Author results

3RVH
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CRYSTAL STRUCTURE OF JMJD2A COMPLEXED WITH INHIBITOR
Descriptor:Lysine-specific demethylase 4A, NICKEL (II) ION, ZINC ION, ...
Authors:King, O.N.F., Maloney, D.J., Tumber, A., Rai, G., Jadhav, A., Clifton, I.J., Heightman, T.D., Simeonov, A., McDonough, M.A., Schofield, C.J.
Deposit date:2011-05-06
Release date:2012-05-09
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (2.251 Å)
Cite:Crystal Structure of JMJD2A Complexed with Inhibitor
To be Published
2XXZ
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CRYSTAL STRUCTURE OF THE HUMAN JMJD3 JUMONJI DOMAIN
Descriptor:LYSINE-SPECIFIC DEMETHYLASE 6B, NICKEL (II) ION, SODIUM ION, ...
Authors:Che, K.H., Yue, W.W., Krojer, T., Muniz, J.R.C., Ng, S.S., Tumber, A., Daniel, M., Burgess-Brown, N., Savitsky, P., Ugochukwu, E., Filippakopoulos, P., Arrowsmith, C., Weigelt, J., Edwards, A., Bountra, C., Oppermann, U.
Deposit date:2010-11-12
Release date:2010-11-24
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Crystal Structure of the Human Jmjd3 Jumonji Domain
To be Published
4FR4
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CRYSTAL STRUCTURE OF HUMAN SERINE/THREONINE-PROTEIN KINASE 32A (YANK1)
Descriptor:Serine/threonine-protein kinase 32A, STAUROSPORINE, 1,2-ETHANEDIOL
Authors:Chaikuad, A., Elkins, J.M., Krojer, T., Mahajan, P., Goubin, S., Szklarz, M., Tumber, A., Wang, J., Savitsky, P., Shrestha, B., Daga, N., Picaud, S., Fedorov, O., Allerston, C.K., Latwiel, S.V.A., Vollmar, M., Canning, P., von Delft, F., Arrowsmith, C.H., Edwards, A.M., Bountra, C., Knapp, S., Structural Genomics Consortium (SGC)
Deposit date:2012-06-26
Release date:2012-07-18
Method:X-RAY DIFFRACTION (2.29 Å)
Cite:Crystal structure of human serine/threonine-protein kinase 32A (YANK1)
To be Published
5A1L
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CRYSTAL STRUCTURE OF JMJC DOMAIN OF HUMAN HISTONE DEMETHYLASE UTY WITH S21056A
Descriptor:UBIQUITOUSLY TRANSCRIBED TETRATRICOPEPTIDE REPEAT PROTEIN Y-LINKED TRANSCRIPT VARIANT 57, FE (II) ION, 3-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propan-1-ol, ...
Authors:Srikannathasan, V., Gileadi, C., Johansson, C., Krojer, T., Tumber, A., von Delft, F., Arrowsmith, C.H., Bountra, C., Edwards, A., Brennan, P., Oppermann, U.
Deposit date:2015-05-01
Release date:2015-06-17
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (2 Å)
Cite:Crystal Structure of Jmjc Domain of Human Histone Demethylase Uty with S21056A
To be Published
5A7N
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CRYSTAL STRUCTURE OF HUMAN JMJD2A IN COMPLEX WITH COMPOUND 43
Descriptor:LYSINE-SPECIFIC DEMETHYLASE 4A, MANGANESE (II) ION, ZINC ION, ...
Authors:Nowak, R., Velupillai, S., Krojer, T., Gileadi, C., Johansson, C., Korczynska, M., Le, D.D., Younger, N., Gregori-Puigjane, E., Tumber, A., Iwasa, E., Pollock, S.B., Ortiz Torres, I., Williams, E., Riesebos, E., von Delft, F., Arrowsmith, C.H., Bountra, C., Edwards, A., Shoichet, B.K., Fujimori, D.G., Oppermann, U.
