANEDIOL | | Authors: | Zhu, J.-Y., Ember, S.W., Schonbrunn, E. | | Deposit date: | 2016-06-17 | | Release date: | 2017-08-09 | | Method: | X-RAY DIFFRACTION (1.51 Å) | | Cite: | Assessment of Bromodomain Target Engagement by a Series of BI2536 Analogues with Miniaturized BET-BRET.
ChemMedChem, 11, 2016
|
|
5TI2 | | CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH INHIBITOR 7635936 | | Descriptor: | Bromodomain-containing protein 4, 3-fluoro-N-[3-(2-oxopyrrolidin-1-yl)phenyl]benzene-1-sulfonamide, 1,2-ETHANEDIOL | | Authors: | Zhu, J.-Y., Ember, S.W.J., SCHONBRUNN, E. | | Deposit date: | 2016-09-30 | | Release date: | 2017-08-09 | | Last modified: | 2019-12-04 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Identification of a Novel Class of BRD4 Inhibitors by Computational Screening and Binding Simulations.
ACS Omega, 2, 2017
|
|
5TI3 | | CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH INHIBITOR 17503468 | | Descriptor: | Bromodomain-containing protein 4, 1,2-ETHANEDIOL, 2,5-dibromo-N-[3-(2-oxopyrrolidin-1-yl)phenyl]benzene-1-sulfonamide | | Authors: | Zhu, J.-Y., Ember, S.W.J., SCHONBRUNN, E. | | Deposit date: | 2016-09-30 | | Release date: | 2017-08-09 | | Last modified: | 2017-09-20 | | Method: | X-RAY DIFFRACTION (1.703 Å) | | Cite: | Identification of a Novel Class of BRD4 Inhibitors by Computational Screening and Binding Simulations.
ACS Omega, 2, 2017
|
|
5TI4 | | CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH INHIBITOR 8841871 | | Descriptor: | Bromodomain-containing protein 4, 3-chloro-4-fluoro-N-[3-(2-oxopyrrolidin-1-yl)phenyl]benzene-1-sulfonamide, 1,2-ETHANEDIOL | | Authors: | Zhu, J.-Y., Ember, S.W.J., SCHONBRUNN, E. | | Deposit date: | 2016-09-30 | | Release date: | 2017-08-09 | | Last modified: | 2019-12-04 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Identification of a Novel Class of BRD4 Inhibitors by Computational Screening and Binding Simulations.
ACS Omega, 2, 2017
|
|
5TI5 | | CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH INHIBITOR 8841880 | | Descriptor: | Bromodomain-containing protein 4, 3-bromo-N-[3-(2-oxo-2,3-dihydro-1H-pyrrol-1-yl)phenyl]benzene-1-sulfonamide, 1,2-ETHANEDIOL | | Authors: | Zhu, J.-Y., Ember, S.W.J., Schonbrunn, E. | | Deposit date: | 2016-10-01 | | Release date: | 2017-08-09 | | Last modified: | 2019-12-04 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Identification of a Novel Class of BRD4 Inhibitors by Computational Screening and Binding Simulations.
ACS Omega, 2, 2017
|
|
5TI6 | | CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH INHIBITOR 8841881 | | Descriptor: | Bromodomain-containing protein 4, 2,6-difluoro-N-[3-(2-oxopyrrolidin-1-yl)phenyl]benzene-1-sulfonamide, 1,2-ETHANEDIOL | | Authors: | Zhu, J.-Y., Ember, S.W.J., Schonbrunn, E. | | Deposit date: | 2016-10-01 | | Release date: | 2017-08-09 | | Last modified: | 2019-12-04 | | Method: | X-RAY DIFFRACTION (1.704 Å) | | Cite: | Identification of a Novel Class of BRD4 Inhibitors by Computational Screening and Binding Simulations.
ACS Omega, 2, 2017
|
|
5TI7 | | CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH INHIBITOR 17528462 | | Descriptor: | Bromodomain-containing protein 4, 5-bromo-2-methoxy-N-(3-(2-oxopyrrolidin-1-yl)phenyl)benzenesulfonamide, 1,2-ETHANEDIOL | | Authors: | Zhu, J.-Y., Ember, S.W.J., Schonbrunn, E. | | Deposit date: | 2016-10-01 | | Release date: | 2017-08-09 | | Last modified: | 2019-12-04 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Identification of a Novel Class of BRD4 Inhibitors by Computational Screening and Binding Simulations.
ACS Omega, 2, 2017
|
|
5V5Y | | CRYSTAL STRUCTURE OF HUMAN WEE1 KINASE DOMAIN IN COMPLEX WITH MK1775 | | Descriptor: | Wee1-like protein kinase, 1-[6-(2-hydroxypropan-2-yl)pyridin-2-yl]-6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-(prop-2-en-1-yl)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one, DIMETHYL SULFOXIDE, ... | | Authors: | ZHU, J.-Y., SCHONBRUNN, E. | | Deposit date: | 2017-03-15 | | Release date: | 2017-08-23 | | Last modified: | 2019-12-11 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural Basis of Wee Kinases Functionality and Inactivation by Diverse Small Molecule Inhibitors.
