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6H1I
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CRYSTAL STRUCTURE OF HUMAN PIRIN IN COMPLEX WITH BISAMIDE COMPOUND 2
Descriptor:Pirin, FE (III) ION, GLYCEROL, ...
Authors:Ali, S., Le Bihan, Y.V., van Montfort, R.L.M.
Deposit date:2018-07-11
Release date:2018-11-28
Last modified:2019-01-16
Method:X-RAY DIFFRACTION (1.69 Å)
Cite:Privileged Structures and Polypharmacology within and between Protein Families.
ACS Med Chem Lett, 9, 2018
2WTV
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AURORA-A INHIBITOR STRUCTURE
Descriptor:SERINE/THREONINE-PROTEIN KINASE 6 AURORA/IPL1-RELATED KINASE 1, BREAST TUMOR-AMPLIFIED KINASE, AURORA-A, ...
Authors:Kosmopoulou, M., Bayliss, R.
Deposit date:2009-09-22
Release date:2010-01-26
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Crystal Structure of an Aurora-A Mutant that Mimics Aurora-B Bound to Mln8054: Insights Into Selectivity and Drug Design.
Biochem.J., 427, 2010
2WTW
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AURORA-A INHIBITOR STRUCTURE (2ND CRYSTAL FORM)
Descriptor:SERINE/THREONINE-PROTEIN KINASE 6 AURORA/IPL1-RELATED KINASE 1, BREAST TUMOR-AMPLIFIED KINASE, AURORA-A, ...
Authors:Kosmopoulou, M., Bayliss, R.
Deposit date:2009-09-24
Release date:2010-01-26
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (3.302 Å)
Cite:Crystal Structure of an Aurora-A Mutant that Mimics Aurora-B Bound to Mln8054: Insights Into Selectivity and Drug Design.
Biochem.J., 427, 2010
4B0G
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COMPLEX OF AURORA-A BOUND TO AN IMIDAZOPYRIDINE-BASED INHIBITOR
Descriptor:AURORA KINASE A, 6-bromo-2-(1-methyl-1H-imidazol-5-yl)-7-{4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl}-1H-imidazo[4,5-b]pyridine, SULFATE ION
Authors:Kosmopoulou, M., Bayliss, R.
Deposit date:2012-07-02
Release date:2013-03-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Optimization of Imidazo[4,5-B]Pyridine-Based Kinase Inhibitors: Identification of a Dual Flt3/Aurora Kinase Inhibitor as an Orally Bioavailable Preclinical Development Candidate for the Treatment of Acute Myeloid Leukemia.
J.Med.Chem., 55, 2012
4BN1
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CRYSTAL STRUCTURE OF V174M MUTANT OF AURORA-A KINASE
Descriptor:AURORA KINASE A, ADENOSINE-5'-DIPHOSPHATE, CALCIUM ION
Authors:Bibby, R.A., Bayliss, R.
Deposit date:2013-05-13
Release date:2014-03-26
Method:X-RAY DIFFRACTION (2.499 Å)
Cite:Insights Into Aurora-A Kinase Activation Using Unnatural Amino Acids Incorporated by Chemical Modification.
Acs Chem.Biol., 8, 2013
4BYI
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AURORA A KINASE BOUND TO A HIGHLY SELECTIVE IMIDAZOPYRIDINE INHIBITOR
Descriptor:AURORA KINASE A, (S)-N-((1-(6-chloro-2-(1,3-dimethyl-1H-pyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-7-yl)pyrrolidin-3-yl)methyl)acetamide
Authors:Joshi, A., Kosmopoulou, M., Bayliss, R.
Deposit date:2013-07-19
Release date:2013-11-20
Last modified:2013-12-11
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Aurora Isoform Selectivity: Design and Synthesis of Imidazo[4,5-B]Pyridine Derivatives as Highly Selective Inhibitors of Aurora-A Kinase in Cells.