Deposit date:2015-07-09
Release date:2016-01-13
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (2.39 Å)
Cite:Docking and Linking of Fragments to Discover Jumonji Histone Demethylase Inhibitors.
J.Med.Chem., 59, 2016
5A7O
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CRYSTAL STRUCTURE OF HUMAN JMJD2A IN COMPLEX WITH COMPOUND 42
Descriptor:LYSINE-SPECIFIC DEMETHYLASE 4A, SULFATE ION, 2-[5-(2-methoxyethanoylamino)-2-oxidanyl-phenyl]pyridine-4-carboxylic acid, ...
Authors:Nowak, R., Velupillai, S., Krojer, T., Gileadi, C., Johansson, C., Korczynska, M., Le, D.D., Younger, N., Gregori-Puigjane, E., Tumber, A., Iwasa, E., Pollock, S.B., Ortiz Torres, I., Pinkas, D.M., von Delft, F., Arrowsmith, C.H., Bountra, C., Edwards, A., Shoichet, B.K., Fujimori, D.G., Oppermann, U.
Deposit date:2015-07-09
Release date:2016-01-13
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Docking and Linking of Fragments to Discover Jumonji Histone Demethylase Inhibitors.
J.Med.Chem., 59, 2016
5A7P
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CRYSTAL STRUCTURE OF HUMAN JMJD2A IN COMPLEX WITH COMPOUND 36
Descriptor:LYSINE-SPECIFIC DEMETHYLASE 4A, SULFATE ION, MANGANESE (II) ION, ...
Authors:Nowak, R., Velupillai, S., Krojer, T., Gileadi, C., Johansson, C., Korczynska, M., Le, D.D., Younger, N., Gregori-Puigjane, E., Tumber, A., Iwasa, E., Pollock, S.B., Ortiz Torres, I., Kopec, J., Tallant, C., Froese, S., von Delft, F., Arrowsmith, C.H., Bountra, C., Edwards, A., Shoichet, B.K., Fujimori, D.G., Oppermann, U.
Deposit date:2015-07-09
Release date:2016-01-13
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (2.28 Å)
Cite:Docking and Linking of Fragments to Discover Jumonji Histone Demethylase Inhibitors.
J.Med.Chem., 59, 2016
5A7Q
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CRYSTAL STRUCTURE OF HUMAN JMJD2A IN COMPLEX WITH COMPOUND 30
Descriptor:LYSINE-SPECIFIC DEMETHYLASE 4A, MANGANESE (II) ION, 2-(5-azanyl-2-oxidanyl-phenyl)pyridine-4-carboxylic acid, ...
Authors:Velupillai, S., Krojer, T., Gileadi, C., Johansson, C., Korczynska, M., Le, D.D., Younger, N., Gregori-Puigjane, E., Tumber, A., Iwasa, E., Pollock, S.B., Ortiz Torres, I., Kopec, J., Dixon-Clarke, S., MacKenzie, A., Nowak, R., von Delft, F., Arrowsmith, C.H., Bountra, C., Edwards, A., Shoichet, B.K., Fujimori, D.G., Oppermann, U.
Deposit date:2015-07-09
Release date:2016-01-13
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (2 Å)
Cite:Docking and Linking of Fragments to Discover Jumonji Histone Demethylase Inhibitors.
J.Med.Chem., 59, 2016
5A7S
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CRYSTAL STRUCTURE OF HUMAN JMJD2A IN COMPLEX WITH COMPOUND 44
Descriptor:LYSINE-SPECIFIC DEMETHYLASE 4A, MANGANESE (II) ION, ZINC ION, ...
Authors:Nowak, R., Velupillai, S., Krojer, T., Gileadi, C., Johansson, C., Korczynska, M., Le, D.D., Younger, N., Gregori-Puigjane, E., Tumber, A., Iwasa, E., Pollock, S.B., Ortiz Torres, I., Kopec, J., Tallant, C., Froese, S., von Delft, F., Arrowsmith, C.H., Bountra, C., Edwards, A., Shoichet, B.K., Fujimori, D.G., Oppermann, U.