J. Med. Chem., 60, 2017
|
|
5V67 | | CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH VOLASERTIB | | Descriptor: | Bromodomain-containing protein 4, N-{trans-4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl}-4-{[(7R)-7-ethyl-5-methyl-8-(1-methylethyl)-6-oxo-5,6,7,8-tetrahydropteridin-2-yl]amino}-3-methoxybenzamide, 1,2-ETHANEDIOL, ... | | Authors: | EMBER, S.W., ZHU, J.-Y., SCHONBRUNN, E. | | Deposit date: | 2017-03-16 | | Release date: | 2018-03-28 | | Last modified: | 2019-12-11 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Dual PLK1-BET bromodomain inhibitors
to be published
|
|
5VBO | | CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH LRRK2-IN-1 | | Descriptor: | Bromodomain-containing protein 4, 2-[(2-methoxy-4-{[4-(4-methylpiperazin-1-yl)piperidin-1-yl]carbonyl}phenyl)amino]-5,11-dimethyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one, CHLORIDE ION, ... | | Authors: | ZHU, J.-Y., SCHONBRUNN, E. | | Deposit date: | 2017-03-30 | | Release date: | 2018-04-04 | | Last modified: | 2019-12-11 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Potent Dual Brd-PLK1 inhibitors
to be published
|
|
5VBP | |
5VBQ | | CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRDT IN COMPLEX WITH BI2536 | | Descriptor: | Bromodomain testis-specific protein, 4-{[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-5,6,7,8-tetrahydropteridin-2-yl]amino}-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide, CHLORIDE ION, ... | | Authors: | EMBER, S.W., ZHU, J.-Y., SCHONBRUNN, E. | | Deposit date: | 2017-03-30 | | Release date: | 2018-04-04 | | Last modified: | 2019-12-11 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Dual Brd-PLK1 inhibitors
to be published
|
|
5VBR | | CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRDT IN COMPLEX WITH VOLASERTIB | | Descriptor: | Bromodomain testis-specific protein, N-{trans-4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl}-4-{[(7R)-7-ethyl-5-methyl-8-(1-methylethyl)-6-oxo-5,6,7,8-tetrahydropteridin-2-yl]amino}-3-methoxybenzamide, 1,2-ETHANEDIOL, ... | | Authors: | EMBER, S.W., ZHU, J.-Y., SCHONBRUNN, E. | | Deposit date: | 2017-03-30 | | Release date: | 2018-04-04 | | Last modified: | 2019-12-11 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Dual Brd-PLK1 INHIBITORS
to be published
|
|
5VC3 | | CRYSTAL STRUCTURE OF HUMAN WEE1 KINASE DOMAIN IN COMPLEX WITH BOSUTINIB | | Descriptor: | Wee1-like protein kinase, 4-[(2,4-dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile, 1,2-ETHANEDIOL, ... | | Authors: | Zhu, J.-Y., Schonbrunn, E. | | Deposit date: | 2017-03-30 | | Release date: | 2017-08-23 | | Last modified: | 2019-12-11 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Structural Basis of Wee Kinases Functionality and Inactivation by Diverse Small Molecule Inhibitors.
J. Med. Chem., 60, 2017
|
|
5VC4 | |
5VC5 | | CRYSTAL STRUCTURE OF HUMAN WEE1 KINASE DOMAIN IN COMPLEX WITH PD-166285 | | Descriptor: | Wee1-like protein kinase, 6-(2,6-dichlorophenyl)-2-({4-[2-(diethylamino)ethoxy]phenyl}amino)-8-methylpyrido[2,3-d]pyrimidin-7(8H)-one, 1,2-ETHANEDIOL, ... | | Authors: | Zhu, J.-Y., Schonbrunn, E. | | Deposit date: | 2017-03-31 | | Release date: | 2017-08-23 | | Last modified: | 2019-12-11 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Structural Basis of Wee Kinases Functionality and Inactivation by Diverse Small Molecule Inhibitors.
J. Med. Chem., 60, 2017
|
|
5VC6 | | CRYSTAL STRUCTURE OF HUMAN WEE1 KINASE DOMAIN IN COMPLEX WITH PHA-848125 | | Descriptor: | Wee1-like protein kinase, N,1,4,4-TETRAMETHYL-8-{[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]AMINO}-4,5-DIHYDRO-1H-PYRAZOLO[4,3-H]QUINAZOLINE-3-CARBOXAMIDE, 1,2-ETHANEDIOL | | Authors: | Zhu, J.-Y., Schonbrunn, E. | | Deposit date: | 2017-03-31 | | Release date: | 2017-08-23 | | Last modified: | 2019-12-11 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural Basis of Wee Kinases Functionality and Inactivation by Diverse Small Molecule Inhibitors.
J. Med. Chem., 60, 2017
|
|