J.Med.Chem., 56, 2013
4BYJ
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AURORA A KINASE BOUND TO A HIGHLY SELECTIVE IMIDAZOPYRIDINE INHIBITOR
Descriptor:AURORA KINASE A, (S)-N-(1-(6-chloro-2-(1,3-dimethyl-1H-pyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-7-yl)pyrrolidin-3-yl)acetamide
Authors:Joshi, A., Kosmopoulou, M., Bayliss, R.
Deposit date:2013-07-19
Release date:2013-11-20
Last modified:2013-12-11
Method:X-RAY DIFFRACTION (2.75 Å)
Cite:Aurora Isoform Selectivity: Design and Synthesis of Imidazo[4,5-B]Pyridine Derivatives as Highly Selective Inhibitors of Aurora-A Kinase in Cells.
J.Med.Chem., 56, 2013
5AAD
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AURORA A KINASE BOUND TO AN IMIDAZOPYRIDINE INHIBITOR (7A)
Descriptor:AURORA KINASE A, 7-(1-benzyl-1H-pyrazol-4-yl)-6-chloro-2-(1,3-dimethyl-1H-pyrazol-4-yl)-3H-imidazo[4,5-b]pyridine, SULFATE ION
Authors:McIntyre, P.J., Kosmopoulou, M., Bayliss, R.
Deposit date:2015-07-24
Release date:2015-09-02
Last modified:2015-09-23
Method:X-RAY DIFFRACTION (3.1 Å)
Cite:7-(Pyrazol-4-Yl)-3H-Imidazo[4,5-B]Pyridine-Based Derivatives for Kinase Inhibition: Co-Crystallisation Studies with Aurora-A Reveal Distinct Differences in the Orientation of the Pyrazole N1-Substituent.
Bioorg.Med.Chem.Lett., 25, 2015
5AAE
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AURORA A KINASE BOUND TO AN IMIDAZOPYRIDINE INHIBITOR (14D)
Descriptor:AURORA KINASE A, 3-((4-(6-chloro-2-(1,3-dimethyl-1H-pyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-7-yl)-1H-pyrazol-1-yl)methyl)-5-methylisoxazole
Authors:McIntyre, P.J., Bayliss, R.
Deposit date:2015-07-24
Release date:2015-09-02
Last modified:2015-09-23
Method:X-RAY DIFFRACTION (3.11 Å)
Cite:7-(Pyrazol-4-Yl)-3H-Imidazo[4,5-B]Pyridine-Based Derivatives for Kinase Inhibition: Co-Crystallisation Studies with Aurora-A Reveal Distinct Differences in the Orientation of the Pyrazole N1-Substituent.
Bioorg.Med.Chem.Lett., 25, 2015
5AAF
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AURORA A KINASE BOUND TO AN IMIDAZOPYRIDINE INHIBITOR (14A)
Descriptor:AURORA KINASE A, 3-((4-(6-chloro-2-(1,3-dimethyl-1H-pyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-7-yl)-1H-pyrazol-1-yl)methyl)-N,N-dimethylbenzamide
Authors:McIntyre, P.J., Bayliss, R.
Deposit date:2015-07-24
Release date:2015-09-02
Last modified:2015-09-23
Method:X-RAY DIFFRACTION (2.78 Å)
Cite:7-(Pyrazol-4-Yl)-3H-Imidazo[4,5-B]Pyridine-Based Derivatives for Kinase Inhibition: Co-Crystallisation Studies with Aurora-A Reveal Distinct Differences in the Orientation of the Pyrazole N1-Substituent.
Bioorg.Med.Chem.Lett., 25, 2015
5AAG
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AURORA A KINASE BOUND TO AN IMIDAZOPYRIDINE INHIBITOR (14B)
Descriptor:AURORA KINASE A, [3-[[4-[6-chloranyl-2-(1,3-dimethylpyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-7-yl]pyrazol-1-yl]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone
Authors:McIntyre, P.J., Bayliss, R.