Deposit date:2015-07-09
Release date:2016-01-13
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Docking and Linking of Fragments to Discover Jumonji Histone Demethylase Inhibitors.
J.Med.Chem., 59, 2016
5A7W
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CRYSTAL STRUCTURE OF HUMAN JMJD2A IN COMPLEX WITH COMPOUND 35
Descriptor:LYSINE-SPECIFIC DEMETHYLASE 4A, SULFATE ION, 2-[5-[(4-hydroxyphenyl)carbonylamino]-2-oxidanyl-phenyl]pyridine-4-carboxylic acid, ...
Authors:Nowak, R., Velupillai, S., Krojer, T., Gileadi, C., Johansson, C., Korczynska, M., Le, D.D., Younger, N., Gregori-Puigjane, E., Tumber, A., Iwasa, E., Pollock, S.B., Ortiz Torres, I., Kopec, J., Tallant, C., Froese, S., von Delft, F., Arrowsmith, C.H., Bountra, C., Edwards, A., Shoichet, B.K., Fujimori, D.G., Oppermann, U.
Deposit date:2015-07-10
Release date:2016-01-13
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (2.27 Å)
Cite:Docking and Linking of Fragments to Discover Jumonji Histone Demethylase Inhibitors.
J.Med.Chem., 59, 2016
5A80
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CRYSTAL STRUCTURE OF HUMAN JMJD2A IN COMPLEX WITH COMPOUND 40
Descriptor:LYSINE-SPECIFIC DEMETHYLASE 4A, SULFATE ION, MANGANESE (II) ION, ...
Authors:Nowak, R., Velupillai, S., Krojer, T., Gileadi, C., Johansson, C., Korczynska, M., Le, D.D., Younger, N., Gregori-Puigjane, E., Tumber, A., Iwasa, E., Pollock, S.B., Ortiz Torres, I., Kopec, J., Tallant, C., Froese, S., von Delft, F., Arrowsmith, C.H., Bountra, C., Edwards, A., Shoichet, B.K., Fujimori, D.G., Oppermann, U.
Deposit date:2015-07-11
Release date:2016-01-13
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (2.28 Å)
Cite:Docking and Linking of Fragments to Discover Jumonji Histone Demethylase Inhibitors.
J.Med.Chem., 59, 2016
5A3N
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CRYSTAL STRUCTURE OF HUMAN PLU-1 (JARID1B) IN COMPLEX WITH KDOAM25A
Descriptor:LYSINE-SPECIFIC DEMETHYLASE 5B, ZINC ION, MANGANESE (II) ION, ...
Authors:Srikannathasan, V., Johansson, C., Gileadi, C., Nuzzi, A., Ruda, G.F., Kopec, J., von Delft, F., Arrowsmith, C.H., Bountra, C., Edwards, A., Brennan, P., Oppermann, U.
Deposit date:2015-06-02
Release date:2015-07-08
Last modified:2017-03-29
Method:X-RAY DIFFRACTION (2 Å)
Cite:Potent and Selective KDM5 Inhibitor Stops Cellular Demethylation of H3K4me3 at Transcription Start Sites and Proliferation of MM1S Myeloma Cells.
Cell Chem Biol, 24, 2017
5OX5
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HIF PROLYL HYDROXYLASE 2 (PHD2/ EGLN1) IN COMPLEX WITH CCT6, A GSK1278863-RELATED COMPOUND
Descriptor:Egl nine homolog 1, MANGANESE (II) ION, (6-hydroxy-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonyl)glycine, ...
Authors:Chowdhury, R., Thinnes, C.C., Schofield, C.J.
Deposit date:2017-09-06
Release date:2017-10-18
Last modified:2018-02-21
Method:X-RAY DIFFRACTION (2.251 Å)
Cite:Molecular and cellular mechanisms of HIF prolyl hydroxylase inhibitors in clinical trials.
