Author results

4E96
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CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH THE INHIBITOR PFI-1
Descriptor:Bromodomain-containing protein 4, 2-methoxy-N-(3-methyl-2-oxo-1,2,3,4-tetrahydroquinazolin-6-yl)benzenesulfonamide, SODIUM ION, ...
Authors:Filippakopoulos, P., Picaud, S., Felletar, I., Fedorov, O., von Delft, F., Arrowsmith, C.H., Edwards, A.M., Weigelt, J., Fish, P., Bunnage, M., Owen, D., Knapp, S., Cook, A., Structural Genomics Consortium (SGC)
Deposit date:2012-03-20
Release date:2012-04-18
Last modified:2013-02-27
Method:X-RAY DIFFRACTION (1.92 Å)
Cite:Identification of a chemical probe for bromo and extra C-terminal bromodomain inhibition through optimization of a fragment-derived hit.
J.Med.Chem., 55, 2012
4AI8
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FACTOR INHIBITING HIF-1 ALPHA IN COMPLEX WITH DAMINOZIDE
Descriptor:HYPOXIA-INDUCIBLE FACTOR 1-ALPHA INHIBITOR, SULFATE ION, GLYCEROL, ...
Authors:King, O.N.F., Chowdhury, R., Rose, N.R., McDonough, M.A., Clifton, I.J., Schofield, C.J., Kawamura, A.
Deposit date:2012-02-08
Release date:2012-10-03
Last modified:2019-02-06
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Plant growth regulator daminozide is a selective inhibitor of human KDM2/7 histone demethylases.
J. Med. Chem., 55, 2012
4AI9
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JMJD2A COMPLEXED WITH DAMINOZIDE
Descriptor:LYSINE-SPECIFIC DEMETHYLASE 4A, NICKEL (II) ION, ZINC ION, ...
Authors:Chowdhury, R., Schofield, C.J.
Deposit date:2012-02-08
Release date:2012-10-03
Last modified:2019-01-30
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Plant growth regulator daminozide is a selective inhibitor of human KDM2/7 histone demethylases.
J. Med. Chem., 55, 2012
4HBV
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CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH A QUINAZOLIN LIGAND
Descriptor:Bromodomain-containing protein 4, 1,2-ETHANEDIOL, 6-bromo-3-methyl-3,4-dihydroquinazolin-2(1H)-one
Authors:Filippakopoulos, P., Picaud, S., Qi, J., Felletar, I., von Delft, F., Bountra, C., Arrowsmith, C.H., Edwards, A., Fish, P.V., Bunnage, M.E., Cook, A.S., Owen, D.R., Knapp, S., Structural Genomics Consortium (SGC)
Deposit date:2012-09-28
Release date:2012-10-31
Last modified:2012-12-12
Method:X-RAY DIFFRACTION (1.63 Å)
Cite:Identification of a Chemical Probe for Bromo and Extra C-Terminal Bromodomain Inhibition through Optimization of a Fragment-Derived Hit.
J.Med.Chem., 55, 2012
4HBW
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CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH A QUINAZOLINE LIGAND
Descriptor:Bromodomain-containing protein 4, 1,2-ETHANEDIOL, N-ethyl-3-methyl-2-oxo-1,2,3,4-tetrahydroquinazoline-6-sulfonamide, ...
Authors:Filippakopoulos, P., Picaud, S., Qi, J., Felletar, I., von Delft, F., Bountra, C., Arrowsmith, C.H., Edwards, A., Fish, P.V., Bunnage, M.E., Cook, A.S., Owen, D.R., Knapp, S., Structural Genomics Consortium (SGC)
Deposit date:2012-09-28
Release date:2012-10-31
Last modified:2012-12-12
Method:X-RAY DIFFRACTION (1.69 Å)
Cite:Identification of a Chemical Probe for Bromo and Extra C-Terminal Bromodomain Inhibition through Optimization of a Fragment-Derived Hit.