Deposit date:2015-07-24
Release date:2015-09-02
Last modified:2015-09-23
Method:X-RAY DIFFRACTION (2.85 Å)
Cite:7-(Pyrazol-4-Yl)-3H-Imidazo[4,5-B]Pyridine-Based Derivatives for Kinase Inhibition: Co-Crystallisation Studies with Aurora-A Reveal Distinct Differences in the Orientation of the Pyrazole N1-Substituent.
Bioorg.Med.Chem.Lett., 25, 2015
5HNB
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CDK8-CYCC IN COMPLEX WITH [6-HYDROXY-3-(3-METHYL-BENZYL)-1H-INDAZOL-5-YL]-((S)-3-HYDROXY-PYRROLIDIN-1-YL)-METHANONE
Descriptor:Cyclin-dependent kinase 8, Cyclin-C, [6-hydroxy-3-(3-methylbenzyl)-1H-indazol-5-yl][(3S)-3-hydroxypyrrolidin-1-yl]methanone, ...
Authors:Musil, D., Blagg, J., Schiemann, K.
Deposit date:2016-01-18
Release date:2016-04-27
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:CDK8-CYCC IN COMPLEX WITH [6-Hydroxy-3-(3-methyl-benzyl)-1H-indazol-5-yl]-((S)-3-hydroxy-pyrrolidin-1-yl)-methanone
To Be Published
6H4O
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CRYSTAL STRUCTURE OF HUMAN KDM4A IN COMPLEX WITH COMPOUND 18A
Descriptor:Lysine-specific demethylase 4A, ZINC ION, 8-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one, ...
Authors:Le Bihan, Y.V., van Montfort, R.L.M.
Deposit date:2018-07-23
Release date:2019-06-12
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:C8-substituted pyrido[3,4-d]pyrimidin-4(3H)-ones: Studies towards the identification of potent, cell penetrant Jumonji C domain containing histone lysine demethylase 4 subfamily (KDM4) inhibitors, compound profiling in cell-based target engagement assays.
Eur.J.Med.Chem., 177, 2019
6H4P
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CRYSTAL STRUCTURE OF HUMAN KDM4A IN COMPLEX WITH COMPOUND 16A
Descriptor:Lysine-specific demethylase 4A, ZINC ION, 8-[4-[2-[4-(3-chlorophenyl)piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one, ...
Authors:Le Bihan, Y.V., van Montfort, R.L.M.
Deposit date:2018-07-23
Release date:2019-06-12
Method:X-RAY DIFFRACTION (2.19 Å)
Cite:C8-substituted pyrido[3,4-d]pyrimidin-4(3H)-ones: Studies towards the identification of potent, cell penetrant Jumonji C domain containing histone lysine demethylase 4 subfamily (KDM4) inhibitors, compound profiling in cell-based target engagement assays.
Eur.J.Med.Chem., 177, 2019
6H4Q
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CRYSTAL STRUCTURE OF HUMAN KDM4A IN COMPLEX WITH COMPOUND 34A
Descriptor:Lysine-specific demethylase 4A, ZINC ION, 8-[4-(1-methylpiperidin-4-yl)pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one, ...
Authors:Le Bihan, Y.V., van Montfort, R.L.M.
Deposit date:2018-07-23
Release date:2019-06-12
Method:X-RAY DIFFRACTION (2.31 Å)
Cite:C8-substituted pyrido[3,4-d]pyrimidin-4(3H)-ones: Studies towards the identification of potent, cell penetrant Jumonji C domain containing histone lysine demethylase 4 subfamily (KDM4) inhibitors, compound profiling in cell-based target engagement assays.
Eur.J.Med.Chem., 177, 2019
6H4R
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CRYSTAL STRUCTURE OF HUMAN KDM4A IN COMPLEX WITH COMPOUND 17F
Descriptor:Lysine-specific demethylase 4A, ZINC ION, 8-[4-[2-[4-[4-[2-(dimethylamino)ethyl]phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one, ...