Chem Sci, 8, 2017
5OX6
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HIF PROLYL HYDROXYLASE 2 (PHD2/ EGLN1) IN COMPLEX WITH VADADUSTAT
Descriptor:Egl nine homolog 1, MANGANESE (II) ION, Vadadustat, ...
Authors:Chowdhury, R., Zhang, D., Schofield, C.J.
Deposit date:2017-09-06
Release date:2017-10-18
Last modified:2018-02-21
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:Molecular and cellular mechanisms of HIF prolyl hydroxylase inhibitors in clinical trials.
Chem Sci, 8, 2017
5A3U
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HIF PROLYL HYDROXYLASE 2 (PHD2/EGLN1) IN COMPLEX WITH 6-(5-OXO-4-(1H- 1,2,3-TRIAZOL-1-YL)-2,5-DIHYDRO-1H-PYRAZOL-1-YL)NICOTINIC ACID
Descriptor:EGL NINE HOMOLOG 1, MANGANESE (II) ION, 6-(5-oxo-4-(1H-1,2,3-triazol-1-yl)-2,5-dihydro-1H-pyrazol-1-yl)nicotinic acid
Authors:Chowdhury, R., Gomez-Perez, V., Schofield, C.J.
Deposit date:2015-06-03
Release date:2015-06-17
Last modified:2019-03-06
Method:X-RAY DIFFRACTION (3.3 Å)
Cite:Potent and Selective Triazole-Based Inhibitors of the Hypoxia-Inducible Factor Prolyl-Hydroxylases with Activity in the Murine Brain.
Plos One, 10, 2015
5F5A
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CRYSTAL STRUCTURE OF HUMAN JMJD2D COMPLEXED WITH KDOAM16
Descriptor:Lysine-specific demethylase 4D, ZINC ION, NICKEL (II) ION, ...
Authors:Krojer, T., Vollmar, M., Crawley, L., Bradley, A.R., Szykowska, A., Ruda, G.F., Yang, H., Burgess-Brown, N., Brennan, P., Bountra, C., Arrowsmith, C.H., Edwards, A., Oppermann, U., von Delft, F., Structural Genomics Consortium (SGC)
Deposit date:2015-12-04
Release date:2015-12-16
Last modified:2016-09-14
Method:X-RAY DIFFRACTION (1.41 Å)
Cite:8-Substituted Pyrido[3,4-d]pyrimidin-4(3H)-one Derivatives As Potent, Cell Permeable, KDM4 (JMJD2) and KDM5 (JARID1) Histone Lysine Demethylase Inhibitors.
J.Med.Chem., 59, 2016
5F5C
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CRYSTAL STRUCTURE OF HUMAN JMJD2D COMPLEXED WITH KDOPP7
Descriptor:Lysine-specific demethylase 4D, ZINC ION, NICKEL (II) ION, ...
Authors:Krojer, T., Vollmar, M., Crawley, L., Bradley, A.R., Szykowska, A., Ruda, G.F., Yang, H., Burgess-Brown, N., Brennan, P., Bountra, C., Arrowsmith, C.H., Edwards, A., Oppermann, U., von Delft, F., Structural Genomics Consortium (SGC)
Deposit date:2015-12-04
Release date:2015-12-30
Last modified:2016-09-14
Method:X-RAY DIFFRACTION (1.88 Å)
Cite:8-Substituted Pyrido[3,4-d]pyrimidin-4(3H)-one Derivatives As Potent, Cell Permeable, KDM4 (JMJD2) and KDM5 (JARID1) Histone Lysine Demethylase Inhibitors.
J.Med.Chem., 59, 2016
5F5I
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CRYSTAL STRUCTURE OF HUMAN JMJD2A COMPLEXED WITH KDOOA011340
Descriptor:Lysine-specific demethylase 4A, NICKEL (II) ION, ZINC ION, ...
