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5A81
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CRYSTAL STRUCTURE OF HUMAN ATAD2 BROMODOMAIN IN COMPLEX WITH 8-(3R,4R) -3-(CYCLOHEXYLMETHOXY)PIPERIDIN-4-YL-AMINO-3-METHYL-1,2-DIHYDRO-1,7- NAPHTHYRIDIN-2-ONE
Descriptor:ATPASE FAMILY AAA DOMAIN-CONTAINING PROTEIN 2, 1,2-ETHANEDIOL, (3R,4R)-3-(cyclohexylmethoxy)piperidin-4-yl]amino}-3-methyl-1,2-dihydro-1,7-naphthyridin-2-one, ...
Authors:Chung, C., Bamborough, P., Demont, E.
Deposit date:2015-07-11
Release date:2015-08-12
Last modified:2015-08-26
Method:X-RAY DIFFRACTION (2.03 Å)
Cite:Structure-Based Optimization of Naphthyridones Into Potent Atad2 Bromodomain Inhibitors.
J.Med.Chem., 58, 2015
5A82
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CRYSTAL STRUCTURE OF HUMAN ATAD2 BROMODOMAIN IN COMPLEX WITH 4-(3R,4R) -4-(3-METHYL-2-OXO-1,2-DIHYDRO-1,7-NAPHTHYRIDIN-8-YL)AMINOPIPERIDIN-3- YLOXYMETHYL)-1-THIANE-1,1-DIONE
Descriptor:ATPASE FAMILY AAA DOMAIN-CONTAINING PROTEIN 2, 1,2-ETHANEDIOL, 8-[[(3R,4R)-3-[[1,1-bis(oxidanylidene)thian-4-yl]methoxy]piperidin-4-yl]amino]-3-methyl-1H-1,7-naphthyridin-2-one, ...
Authors:Chung, C., Bamborough, P., Demont, E.
Deposit date:2015-07-11
Release date:2015-08-12
Last modified:2015-08-26
Method:X-RAY DIFFRACTION (1.86 Å)
Cite:Structure-Based Optimization of Naphthyridones Into Potent Atad2 Bromodomain Inhibitors.
J.Med.Chem., 58, 2015
5A83
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CRYSTAL STRUCTURE OF HUMAN ATAD2 BROMODOMAIN IN COMPLEX WITH 4-((3R, 4R)-4-3-METHYL-5-(5-METHYLPYRIDIN-3-YL)-2-OXO-1,2-DIHYDROQUINOLIN-8- YL-AMINOPIPERIDIN-3-YLOXYMETHYL)-1-THIANE-1,1-DIONE
Descriptor:ATPASE FAMILY AAA DOMAIN-CONTAINING PROTEIN 2, 1,2-ETHANEDIOL, 8-[[(3R,4R)-3-[[1,1-bis(oxidanylidene)thian-4-yl]methoxy]piperidin-4-yl]amino]-3-methyl-5-(5-methylpyridin-3-yl)-1H-quinolin-2-one, ...
Authors:Chung, C., Bamborough, P., Demont, E.
Deposit date:2015-07-11
Release date:2015-08-12
Last modified:2019-05-15
Method:X-RAY DIFFRACTION (2.09 Å)
Cite:Structure-Based Optimization of Naphthyridones Into Potent Atad2 Bromodomain Inhibitors.
J.Med.Chem., 58, 2015
5A85
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N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 8-(3R,4R)-3-(CYCLOHEXYLMETHOXY)PIPERIDIN-4-YLAMINO-3-METHYL-1,2-DIHYDRO-1,7- NAPHTHYRIDIN-2-ONE
Descriptor:BROMODOMAIN-CONTAINING PROTEIN 4, 1,2-ETHANEDIOL, (3R,4R)-3-(cyclohexylmethoxy)piperidin-4-yl]amino}-3-methyl-1,2-dihydro-1,7-naphthyridin-2-one
Authors:Chung, C., Bamborough, P., Demont, E.
Deposit date:2015-07-11
Release date:2015-08-12
Last modified:2015-08-26
Method:X-RAY DIFFRACTION (1.72 Å)
Cite:Structure-Based Optimization of Naphthyridones Into Potent Atad2 Bromodomain Inhibitors.
