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4C4E
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STRUCTURE-BASED DESIGN OF ORALLY BIOAVAILABLE PYRROLOPYRIDINE INHIBITORS OF THE MITOTIC KINASE MPS1
Descriptor:DUAL SPECIFICITY PROTEIN KINASE TTK, N-(3,4-dimethoxyphenyl)-2-(1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-amine, PENTAETHYLENE GLYCOL, ...
Authors:Naud, S., Westwood, I.M., Faisal, A., Sheldrake, P., Bavetsias, V., Atrash, B., Liu, M., Hayes, A., Schmitt, J., Wood, A., Choi, V., Boxall, K., Mak, G., Gurden, M., Valenti, M., de Haven Brandon, A., Henley, A., Baker, R., McAndrew, C., Matijssen, B., Burke, R., Eccles, S.A., Raynaud, F.I., Linardopoulos, S., van Montfort, R., Blagg, J.
Deposit date:2013-09-05
Release date:2013-12-04
Last modified:2014-01-15
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Structure-Based Design of Orally Bioavailable 1H-Pyrrolo[3, 2-C]Pyridine Inhibitors of the Mitotic Kinase Monopolar Spindle 1 (Mps1).
J.Med.Chem., 56, 2013
4C4F
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STRUCTURE-BASED DESIGN OF ORALLY BIOAVAILABLE PYRROLOPYRIDINE INHIBITORS OF THE MITOTIC KINASE MPS1
Descriptor:DUAL SPECIFICITY PROTEIN KINASE TTK, 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL, N-(2-methoxyphenyl)-2-(1,3-oxazol-5-yl)-1H-pyrrolo[3,2-c]pyridin-6-amine, ...
Authors:Naud, S., Westwood, I.M., Faisal, A., Sheldrake, P., Bavetsias, V., Atrash, B., Liu, M., Hayes, A., Schmitt, J., Wood, A., Choi, V., Boxall, K., Mak, G., Gurden, M., Valenti, M., de Haven Brandon, A., Henley, A., Baker, R., McAndrew, C., Matijssen, B., Burke, R., Eccles, S.A., Raynaud, F.I., Linardopoulos, S., van Montfort, R., Blagg, J.
Deposit date:2013-09-05
Release date:2013-12-04
Last modified:2014-01-15
Method:X-RAY DIFFRACTION (2.36 Å)
Cite:Structure-Based Design of Orally Bioavailable 1H-Pyrrolo[3, 2-C]Pyridine Inhibitors of the Mitotic Kinase Monopolar Spindle 1 (Mps1).
J.Med.Chem., 56, 2013
4C4G
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STRUCTURE-BASED DESIGN OF ORALLY BIOAVAILABLE PYRROLOPYRIDINE INHIBITORS OF THE MITOTIC KINASE MPS1
Descriptor:DUAL SPECIFICITY PROTEIN KINASE TTK, tert-butyl 6-((2-chloro-4-(dimethylcarbamoyl)phenyl)amino)-2-(1-methyl-1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridine-1-carboxylate, 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL, ...
Authors:Naud, S., Westwood, I.M., Faisal, A., Sheldrake, P., Bavetsias, V., Atrash, B., Liu, M., Hayes, A., Schmitt, J., Wood, A., Choi, V., Boxall, K., Mak, G., Gurden, M., Valenti, M., de Haven Brandon, A., Henley, A., Baker, R., McAndrew, C., Matijssen, B., Burke, R., Eccles, S.A., Raynaud, F.I., Linardopoulos, S., van Montfort, R., Blagg, J.
Deposit date:2013-09-05
Release date:2013-12-04
Last modified:2014-01-15
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Structure-Based Design of Orally Bioavailable 1H-Pyrrolo[3, 2-C]Pyridine Inhibitors of the Mitotic Kinase Monopolar Spindle 1 (Mps1).