Authors:Le Bihan, Y.V., van Montfort, R.L.M.
Deposit date:2018-07-23
Release date:2019-06-12
Method:X-RAY DIFFRACTION (2.14 Å)
Cite:C8-substituted pyrido[3,4-d]pyrimidin-4(3H)-ones: Studies towards the identification of potent, cell penetrant Jumonji C domain containing histone lysine demethylase 4 subfamily (KDM4) inhibitors, compound profiling in cell-based target engagement assays.
Eur.J.Med.Chem., 177, 2019
6H4S
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CRYSTAL STRUCTURE OF HUMAN KDM4A IN COMPLEX WITH COMPOUND 16M
Descriptor:Lysine-specific demethylase 4A, ZINC ION, 8-[4-[2-[4-[3-[2-(dimethylamino)ethyl]phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one, ...
Authors:Le Bihan, Y.V., van Montfort, R.L.M.
Deposit date:2018-07-23
Release date:2019-06-12
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:C8-substituted pyrido[3,4-d]pyrimidin-4(3H)-ones: Studies towards the identification of potent, cell penetrant Jumonji C domain containing histone lysine demethylase 4 subfamily (KDM4) inhibitors, compound profiling in cell-based target engagement assays.
Eur.J.Med.Chem., 177, 2019
6H4T
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CRYSTAL STRUCTURE OF HUMAN KDM4A IN COMPLEX WITH COMPOUND 19A
Descriptor:Lysine-specific demethylase 4A, ZINC ION, 8-[4-(2-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylethyl)pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one, ...
Authors:Le Bihan, Y.V., van Montfort, R.L.M.
Deposit date:2018-07-23
Release date:2019-06-12
Method:X-RAY DIFFRACTION (2.38 Å)
Cite:C8-substituted pyrido[3,4-d]pyrimidin-4(3H)-ones: Studies towards the identification of potent, cell penetrant Jumonji C domain containing histone lysine demethylase 4 subfamily (KDM4) inhibitors, compound profiling in cell-based target engagement assays.
Eur.J.Med.Chem., 177, 2019
6H4U
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CRYSTAL STRUCTURE OF HUMAN KDM4A IN COMPLEX WITH COMPOUND 34B
Descriptor:Lysine-specific demethylase 4A, ZINC ION, 8-[4-(1-methylpiperidin-4-yl)pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one, ...
Authors:Le Bihan, Y.V., van Montfort, R.L.M.
Deposit date:2018-07-23
Release date:2019-06-12
Method:X-RAY DIFFRACTION (2.21 Å)
Cite:C8-substituted pyrido[3,4-d]pyrimidin-4(3H)-ones: Studies towards the identification of potent, cell penetrant Jumonji C domain containing histone lysine demethylase 4 subfamily (KDM4) inhibitors, compound profiling in cell-based target engagement assays.
Eur.J.Med.Chem., 177, 2019
6H4V
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CRYSTAL STRUCTURE OF HUMAN KDM4A IN COMPLEX WITH COMPOUND 34G
Descriptor:Lysine-specific demethylase 4A, ZINC ION, 8-[4-(1-cyclopentylpiperidin-4-yl)pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one, ...
Authors:Le Bihan, Y.V., van Montfort, R.L.M.
Deposit date:2018-07-23
Release date:2019-06-12
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:C8-substituted pyrido[3,4-d]pyrimidin-4(3H)-ones: Studies towards the identification of potent, cell penetrant Jumonji C domain containing histone lysine demethylase 4 subfamily (KDM4) inhibitors, compound profiling in cell-based target engagement assays.
Eur.J.Med.Chem., 177, 2019
6H4W
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CRYSTAL STRUCTURE OF HUMAN KDM4A IN COMPLEX WITH COMPOUND 19D
Descriptor:Lysine-specific demethylase 4A, ZINC ION, 8-[4-[2-[4-(3-chlorophenyl)-4-methyl-piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one, ...