J.Med.Chem., 55, 2012
4HBX
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CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH A QUINAZOLIN LIGAND
Descriptor:Bromodomain-containing protein 4, 3-methyl-6-(pyrrolidin-1-ylsulfonyl)-3,4-dihydroquinazolin-2(1H)-one
Authors:Filippakopoulos, P., Picaud, S., Qi, J., Felletar, I., von Delft, F., Bountra, C., Arrowsmith, C.H., Edwards, A., Fish, P.V., Bunnage, M.E., Cook, A.S., Owen, D.R., Knapp, S., Structural Genomics Consortium (SGC)
Deposit date:2012-09-28
Release date:2012-10-31
Last modified:2012-12-12
Method:X-RAY DIFFRACTION (1.62 Å)
Cite:Identification of a Chemical Probe for Bromo and Extra C-Terminal Bromodomain Inhibition through Optimization of a Fragment-Derived Hit.
J.Med.Chem., 55, 2012
4HBY
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CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH A QUINAZOLIN LIGAND
Descriptor:Bromodomain-containing protein 4, 3-methyl-2-oxo-N-phenyl-1,2,3,4-tetrahydroquinazoline-6-sulfonamide, 1,2-ETHANEDIOL
Authors:Filippakopoulos, P., Picaud, S., Qi, J., Felletar, I., von Delft, F., Bountra, C., Arrowsmith, C.H., Edwards, A., Fish, P.V., Bunnage, M.E., Cook, A.S., Owen, D.R., Knapp, S., Structural Genomics Consortium (SGC)
Deposit date:2012-09-28
Release date:2012-10-31
Last modified:2012-12-12
Method:X-RAY DIFFRACTION (1.59 Å)
Cite:Identification of a Chemical Probe for Bromo and Extra C-Terminal Bromodomain Inhibition through Optimization of a Fragment-Derived Hit.
J.Med.Chem., 55, 2012
4J0R
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CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH A 3,5-DIMETHYLISOXAZOL LIGAND
Descriptor:Bromodomain-containing protein 4, 1,2-ETHANEDIOL, 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(R)-hydroxy(phenyl)methyl]phenol, ...
Authors:Filippakopoulos, P., Picaud, S., Qi, J., Felletar, I., Hewings, D.S., von Delft, F., Conway, S.J., Bountra, C., Arrowsmith, C.H., Edwards, A., Knapp, S., Structural Genomics Consortium (SGC)
Deposit date:2013-01-31
Release date:2013-02-13
Last modified:2013-05-29
Method:X-RAY DIFFRACTION (1.72 Å)
Cite:Optimization of 3,5-dimethylisoxazole derivatives as potent bromodomain ligands.
J.Med.Chem., 56, 2013
4J0S
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CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH A 3,5-DIMETHYLISOXAZOL LIGAND
Descriptor:Bromodomain-containing protein 4, 1,2-ETHANEDIOL, 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(S)-hydroxy(phenyl)methyl]phenol
Authors:Filippakopoulos, P., Picaud, S., Qi, J., Felletar, I., Hewings, D.S., von Delft, F., Conway, S.J., Bountra, C., Arrowsmith, C.H., Edwards, A., Knapp, S., Structural Genomics Consortium (SGC)
Deposit date:2013-01-31
Release date:2013-02-13
Last modified:2013-05-29
Method:X-RAY DIFFRACTION (1.84 Å)
Cite:Optimization of 3,5-dimethylisoxazole derivatives as potent bromodomain ligands.
J.Med.Chem., 56, 2013
4BIO
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FACTOR INHIBITING HIF-1 ALPHA IN COMPLEX WITH 8-HYDROXYQUINOLINE-5- CARBOXYLIC ACID
Descriptor:HYPOXIA-INDUCIBLE FACTOR 1-ALPHA INHIBITOR, FE (III) ION, 8-hydroxyquinoline-5-carboxylic acid, ...
Authors:Chowdhury, R., Schofield, C.J.
Deposit date:2013-04-12
Release date:2013-04-24
Last modified:2019-01-30
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:5-Carboxy-8-hydroxyquinoline is a Broad Spectrum 2-Oxoglutarate Oxygenase Inhibitor which Causes Iron Translocation.
Chem Sci, 4, 2013
4BW5
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CRYSTAL STRUCTURE OF HUMAN TWO PORE DOMAIN POTASSIUM ION CHANNEL TREK2 (K2P10.1)
Descriptor:POTASSIUM CHANNEL SUBFAMILY K MEMBER 10, POTASSIUM ION, CADMIUM ION, ...
