Author results

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
5L76
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CRYSTAL STRUCTURE OF HUMAN AMINOADIPATE SEMIALDEHYDE SYNTHASE, SACCHAROPINE DEHYDROGENASE DOMAIN (IN APO FORM)
Descriptor:Alpha-aminoadipic semialdehyde synthase, mitochondrial, 1,2-ETHANEDIOL, ...
Authors:Kopec, J., Pena, I.A., Rembeza, E., Strain-Damerell, C., Chalk, R., Borkowska, O., Goubin, S., Velupillai, S., Burgess-Brown, N., Arrowsmith, C., Edwards, A., Bountra, C., Arruda, P., Yue, W.W.
Deposit date:2016-06-02
Release date:2017-05-10
Method:X-RAY DIFFRACTION (2.57 Å)
Cite:Crystal structure of human aminoadipate semialdehyde synthase, saccharopine dehydrogenase domain (in apo form)
To Be Published
5NLB
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CRYSTAL STRUCTURE OF HUMAN CUL3 N-TERMINAL DOMAIN BOUND TO KEAP1 BTB AND 3-BOX
Descriptor:Kelch-like ECH-associated protein 1, Cullin-3
Authors:Adamson, R., Krojer, T., Pinkas, D.M., Bartual, S.G., Burgess-Brown, N.A., Borkowska, O., Chalk, R., Newman, J.A., Kopec, J., Dixon-Clarke, S.E., Mathea, S., Sethi, R., Velupillai, S., Mackinnon, S., von Delft, F., Arrowsmith, C.H., Edwards, A.M., Bountra, C., Bullock, A.
Deposit date:2017-04-04
Release date:2017-04-19
Last modified:2017-08-02
Method:X-RAY DIFFRACTION (3.45 Å)
Cite:Crystal structure of human CUL3 N-terminal domain bound to KEAP1 BTB and 3-box
To Be Published
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
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
4V11
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STRUCTURE OF SYNAPTOTAGMIN-1 WITH SV2A PEPTIDE PHOSPHORYLATED AT THR84
Descriptor:SYNAPTOTAGMIN-1, SYNAPTIC VESICLE GLYCOPROTEIN 2A, CALCIUM ION, ...
Authors:Zhang, N., Gordon, S.L., Fritsch, M.J., Esoof, N., Campbell, D., Gourlay, R., Velupillai, S., Macartney, T., Peggie, M., vanAalten, D.M.F., Cousin, M.A., Alessi, D.R.
Deposit date:2014-09-22
Release date:2015-02-25
Last modified:2017-06-28
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Phosphorylation of Synaptic Vesicle Protein 2A at Thr84 by Casein Kinase 1 Family Kinases Controls the Specific Retrieval of Synaptotagmin-1.
J.Neurosci., 35, 2015
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
5MKV
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CRYSTAL STRUCTURE OF HUMAN DIHYDROPYRIMIDINEASE-LIKE 2 (DPYSL2A)/COLLAPSIN RESPONSE MEDIATOR PROTEIN (CRMP2) RESIDUES 13-516
Descriptor:Dihydropyrimidinase-related protein 2, 1,2-ETHANEDIOL
Authors:Sethi, R., Zheng, Y., Krojer, T., Velupillai, S., Arrowsmith, C.H., Edwards, A.M., Bountra, C., Ahmed, A.A., von Delft, F.
Deposit date:2016-12-05
Release date:2017-02-22
Last modified:2018-03-07
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Tuning microtubule dynamics to enhance cancer therapy by modulating FER-mediated CRMP2 phosphorylation.
Nat Commun, 9, 2018
5MLE
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CRYSTAL STRUCTURE OF HUMAN DIHYDROPYRIMIDINEASE-LIKE 2 (DPYSL2A)/COLLAPSIN RESPONSE MEDIATOR PROTEIN (CRMP2 13-516) MUTANT Y479E/Y499E
Descriptor:Dihydropyrimidinase-related protein 2, DI(HYDROXYETHYL)ETHER, 1,2-ETHANEDIOL, ...
Authors:Sethi, R., Zheng, Y., Talon, R., Velupillai, S., Arrowsmith, C.H., Edwards, A.M., Bountra, C., Ahmed, A.A., von Delft, F.
Deposit date:2016-12-06
Release date:2017-02-22
Last modified:2018-03-07
Method:X-RAY DIFFRACTION (2.48 Å)
Cite:Tuning microtubule dynamics to enhance cancer therapy by modulating FER-mediated CRMP2 phosphorylation.
Nat Commun, 9, 2018
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
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
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
5A3P
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CRYSTAL STRUCTURE OF THE CATALYTIC DOMAIN OF HUMAN PLU1 (JARID1B).
Descriptor:LYSINE-SPECIFIC DEMETHYLASE 5B, ZINC ION, MANGANESE (II) ION, ...
Authors:Nowak, R., Srikannathasan, V., Johansson, C., Gileadi, C., Tallant, C., Kupinska, K., Strain-Damerell, C., Szykowska, A., von Delft, F., Burgess-Brown, N.A., Arrowsmith, C.H., Bountra, C., Edwards, A.M., Oppermann, U.
Deposit date:2015-06-02
Release date:2015-06-10
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (2.008 Å)
Cite:Structural Analysis of Human Kdm5B Guides Histone Demethylase Inhibitor Development.
Nat.Chem.Biol., 12, 2016
5A3T
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CRYSTAL STRUCTURE OF HUMAN PLU-1 (JARID1B) IN COMPLEX WITH KDM5-C49 (2-(((2-((2-(DIMETHYLAMINO)ETHYL)(ETHYL)AMINO)-2-OXOETHYL)AMINO)METHYL) ISONICOTINIC ACID).