J.Med.Chem., 58, 2015
5LJ1
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N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 8-(((3R,4R,5S)-3-((4,4-DIFLUOROCYCLOHEXYL)METHOXY)-5-METHOXYPIPERIDIN-4-YL)AMINO)-3-METHYL-5-(5-METHYLPYRIDIN-3-YL)-1,7-NAPHTHYRIDIN-2(1H)-ONE
Descriptor:Bromodomain-containing protein 4, 1,2-ETHANEDIOL, 8-(((3R,4R,5S)-3-((4,4-difluorocyclohexyl)methoxy)-5-methoxypiperidin-4-yl)amino)-3-methyl-5-(5-methylpyridin-3-yl)-1,7-naphthyridin-2(1H)-one
Authors:Chung, C., Bamborough, P., Demont, E.
Deposit date:2016-07-17
Release date:2016-08-31
Last modified:2016-09-14
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:A Chemical Probe for the ATAD2 Bromodomain.
Angew.Chem.Int.Ed.Engl., 55, 2016
5LJ2
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N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 5-(5-AMINOPYRIDIN-3-YL)-8-(((3R,4R)-3-((1,1-DIOXIDOTETRAHYDRO-2H-THIOPYRAN-4-YL)METHOXY)PIPERIDIN-4-YL)AMINO)-3-METHYL-1,7-NAPHTHYRIDIN-2(1H)-ONE
Descriptor:Bromodomain-containing protein 4, 1,2-ETHANEDIOL, 5-(5-aminopyridin-3-yl)-8-(((3R,4R)-3-((1,1-dioxidotetrahydro-2H-thiopyran-4-yl)methoxy)piperidin-4-yl)amino)-3-methyl-1,7-naphthyridin-2(1H)-one
Authors:Chung, C., Bamborough, P., Demont, E.
Deposit date:2016-07-17
Release date:2016-08-31
Last modified:2016-09-14
Method:X-RAY DIFFRACTION (1.19 Å)
Cite:A Chemical Probe for the ATAD2 Bromodomain.
Angew.Chem.Int.Ed.Engl., 55, 2016
4A9M
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N-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH N-CYCLOPENTYL-5-(3,5- DIMETHYL-1,2-OXAZOL-4-YL)-2-METHYLBENZENE-1-SULFONAMIDE
Descriptor:BROMODOMAIN CONTAINING 2, N-cyclopentyl-5-(3,5-dimethylisoxazol-4-yl)-2-methylbenzenesulfonamide, SULFATE ION
Authors:Chung, C., Bamborough, P.
Deposit date:2011-11-26
Release date:2012-02-08
Method:X-RAY DIFFRACTION (2.06 Å)
Cite:Fragment-Based Discovery of Bromodomain Inhibitors Part 2: Optimization of Phenylisoxazole Sulfonamides.
J.Med.Chem., 55, 2012
4A9N
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N-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH N-CYCLOPROPYL-5-(3,5- DIMETHYL-1,2-OXAZOL-4-YL)-2-METHYLBENZENE-1-SULFONAMIDE
Descriptor:BROMODOMAIN CONTAINING 2, 1,2-ETHANEDIOL, N-CYCLOPROP-2-EN-1-YL-5-(3,5-DIMETHYL-1,2-OXAZOL-4-YL)-2-METHYL-BENZENESULFONAMIDE, ...
Authors:Chung, C., Bamborough, P.
Deposit date:2011-11-26
Release date:2012-02-08
Last modified:2019-05-08
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Fragment-Based Discovery of Bromodomain Inhibitors Part 2: Optimization of Phenylisoxazole Sulfonamides.
J.Med.Chem., 55, 2012
4A9O
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N-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 5 ETHYL-3-METHYL-4-PHENYL-1, 2-OXAZOLE
Descriptor:BROMODOMAIN CONTAINING 2, 1,2-ETHANEDIOL, 5-ETHYL-3-METHYL-4-PHENYL-1,2-OXAZOLE, ...
Authors:Chung, C.W., Bamborough, P.
Deposit date:2011-11-26
Release date:2012-02-08
Method:X-RAY DIFFRACTION (1.78 Å)
Cite:Fragment-Based Discovery of Bromodomain Inhibitors Part 2: Optimization of Phenylisoxazole Sulfonamides.
J.Med.Chem., 55, 2012
4ALH
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N-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 3,5 DIMETHYL-4-PHENYL-1,2- OXAZOLE
Descriptor:BROMODOMAIN CONTAINING 2, 1,2-ETHANEDIOL, 3,5 DIMETHYL-4-PHENYL-1,2-OXAZOLE, ...
Authors:Chung, C.W., Bamborough, P.
Deposit date:2012-03-03
Release date:2012-04-11
Last modified:2019-05-15
Method:X-RAY DIFFRACTION (1.97 Å)
Cite:Fragment-Based Discovery of Bromodomain Inhibitors Part 2: Optimization of Phenylisoxazole Sulfonamides.