Authors:Pike, A.C.W., Dong, Y.Y., Dong, L., Quigley, A., Shrestha, L., Mukhopadhyay, S., Strain-Damerell, C., Goubin, S., Grieben, M., Shintre, C.A., Mackenzie, A., Vollmar, M., von Delft, F., Arrowsmith, C.H., Edwards, A.M., Bountra, C., Burgess-Brown, N., Carpenter, E.P.
Deposit date:2013-06-30
Release date:2013-07-31
Last modified:2019-03-06
Method:X-RAY DIFFRACTION (3.2 Å)
Cite:K2P Channel Gating Mechanisms Revealed by Structures of Trek-2 and a Complex with Prozac
Science, 347, 2015
4C8B
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STRUCTURE OF THE KINASE DOMAIN OF HUMAN RIPK2 IN COMPLEX WITH PONATINIB
Descriptor:RECEPTOR-INTERACTING SERINE/THREONINE-PROTEIN KINASE 2, 3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzamide, 1,2-ETHANEDIOL
Authors:Canning, P., Krojer, T., Bradley, A., Mahajan, P., Goubin, S., von Delft, F., Arrowsmith, C.H., Edwards, A.M., Bountra, C., Bullock, A.
Deposit date:2013-09-30
Release date:2013-10-16
Last modified:2017-10-25
Method:X-RAY DIFFRACTION (2.75 Å)
Cite:Inflammatory Signaling by NOD-RIPK2 Is Inhibited by Clinically Relevant Type II Kinase Inhibitors.
Chem. Biol., 22, 2015
4MR3
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CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH A QUINAZOLINONE LIGAND (RVX-OH)
Descriptor:Bromodomain-containing protein 4, 1,2-ETHANEDIOL, 2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5,7-dimethoxyquinazolin-4(3H)-one
Authors:Filippakopoulos, P., Picaud, S., Felletar, I., Martin, S., Fedorov, O., von Delft, F., Arrowsmith, C.H., Edwards, A.M., Weigelt, J., Bountra, C., Knapp, S., Structural Genomics Consortium (SGC)
Deposit date:2013-09-17
Release date:2013-11-27
Last modified:2014-01-22
Method:X-RAY DIFFRACTION (1.68 Å)
Cite:RVX-208, an inhibitor of BET transcriptional regulators with selectivity for the second bromodomain.
Proc.Natl.Acad.Sci.USA, 110, 2013
4MR4
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CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH A QUINAZOLINONE LIGAND (RVX-208)
Descriptor:Bromodomain-containing protein 4, 1,2-ETHANEDIOL, 2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5,7-dimethoxyquinazolin-4(3H)-one
Authors:Filippakopoulos, P., Picaud, S., Felletar, I., Martin, S., Fedorov, O., von Delft, F., Arrowsmith, C.H., Edwards, A.M., Weigelt, J., Bountra, C., Knapp, S., Structural Genomics Consortium (SGC)
Deposit date:2013-09-17
Release date:2013-11-27
Last modified:2014-01-22
Method:X-RAY DIFFRACTION (1.66 Å)
Cite:RVX-208, an inhibitor of BET transcriptional regulators with selectivity for the second bromodomain.
Proc.Natl.Acad.Sci.USA, 110, 2013
4MR5
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CRYSTAL STRUCTURE OF THE SECOND BROMODOMAIN OF HUMAN BRD2 IN COMPLEX WITH A QUINAZOLINONE LIGAND (RVX-OH)
Descriptor:Bromodomain-containing protein 2, 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, ...
Authors:Filippakopoulos, P., Picaud, S., Felletar, I., Martin, S., Fedorov, O., von Delft, F., Arrowsmith, C.H., Edwards, A.M., Weigelt, J., Bountra, C., Knapp, S., Structural Genomics Consortium (SGC)
Deposit date:2013-09-17
Release date:2013-11-27
Last modified:2014-01-22
Method:X-RAY DIFFRACTION (1.63 Å)
Cite:RVX-208, an inhibitor of BET transcriptional regulators with selectivity for the second bromodomain.
Proc.Natl.Acad.Sci.USA, 110, 2013
4MR6
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CRYSTAL STRUCTURE OF THE SECOND BROMODOMAIN OF HUMAN BRD2 IN COMPLEX WITH A QUINAZOLINONE LIGAND (RVX-208)
Descriptor:Bromodomain-containing protein 2, 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, ...