Authors:Krojer, T., Vollmar, M., Crawley, L., Szykowska, A., Gileadi, C., Johansson, C., England, K., Yang, H., Burgess-Brown, N., Brennan, P., Bountra, C., Arrowsmith, C.H., Edwards, A., Oppermann, U., von Delft, F., Structural Genomics Consortium (SGC)
Deposit date:2015-12-04
Release date:2015-12-30
Last modified:2016-09-14
Method:X-RAY DIFFRACTION (2.63 Å)
Cite:8-Substituted Pyrido[3,4-d]pyrimidin-4(3H)-one Derivatives As Potent, Cell Permeable, KDM4 (JMJD2) and KDM5 (JARID1) Histone Lysine Demethylase Inhibitors.
J.Med.Chem., 59, 2016
5FPL
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CRYSTAL STRUCTURE OF HUMAN JARID1B IN COMPLEX WITH CCT363901
Descriptor:LYSINE-SPECIFIC DEMETHYLASE 5B, ZINC ION, MANGANESE (II) ION, ...
Authors:Srikannathasan, V., Yann-Vai, L.B., Nowak, R., Johansson, C., Gileadi, C., von Delft, F., Arrowsmith, C.H., Bountra, C., Edwards, A., Brennan, P., Huber, K., Oppermann, U.
Deposit date:2015-12-02
Release date:2016-01-20
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:8-Substituted Pyrido[3,4-D]Pyrimidin-4(3H)-One Derivatives as Potent, Cell Permeable, Kdm4 (Jmjd2) and Kdm5 (Jarid1) Histone Lysine Demethylase Inhibitors.
J.Med.Chem., 59, 2016
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
4BQW
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HIF PROLYL HYDROXYLASE 2 (PHD2/ EGLN1) IN COMPLEX WITH MN(II) AND 2-(4-HYDROXY-2-OXO-1,2-DIHYDROQUINOLINE-3-CARBOXAMIDO)ACETIC ACID
Descriptor:EGL NINE HOMOLOG 1, MANGANESE (II) ION, 2-[(1-methyl-2-oxidanyl-4-oxidanylidene-quinolin-3-yl)carbonylamino]ethanoic acid
Authors:Chowdhury, R., Schofield, C.J.
Deposit date:2013-06-03
Release date:2013-06-19
Last modified:2019-03-06
Method:X-RAY DIFFRACTION (1.79 Å)
Cite:Selective small molecule probes for the hypoxia inducible factor (HIF) prolyl hydroxylases.
ACS Chem. Biol., 8, 2013
4BQX
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HIF PROLYL HYDROXYLASE 2 (PHD2/ EGLN1) IN COMPLEX WITH MN(II) AND N-[(1-CHLORO-4-HYDROXYISOQUINOLIN-3-YL)CARBONYL]GLYCINE (IOX3/UN9)
Descriptor:EGL NINE HOMOLOG 1, MANGANESE (II) ION, N-[(1-CHLORO-4-HYDROXYISOQUINOLIN-3-YL)CARBONYL]GLYCINE
Authors:Chowdhury, R., Schofield, C.J.
Deposit date:2013-06-03
Release date:2013-06-19
Last modified:2019-03-06
Method:X-RAY DIFFRACTION (1.79 Å)
Cite:Selective small molecule probes for the hypoxia inducible factor (HIF) prolyl hydroxylases.
ACS Chem. Biol., 8, 2013
4BQY
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HIF PROLYL HYDROXYLASE 2 (PHD2/ EGLN1) IN COMPLEX WITH FE(II) AND N-[(1-CHLORO-4-HYDROXYISOQUINOLIN-3-YL)CARBONYL]ALANINE
Descriptor:EGL NINE HOMOLOG 1, FE (II) ION, (2S)-2-{[(1-chloro-4-hydroxyisoquinolin-3-yl)carbonyl]amino}propanoic acid
Authors:Chowdhury, R., McDonough, M.A., Yeoh, K.K., Schofield, C.J.
Deposit date:2013-06-03
Release date:2013-06-19
Last modified:2018-03-14
Method:X-RAY DIFFRACTION (1.53 Å)
Cite:Selective small molecule probes for the hypoxia inducible factor (HIF) prolyl hydroxylases.
ACS Chem. Biol., 8, 2013
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
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