J.Med.Chem., 55, 2012
3ZRK
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IDENTIFICATION OF 2-(4-PYRIDYL)THIENOPYRIDINONES AS GSK-3BETA INHIBITORS
Descriptor:GLYCOGEN SYNTHASE KINASE-3 BETA, PROTO-ONCOGENE FRAT1, SULFATE ION, ...
Authors:Gentile, G., Bernasconi, G., Pozzan, A., Merlo, G., Marzorati, P., Bamborough, P., Bax, B., Bridges, A., Brough, C., Carter, P., Cutler, G., Neu, M., Takada, M.
Deposit date:2011-06-16
Release date:2011-06-29
Last modified:2012-04-25
Method:X-RAY DIFFRACTION (2.37 Å)
Cite:Identification of 2-(4-Pyridyl)Thienopyridinones as Gsk-3Beta Inhibitors.
Bioorg.Med.Chem.Lett., 21, 2011
3ZRL
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IDENTIFICATION OF 2-(4-PYRIDYL)THIENOPYRIDINONES AS GSK-3BETA INHIBITORS
Descriptor:GLYCOGEN SYNTHASE KINASE-3 BETA, PROTO-ONCOGENE FRAT1, SULFATE ION, ...
Authors:Gentile, G., Bernasconi, G., Pozzan, A., Merlo, G., Marzorati, P., Bamborough, P., Bax, B., Bridges, A., Brough, C., Carter, P., Cutler, G., Neu, M., Takada, M.
Deposit date:2011-06-17
Release date:2011-06-29
Last modified:2012-04-25
Method:X-RAY DIFFRACTION (2.48 Å)
Cite:Identification of 2-(4-Pyridyl)Thienopyridinones as Gsk-3Beta Inhibitors.
Bioorg.Med.Chem.Lett., 21, 2011
3ZRM
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IDENTIFICATION OF 2-(4-PYRIDYL)THIENOPYRIDINONES AS GSK-3BETA INHIBITORS
Descriptor:GLYCOGEN SYNTHASE KINASE-3 BETA, PROTO-ONCOGENE FRAT1, SULFATE ION, ...
Authors:Gentile, G., Bernasconi, G., Pozzan, A., Merlo, G., Marzorati, P., Bamborough, P., Bax, B., Bridges, A., Brough, C., Carter, P., Cutler, G., Neu, M., Takada, M.
Deposit date:2011-06-17
Release date:2011-06-29
Last modified:2012-04-25
Method:X-RAY DIFFRACTION (2.49 Å)
Cite:Identification of 2-(4-Pyridyl)Thienopyridinones as Gsk-3Beta Inhibitors.
Bioorg.Med.Chem.Lett., 21, 2011
4AFJ
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5-ARYL-4-CARBOXAMIDE-1,3-OXAZOLES: POTENT AND SELECTIVE GSK-3 INHIBITORS
Descriptor:GLYCOGEN SYNTHASE KINASE-3 BETA, PROTO-ONCOGENE FRAT1, SULFATE ION, ...
Authors:Gentile, G., Merlo, G., Pozzan, A., Bernasconi, G., Bax, B., Bamborough, P., Bridges, A., Carter, P., Neu, M., Yao, G., Brough, C., Cutler, G., Coffin, A., Belyanskaya, S.
Deposit date:2012-01-19
Release date:2012-02-29
Last modified:2019-05-08
Method:X-RAY DIFFRACTION (1.98 Å)
Cite:5-Aryl-4-Carboxamide-1,3-Oxazoles: Potent and Selective Gsk-3 Inhibitors.
Bioorg.Med.Chem.Lett., 22, 2012
4BW1
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THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH 3,5 DIMETHYLISOXAXOLE LIGAND
Descriptor:BROMODOMAIN-CONTAINING PROTEIN 4, 1,2-ETHANEDIOL, 4-[(2-tert-butylphenyl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-3-carboxylic acid
Authors:Chung, C., Mirguet, O., Lamotte, Y., Bamborough, P., Delannee, D., Bouillot, A., Gellibert, F., Krysa, G., Lewis, A., Witherington, J., Huet, P., Dudit, Y., Trottet, L., Nicodeme, E.
Deposit date:2013-06-29
Release date:2013-09-11
Last modified:2014-03-19
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Naphthyridines as Novel Bet Family Bromodomain Inhibitors.