Authors:Filippakopoulos, P., Picaud, S., Felletar, I., Martin, S., Fedorov, O., von Delft, F., Arrowsmith, C.H., Edwards, A.M., Weigelt, J., Bountra, C., Knapp, S., Structural Genomics Consortium (SGC)
Deposit date:2013-09-17
Release date:2013-11-27
Last modified:2014-01-22
Method:X-RAY DIFFRACTION (1.67 Å)
Cite:RVX-208, an inhibitor of BET transcriptional regulators with selectivity for the second bromodomain.
Proc.Natl.Acad.Sci.USA, 110, 2013
4BIS
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JMJD2A COMPLEXED WITH 8-HYDROXYQUINOLINE-4-CARBOXYLIC ACID
Descriptor:LYSINE-SPECIFIC DEMETHYLASE 4A, NICKEL (II) ION, ZINC ION, ...
Authors:Chowdhury, R., Thinnes, C., Schofield, C.J.
Deposit date:2013-04-12
Release date:2014-02-05
Last modified:2019-05-08
Method:X-RAY DIFFRACTION (2.493 Å)
Cite:5-Carboxy-8-hydroxyquinoline is a Broad Spectrum 2-Oxoglutarate Oxygenase Inhibitor which Causes Iron Translocation.
Chem Sci, 4, 2013
4NXJ
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CRYSTAL STRUCTURE OF PF3D7_1475600, A BROMODOMAIN FROM PLASMODIUM FALCIPARUM
Descriptor:Bromodomain protein
Authors:Wernimont, A.K., Loppnau, P., Knapp, S., Fonseca, M., Brennan, P.E., Dong, A., Walker, J.R., Arrowsmith, C.H., Edwards, A.M., Bountra, C., Hui, R., Hutchinson, A., Structural Genomics Consortium (SGC)
Deposit date:2013-12-09
Release date:2014-03-19
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (2.18 Å)
Cite:Crystal Structure of PF3D7_1475600, a bromodomain from Plasmodium Falciparum
TO BE PUBLISHED
4PY6
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CRYSTAL STRUCTURE OF BROMODOMAIN OF PFA0510W FROM PLASMODIUM FALCIPARUM
Descriptor:Bromodomain protein, putative, 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, ...
Authors:Fonseca, M., Tallant, C., Hutchinson, A., Savitsky, P., Krojer, T., Filippakopoulos, P., Loppnau, P., Brennan, P.E., von Delft, F., Dong, A., Josling, G.A., Duffy, M.F., Arrowsmith, C.H., Bountra, C., Hui, R., Knapp, S., Wernimont, A.K., Structural Genomics Consortium (SGC)
Deposit date:2014-03-26
Release date:2014-04-30
Last modified:2014-05-07
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Crystal Structure of bromodomain of PFA0510w from Plasmodium Falciparum
To be Published
4UF0
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CRYSTAL STRUCTURE OF JMJC DOMAIN OF HUMAN HISTONE DEMETHYLASE UTY IN COMPLEX WITH EPITHERAPUETIC COMPOUND 2-(((2-((2-(DIMETHYLAMINO)ETHYL) (ETHYL)AMINO)-2-OXOETHYL)AMINO)METHYL)ISONICOTINIC ACID.
Descriptor:HISTONE DEMETHYLASE UTY, FE (II) ION, 2-{[(2-{[(E)-2-(dimethylamino)ethenyl](ethyl)amino}-2-oxoethyl)amino]methyl}pyridine-4-carboxylic acid, ...
Authors:Srikannathasan, V., Johansson, C., Gileadi, C., Tobias, K., Kopec, J., von Delft, F., Arrowsmith, C.H., Bountra, C., Edwards, A., Oppermann, U.
Deposit date:2014-12-22
Release date:2015-01-14
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (1.78 Å)
Cite:Structural Analysis of Human Kdm5B Guides Histone Demethylase Inhibitor Development.
Nat.Chem.Biol., 12, 2016
4XDJ
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CRYSTAL STRUCTURE OF HUMAN TWO PORE DOMAIN POTASSIUM ION CHANNEL TREK2 (K2P10.1) IN AN ALTERNATE CONFORMATION (FORM 2)
Descriptor:POTASSIUM CHANNEL SUBFAMILY K MEMBER 10, POTASSIUM ION, 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, ...