Authors:Le Bihan, Y.V., van Montfort, R.L.M.
Deposit date:2018-07-23
Release date:2019-06-12
Method:X-RAY DIFFRACTION (2.81 Å)
Cite:C8-substituted pyrido[3,4-d]pyrimidin-4(3H)-ones: Studies towards the identification of potent, cell penetrant Jumonji C domain containing histone lysine demethylase 4 subfamily (KDM4) inhibitors, compound profiling in cell-based target engagement assays.
Eur.J.Med.Chem., 177, 2019
6H4X
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CRYSTAL STRUCTURE OF HUMAN KDM4A IN COMPLEX WITH COMPOUND 17B
Descriptor:Lysine-specific demethylase 4A, ZINC ION, 8-[4-[2-[4-(4-pyridin-3-ylphenyl)piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one, ...
Authors:Le Bihan, Y.V., van Montfort, R.L.M.
Deposit date:2018-07-23
Release date:2019-06-12
Method:X-RAY DIFFRACTION (2.34 Å)
Cite:C8-substituted pyrido[3,4-d]pyrimidin-4(3H)-ones: Studies towards the identification of potent, cell penetrant Jumonji C domain containing histone lysine demethylase 4 subfamily (KDM4) inhibitors, compound profiling in cell-based target engagement assays.
Eur.J.Med.Chem., 177, 2019
6H4Y
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CRYSTAL STRUCTURE OF HUMAN KDM4A IN COMPLEX WITH COMPOUND 17E
Descriptor:Lysine-specific demethylase 4A, ZINC ION, 8-[4-[2-[4-[4-(2-morpholin-4-ylethyl)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one, ...
Authors:Le Bihan, Y.V., van Montfort, R.L.M.
Deposit date:2018-07-23
Release date:2019-06-12
Method:X-RAY DIFFRACTION (2.38 Å)
Cite:C8-substituted pyrido[3,4-d]pyrimidin-4(3H)-ones: Studies towards the identification of potent, cell penetrant Jumonji C domain containing histone lysine demethylase 4 subfamily (KDM4) inhibitors, compound profiling in cell-based target engagement assays.
Eur.J.Med.Chem., 177, 2019
6H4Z
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CRYSTAL STRUCTURE OF HUMAN KDM5B IN COMPLEX WITH COMPOUND 16A
Descriptor:Lysine-specific demethylase 5B,Lysine-specific demethylase 5B, ZINC ION, MANGANESE (II) ION, ...
Authors:Le Bihan, Y.V., Velupillai, S., van Montfort, R.L.M.
Deposit date:2018-07-23
Release date:2019-06-12
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:C8-substituted pyrido[3,4-d]pyrimidin-4(3H)-ones: Studies towards the identification of potent, cell penetrant Jumonji C domain containing histone lysine demethylase 4 subfamily (KDM4) inhibitors, compound profiling in cell-based target engagement assays.
Eur.J.Med.Chem., 177, 2019
6H50
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CRYSTAL STRUCTURE OF HUMAN KDM5B IN COMPLEX WITH COMPOUND 34A
Descriptor:Lysine-specific demethylase 5B,Lysine-specific demethylase 5B, ZINC ION, MANGANESE (II) ION, ...
Authors:Le Bihan, Y.V., Velupillai, S., van Montfort, R.L.M.
Deposit date:2018-07-23
Release date:2019-06-12
Method:X-RAY DIFFRACTION (2.19 Å)
Cite:C8-substituted pyrido[3,4-d]pyrimidin-4(3H)-ones: Studies towards the identification of potent, cell penetrant Jumonji C domain containing histone lysine demethylase 4 subfamily (KDM4) inhibitors, compound profiling in cell-based target engagement assays.
Eur.J.Med.Chem., 177, 2019