Chemmedchem, 9, 2014
4BW2
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THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH 3,5 DIMETHYLISOXAXOLE LIGAND
Descriptor:BROMODOMAIN-CONTAINING PROTEIN 4, 1,2-ETHANEDIOL, 4-((2-(TERT-BUTYL)PHENYL)AMINO)-7-(3,5-dimethylisoxazol-4-yl)-1,8-naphthyridine-3-carboxylic acid
Authors:Chung, C., Mirguet, O., Lamotte, Y., Bamborough, P., Delannee, D., Bouillot, A., Gellibert, F., Krysa, G., Lewis, A., Witherington, J., Huet, P., Dudit, Y., Trottet, L., Nicodeme, E.
Deposit date:2013-06-29
Release date:2013-09-11
Last modified:2014-03-19
Method:X-RAY DIFFRACTION (1.92 Å)
Cite:Naphthyridines as Novel Bet Family Bromodomain Inhibitors.
Chemmedchem, 9, 2014
4BW3
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THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH 3,5 DIMETHYLISOXAXOLE LIGAND
Descriptor:BROMODOMAIN-CONTAINING PROTEIN 4, 1,2-ETHANEDIOL, 4-((2-(tert-butyl)phenyl)amino)-7-(3,5-dimethylisoxazol-4-yl)-6-methoxy-1,5-naphthyridine-3-carboxylic acid
Authors:Chung, C., Mirguet, O., Lamotte, Y., Bamborough, P., Delannee, D., Bouillot, A., Gellibert, F., Krysa, G., Lewis, A., Witherington, J., Huet, P., Dudit, Y., Trottet, L., Nicodeme, E.
Deposit date:2013-06-29
Release date:2013-09-11
Last modified:2014-03-19
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Naphthyridines as Novel Bet Family Bromodomain Inhibitors.
Chemmedchem, 9, 2014
4BW4
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THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH 3,5 DIMETHYLISOXAXOLE LIGAND
Descriptor:BROMODOMAIN-CONTAINING PROTEIN 4, 7-(3,5-dimethylisoxazol-4-yl)-8-methoxy-1-(2-(trifluoromethoxy)phenyl)-1h-imidazo[4,5-c][1,5]naphthyridin-2(3h)-one
Authors:Chung, C., Mirguet, O., Lamotte, Y., Bamborough, P., Delannee, D., Bouillot, A., Gellibert, F., Krysa, G., Lewis, A., Witherington, J., Huet, P., Dudit, Y., Trottet, L., Nicodeme, E.
Deposit date:2013-06-29
Release date:2013-09-11
Last modified:2014-03-19
Method:X-RAY DIFFRACTION (1.67 Å)
Cite:Naphthyridines as Novel Bet Family Bromodomain Inhibitors.
Chemmedchem, 9, 2014
4AWI
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HUMAN JNK1ALPHA KINASE WITH 4-PHENYL-7-AZAINDOLE IKK2 INHIBITOR.
Descriptor:MITOGEN-ACTIVATED PROTEIN KINASE 8, N-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)-4-[2-(1-methylethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide, SULFATE ION
Authors:Chung, C., Vicentini, G., Liddle, J., Bamborough, P.
Deposit date:2012-06-03
Release date:2013-05-01
Last modified:2014-07-30
Method:X-RAY DIFFRACTION (1.91 Å)
Cite:4-Phenyl-7-Azaindoles as Potent, Selective and Bioavailable Ikk2 Inhibitors Demonstrating Good in Vivo Efficacy.
Bioorg.Med.Chem.Lett., 22, 2012
4UIT
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BROMODOMAIN OF HUMAN BRD9 WITH 7-(3,4-DIMETHOXYPHENYL)-2-(4- METHANESULFONYLPIPERAZINE-1-CARBONYL)-5-METHYL-4H,5H-THIENO-3,2-C- PYRIDIN-4-ONE
Descriptor:BROMODOMAIN-CONTAINING PROTEIN 9, 7-(3,4-dimethoxyphenyl)-5-methyl-2-(4-methylsulfonylpiperazin-1-yl)carbonyl-thieno[3,2-c]pyridin-4-one
Authors:Chung, C., Theodoulou, N.T., Bamborough, P., Humphreys, P.G.
Deposit date:2015-04-03
Release date:2015-04-22
Last modified:2019-05-15
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:The Discovery of I-Brd9, a Selective Cell Active Chemical Probe for Bromodomain Containing Protein 9 Inhibition.
J.Med.Chem., 59, 2016
4UIU
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BROMODOMAIN OF HUMAN BRD9 WITH 7-(3,4-DIMETHOXYPHENYL)-N-(1,1-DIOXO-1- THIAN-4-YL)-5-METHYL-4-OXO-4H,5H-THIENO-3,2-C-PYRIDINE-2-CARBOXAMIDE
Descriptor:BROMODOMAIN-CONTAINING PROTEIN 9, N-[1,1-bis(oxidanylidene)thian-4-yl]-7-(3,4-dimethoxyphenyl)-5-methyl-4-oxidanylidene-thieno[3,2-c]pyridine-2-carboxamide
Authors:Chung, C., Theodoulou, N.T., Bamborough, P., Humphreys, P.G.