Authors:Pike, A.C.W., Dong, Y.Y., Mackenzie, A., Mukhopadhyay, S., Arrowsmith, C.H., Edwards, A.M., Bountra, C., Burgess-Brown, N.A., Carpenter, E.P., Structural Genomics Consortium (SGC)
Deposit date:2014-12-19
Release date:2015-03-18
Last modified:2015-04-01
Method:X-RAY DIFFRACTION (3.8 Å)
Cite:K2P channel gating mechanisms revealed by structures of TREK-2 and a complex with Prozac.
Science, 347, 2015
4XDK
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CRYSTAL STRUCTURE OF HUMAN TWO PORE DOMAIN POTASSIUM ION CHANNEL TREK2 (K2P10.1) IN COMPLEX WITH NORFLUOXETINE
Descriptor:Potassium channel subfamily K member 10, POTASSIUM ION, 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, ...
Authors:Pike, A.C.W., Dong, Y.Y., Mackenzie, A., Mukhopadhyay, S., Arrowsmith, C.H., Edwards, A.M., Bountra, C., Burgess-Brown, N.A., Carpenter, E.P., Structural Genomics Consortium (SGC)
Deposit date:2014-12-19
Release date:2015-03-18
Last modified:2018-01-10
Method:X-RAY DIFFRACTION (3.6 Å)
Cite:K2P channel gating mechanisms revealed by structures of TREK-2 and a complex with Prozac.
Science, 347, 2015
4XDL
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CRYSTAL STRUCTURE OF HUMAN TWO PORE DOMAIN POTASSIUM ION CHANNEL TREK2 (K2P10.1) IN COMPLEX WITH A BROMINATED FLUOXETINE DERIVATIVE.
Descriptor:Potassium channel subfamily K member 10, POTASSIUM ION, 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, ...
Authors:Mackenzie, A., Pike, A.C.W., Dong, Y.Y., Mukhopadhyay, S., Ruda, G.F., Brennan, P.E., Arrowsmith, C.H., Edwards, A.M., Bountra, C., Burgess-Brown, N.A., Carpenter, E.P., Structural Genomics Consortium (SGC)
Deposit date:2014-12-19
Release date:2015-03-18
Last modified:2018-01-10
Method:X-RAY DIFFRACTION (3.5 Å)
Cite:K2P channel gating mechanisms revealed by structures of TREK-2 and a complex with Prozac.
Science, 347, 2015
5A1F
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CRYSTAL STRUCTURE OF THE CATALYTIC DOMAIN OF PLU1 IN COMPLEX WITH N-OXALYLGLYCINE.
Descriptor:LYSINE-SPECIFIC DEMETHYLASE 5B, ZINC ION, N-OXALYLGLYCINE, ...
Authors:Srikannathasan, V., Johansson, C., Strain-Damerell, C., Gileadi, C., Szykowska, A., Kupinska, K., Kopec, J., Krojer, T., Steuber, H., von Delft, F., Burgess-Brown, N.A., Arrowsmith, C.H., Bountra, C., Edwards, A.M., Oppermann, U.
Deposit date:2015-04-29
Release date:2015-05-06
Last modified:2016-06-29
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structural Analysis of Human Kdm5B Guides Histone Demethylase Inhibitor Development.
Nat.Chem.Biol., 12, 2016
4Z6H
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CRYSTAL STRUCTURE OF BRD9 BROMODOMAIN IN COMPLEX WITH A VALEROLACTAM QUINOLONE LIGAND
Descriptor:Bromodomain-containing protein 9, 1,4-dimethyl-7-(2-oxopiperidin-1-yl)quinolin-2(1H)-one
Authors:Tallant, C., Structural Genomics Consortium (SGC), Clark, P.G.K., Vieira, L.C.C., Krojer, T., Nunez-Alonso, G., Picaud, S., Fedorov, O., Dixon, D.J., von Delft, F., Arrowsmith, C.H., Edwards, A.M., Bountra, C., Brennan, P.E., Knapp, S.
Deposit date:2015-04-05
Release date:2015-05-20
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:LP99: Discovery and Synthesis of the First Selective BRD7/9 Bromodomain Inhibitor.
Angew.Chem.Int.Ed.Engl., 54, 2015