J.Med.Chem., 56, 2013
4C4H
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STRUCTURE-BASED DESIGN OF ORALLY BIOAVAILABLE PYRROLOPYRIDINE INHIBITORS OF THE MITOTIC KINASE MPS1
Descriptor:DUAL SPECIFICITY PROTEIN KINASE TTK, tert-butyl 6-((2-chloro-4-(dimethylcarbamoyl)phenyl)amino)-2-(1-methyl-1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridine-1-carboxylate, 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL
Authors:Naud, S., Westwood, I.M., Faisal, A., Sheldrake, P., Bavetsias, V., Atrash, B., Liu, M., Hayes, A., Schmitt, J., Wood, A., Choi, V., Boxall, K., Mak, G., Gurden, M., Valenti, M., de Haven Brandon, A., Henley, A., Baker, R., McAndrew, C., Matijssen, B., Burke, R., Eccles, S.A., Raynaud, F.I., Linardopoulos, S., van Montfort, R., Blagg, J.
Deposit date:2013-09-05
Release date:2013-12-04
Last modified:2014-01-15
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Structure-Based Design of Orally Bioavailable 1H-Pyrrolo[3, 2-C]Pyridine Inhibitors of the Mitotic Kinase Monopolar Spindle 1 (Mps1).
J.Med.Chem., 56, 2013
4C4I
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STRUCTURE-BASED DESIGN OF ORALLY BIOAVAILABLE PYRROLOPYRIDINE INHIBITORS OF THE MITOTIC KINASE MPS1
Descriptor:DUAL SPECIFICITY PROTEIN KINASE TTK, tert-butyl 6-{[2-chloro-4-(dimethylcarbamoyl)phenyl]amino}-2-(1,3-oxazol-5-yl)-1H-pyrrolo[3,2-c]pyridine-1-carboxylate, 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL
Authors:Naud, S., Westwood, I.M., Faisal, A., Sheldrake, P., Bavetsias, V., Atrash, B., Liu, M., Hayes, A., Schmitt, J., Wood, A., Choi, V., Boxall, K., Mak, G., Gurden, M., Valenti, M., de Haven Brandon, A., Henley, A., Baker, R., McAndrew, C., Matijssen, B., Burke, R., Eccles, S.A., Raynaud, F.I., Linardopoulos, S., van Montfort, R., Blagg, J.
Deposit date:2013-09-05
Release date:2013-12-04
Last modified:2014-01-15
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Structure-Based Design of Orally Bioavailable 1H-Pyrrolo[3, 2-C]Pyridine Inhibitors of the Mitotic Kinase Monopolar Spindle 1 (Mps1).
J.Med.Chem., 56, 2013
4C4J
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STRUCTURE-BASED DESIGN OF ORALLY BIOAVAILABLE PYRROLOPYRIDINE INHIBITORS OF THE MITOTIC KINASE MPS1
Descriptor:DUAL SPECIFICITY PROTEIN KINASE TTK, tert-butyl 6-{[2-chloro-4-(1-methyl-1H-imidazol-5-yl)phenyl]amino}-2-(1-methyl-1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridine-1-carboxylate
Authors:Naud, S., Westwood, I.M., Faisal, A., Sheldrake, P., Bavetsias, V., Atrash, B., Liu, M., Hayes, A., Schmitt, J., Wood, A., Choi, V., Boxall, K., Mak, G., Gurden, M., Valenti, M., de Haven Brandon, A., Henley, A., Baker, R., McAndrew, C., Matijssen, B., Burke, R., Eccles, S.A., Raynaud, F.I., Linardopoulos, S., van Montfort, R., Blagg, J.
Deposit date:2013-09-05
Release date:2013-12-04
Last modified:2014-01-15
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structure-Based Design of Orally Bioavailable 1H-Pyrrolo[3, 2-C]Pyridine Inhibitors of the Mitotic Kinase Monopolar Spindle 1 (Mps1).
J.Med.Chem., 56, 2013
3ER5
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THE ACTIVE SITE OF ASPARTIC PROTEINASES
Descriptor:ENDOTHIAPEPSIN, H-189
Authors:Bailey, D., Veerapandian, B., Cooper, J., Szelke, M., Blundell, T.L.