Deposit date:2015-04-03
Release date:2015-04-22
Last modified:2016-03-09
Method:X-RAY DIFFRACTION (1.64 Å)
Cite:The Discovery of I-Brd9, a Selective Cell Active Chemical Probe for Bromodomain Containing Protein 9 Inhibition.
J.Med.Chem., 59, 2016
4UIV
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BROMODOMAIN OF HUMAN BRD9 WITH N-(1,1-DIOXO-1-THIAN-4-YL)-5-METHYL-4- OXO-7-3-(TRIFLUOROMETHYL)PHENYL-4H,5H-THIENO-3,2-C-PYRIDINE-2- CARBOXIMIDAMIDE
Descriptor:BROMODOMAIN-CONTAINING PROTEIN 9, 1,2-ETHANEDIOL, N-(1,1-dioxo-1-thian-4-yl)-5-methyl-4-oxo-7-3-(trifluoromethyl)phenyl-4H,5H-thieno-3,2-c-pyridine-2-carboximidamide
Authors:Chung, C., Theodoulou, N.T., Bamborough, P., Humphreys, P.G.
Deposit date:2015-04-03
Release date:2015-04-22
Last modified:2019-05-15
Method:X-RAY DIFFRACTION (1.72 Å)
Cite:The Discovery of I-Brd9, a Selective Cell Active Chemical Probe for Bromodomain Containing Protein 9 Inhibition.
J.Med.Chem., 59, 2016
4UIW
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BROMODOMAIN OF HUMAN BRD9 WITH N-(1,1-DIOXO-1-THIAN-4-YL)-5-ETHYL-4- OXO-7-3-(TRIFLUOROMETHYL)PHENYL-4H,5H-THIENO-3,2-C-PYRIDINE-2- CARBOXIMIDAMIDE
Descriptor:BROMODOMAIN-CONTAINING PROTEIN 9, 1,2-ETHANEDIOL, N'-[1,1-bis(oxidanylidene)thian-4-yl]-5-ethyl-4-oxidanylidene-7-[3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-2-carboximidamide
Authors:Chung, C., Theodoulou, N.T., Bamborough, P., Humphreys, P.G.
Deposit date:2015-04-03
Release date:2015-04-22
Last modified:2019-05-15
Method:X-RAY DIFFRACTION (1.73 Å)
Cite:The Discovery of I-Brd9, a Selective Cell Active Chemical Probe for Bromodomain Containing Protein 9 Inhibition.
J.Med.Chem., 59, 2016
4UIX
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N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 7-(3,4-DIMETHOXYPHENYL)-N-(1,1-DIOXO-1-THIAN-4-YL)-5-METHYL-4-OXO-4H,5H-THIENO-3,2-C-PYRIDINE-2- CARBOXAMIDE
Descriptor:BROMODOMAIN-CONTAINING PROTEIN 4, CALCIUM ION, 1,2-ETHANEDIOL, ...
Authors:Chung, C., Theodoulou, N.T., Bamborough, P., Humphreys, P.G.
Deposit date:2015-04-03
Release date:2015-04-22
Last modified:2019-05-15
Method:X-RAY DIFFRACTION (1.58 Å)
Cite:The Discovery of I-Brd9, a Selective Cell Active Chemical Probe for Bromodomain Containing Protein 9 Inhibition.
J.Med.Chem., 59, 2016
4UIY
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N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH N-(1,1-DIOXO-1-THIAN-4-YL)- 5-METHYL-4-OXO-7-3-(TRIFLUOROMETHYL)PHENYL-4H,5H-THIENO-3,2-C- PYRIDINE-2-CARBOXIMIDAMIDE
Descriptor:BROMODOMAIN-CONTAINING PROTEIN 4, 1,2-ETHANEDIOL, N-[1,1-bis(oxidanylidene)thian-4-yl]-5-methyl-4-oxidanylidene-7-[3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-2-carboximidamide
Authors:Chung, C., Theodoulou, N.T., Bamborough, P., Humphreys, P.G.
Deposit date:2015-04-03
Release date:2015-04-22
Last modified:2017-09-27
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:The Discovery of I-Brd9, a Selective Cell Active Chemical Probe for Bromodomain Containing Protein 9 Inhibition.
J.Med.Chem., 59, 2016