Descriptor:LYSINE-SPECIFIC DEMETHYLASE 5B, ZINC ION, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ...
Authors:Srikannathasan, V., Johansson, C., Gileadi, C., Kopec, J., Strain-Damerell, C., Kupinska, K., BurgessBrown, N.A., von Delft, F., Arrowsmith, C.H., Bountra, C., Edwards, A.M., Oppermann, U.
Deposit date:2015-06-02
Release date:2015-06-17
Last modified:2016-06-29
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structural Analysis of Human Kdm5B Guides Histone Demethylase Inhibitor Development.
Nat.Chem.Biol., 12, 2016
5A3W
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CRYSTAL STRUCTURE OF HUMAN PLU-1 (JARID1B) IN COMPLEX WITH PYRIDINE-2, 6-DICARBOXYLIC ACID (PDCA)
Descriptor:LYSINE-SPECIFIC DEMETHYLASE 5B, ZINC ION, SODIUM ION, ...
Authors:Srikannathasan, V., Johansson, C., Gileadi, C., Kopec, J., Strain-Damerell, C., Kupinska, K., Burgess-Brown, N.A., von Delft, F., Arrowsmith, C.H., Bountra, C., Edwards, A.M., Oppermann, U.
Deposit date:2015-06-03
Release date:2015-06-17
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structural Analysis of Human Kdm5B Guides Histone Demethylase Inhibitor Development.
Nat.Chem.Biol., 12, 2016
5F2S
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CRYSTAL STRUCTURE OF HUMAN KDM4A IN COMPLEX WITH COMPOUND 15
Descriptor:Lysine-specific demethylase 4A, ZINC ION, 2-(2-azanyl-1,3-thiazol-4-yl)pyridine-4-carboxylic acid, ...
Authors:Le Bihan, Y.-V., Dempster, S., Westwood, I.M., van Montfort, R.L.M.
Deposit date:2015-12-02
Release date:2016-01-20
Last modified:2016-03-09
Method:X-RAY DIFFRACTION (2.08 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
5F2W
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CRYSTAL STRUCTURE OF HUMAN KDM4A IN COMPLEX WITH COMPOUND 16
Descriptor:Lysine-specific demethylase 4A, ZINC ION, 2-(2-azanyl-1,3-thiazol-4-yl)pyridine-4-carboxamide, ...
Authors:Le Bihan, Y.-V., Dempster, S., Westwood, I.M., van Montfort, R.L.M.
Deposit date:2015-12-02
Release date:2016-01-20
Last modified:2016-03-09
Method:X-RAY DIFFRACTION (2.6 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
5F32
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CRYSTAL STRUCTURE OF HUMAN KDM4A IN COMPLEX WITH COMPOUND 40
Descriptor:Lysine-specific demethylase 4A, ZINC ION, 8-(2-azanyl-1,3-thiazol-4-yl)-3~{H}-pyrido[3,4-d]pyrimidin-4-one, ...
Authors:Le Bihan, Y.-V., Dempster, S., Westwood, I.M., van Montfort, R.L.M.
Deposit date:2015-12-02
Release date:2016-01-20
Last modified:2018-03-07
Method:X-RAY DIFFRACTION (2.05 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
5F37
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CRYSTAL STRUCTURE OF HUMAN KDM4A IN COMPLEX WITH COMPOUND 58
Descriptor:Lysine-specific demethylase 4A, ZINC ION, 3H-pyrido[3,4-d]pyrimidin-4-one, ...
Authors:Le Bihan, Y.-V., Dempster, S., Westwood, I.M., van Montfort, R.L.M.
Deposit date:2015-12-02
Release date:2016-01-20
Last modified:2016-03-09
Method:X-RAY DIFFRACTION (2.22 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
5F39
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CRYSTAL STRUCTURE OF HUMAN KDM4A IN COMPLEX WITH COMPOUND 37
Descriptor:Lysine-specific demethylase 4A, ZINC ION, 8-(1,3-thiazol-4-yl)-3~{H}-pyrido[3,4-d]pyrimidin-4-one, ...
Authors:Le Bihan, Y.-V., Dempster, S., Westwood, I.M., van Montfort, R.L.M.
Deposit date:2015-12-02
Release date:2016-01-20
Last modified:2016-03-09
Method:X-RAY DIFFRACTION (2.65 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
5F3C
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CRYSTAL STRUCTURE OF HUMAN KDM4A IN COMPLEX WITH COMPOUND 52D
Descriptor:Lysine-specific demethylase 4A, ZINC ION, 8-[4-[2-[(4-fluorophenyl)methyl-methyl-amino]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one, ...
Authors:Le Bihan, Y.-V., Westwood, I.M., van Montfort, R.L.M.
Deposit date:2015-12-02
Release date:2016-01-20
Last modified:2016-03-09
Method:X-RAY DIFFRACTION (2.06 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
5F3E
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CRYSTAL STRUCTURE OF HUMAN KDM4A IN COMPLEX WITH COMPOUND 54A
Descriptor:Lysine-specific demethylase 4A, ZINC ION, 8-[4-[2-[4-(4-chlorophenyl)piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one, ...
Authors:Le Bihan, Y.-V., Westwood, I.M., van Montfort, R.L.M.
Deposit date:2015-12-02
Release date:2016-01-20
Last modified:2016-03-09
Method:X-RAY DIFFRACTION (2.16 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
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