Deposit date:1991-01-05
Release date:1991-04-15
Last modified:2017-11-29
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:X-ray-crystallographic studies of complexes of pepstatin A and a statine-containing human renin inhibitor with endothiapepsin.
Biochem.J., 289 ( Pt 2), 1993
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
2X6D
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AURORA-A BOUND TO AN INHIBITOR
Descriptor:SERINE/THREONINE-PROTEIN KINASE 6, SULFATE ION, 6-BROMO-7-[4-(4-CHLOROBENZYL)PIPERAZIN-1-YL]-2-[4-(MORPHOLIN-4-YLMETHYL)PHENYL]-3H-IMIDAZO[4,5-B]PYRIDINE
Authors:Kosmopoulou, M., Bayliss, R.
Deposit date:2010-02-17
Release date:2010-07-07
Last modified:2018-02-28
Method:X-RAY DIFFRACTION (2.796 Å)
Cite:Imidazo[4,5-b]pyridine derivatives as inhibitors of Aurora kinases: lead optimization studies toward the identification of an orally bioavailable preclinical development candidate.
J. Med. Chem., 53, 2010
2X6E
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AURORA-A BOUND TO AN INHIBITOR
Descriptor:SERINE/THREONINE-PROTEIN KINASE 6, 6-BROMO-7-{4-[(5-METHYLISOXAZOL-3-YL)METHYL]PIPERAZIN-1-YL}-2-[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]-1H-IMIDAZO[4,5-B]PYRIDINE
Authors:Kosmopoulou, M., Bayliss, R.
Deposit date:2010-02-17
Release date:2010-07-07
Last modified:2018-02-28
Method:X-RAY DIFFRACTION (3.35 Å)
Cite:Imidazo[4,5-b]pyridine derivatives as inhibitors of Aurora kinases: lead optimization studies toward the identification of an orally bioavailable preclinical development candidate.
J. Med. Chem., 53, 2010
2XNE
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STRUCTURE OF AURORA-A BOUND TO AN IMIDAZOPYRAZINE INHIBITOR
Descriptor:SERINE/THREONINE-PROTEIN KINASE 6, 3-chloro-N-(4-morpholin-4-ylphenyl)-6-pyridin-3-ylimidazo[1,2-a]pyrazin-8-amine
Authors:Kosmopoulou, M., Bayliss, R.
Deposit date:2010-08-02
Release date:2010-09-22
Last modified:2018-02-28
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Structure-based design of imidazo[1,2-a]pyrazine derivatives as selective inhibitors of Aurora-A kinase in cells.
Bioorg. Med. Chem. Lett., 20, 2010
2XNG
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STRUCTURE OF AURORA-A BOUND TO A SELECTIVE IMIDAZOPYRAZINE INHIBITOR
Descriptor:SERINE/THREONINE-PROTEIN KINASE 6, N-(3-{3-chloro-8-[(4-morpholin-4-ylphenyl)amino]imidazo[1,2-a]pyrazin-6-yl}benzyl)methanesulfonamide
Authors:Kosmopoulou, M., Bayliss, R.
Deposit date:2010-08-02
Release date:2010-09-22
Last modified:2018-02-28
Method:X-RAY DIFFRACTION (2.605 Å)
Cite:Structure-based design of imidazo[1,2-a]pyrazine derivatives as selective inhibitors of Aurora-A kinase in cells.
Bioorg. Med. Chem. Lett., 20, 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
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
4ER4
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HIGH-RESOLUTION X-RAY ANALYSES OF RENIN INHIBITOR-ASPARTIC PROTEINASE COMPLEXES
Descriptor:ENDOTHIAPEPSIN, H-142
Authors:Foundling, S.I., Watson, F.E., Szelke, M., Blundell, T.L.
Deposit date:1991-01-05
Release date:1991-04-15
Last modified:2017-11-29
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:High resolution X-ray analyses of renin inhibitor-aspartic proteinase complexes.
Nature, 327, 1987
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
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
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