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4FA6
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DESIGN AND SYNTHESIS OF A NOVEL PYRROLIDINYL PYRIDO PYRIMIDINONE DERIVATIVE AS A POTENT INHIBITOR OF PI3KA AND MTOR
Descriptor:Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, 2-amino-8-cyclopentyl-4-methyl-6-(1H-pyrazol-4-yl)pyrido[2,3-d]pyrimidin-7(8H)-one
Authors:Pannifer, A., Greasley, S.E.
Deposit date:2012-05-21
Release date:2013-04-03
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Design and synthesis of a novel pyrrolidinyl pyrido pyrimidinone derivative as a potent inhibitor of PI3Kalpha and mTOR
Bioorg.Med.Chem.Lett., 22, 2012
3ZW3
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FRAGMENT BASED DISCOVERY OF A NOVEL AND SELECTIVE PI3 KINASE INHIBITOR
Descriptor:PHOSPHATIDYLINOSITOL-4,5-BISPHOSPHATE 3-KINASE CATALYTIC SUBUNIT GAMMA ISOFORM, N-{6-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]imidazo[1,2-a]pyridin-2-yl}acetamide
Authors:Brown, D.G., Hughes, S.J., Milan, D.S., Kilty, I.C., Lewthwaite, R.A., Mathias, J.P., O'Reilly, M.A., Pannifer, A., Phelan, A., Baldock, D.A.
Deposit date:2011-07-28
Release date:2011-09-28
Last modified:2018-02-07
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Fragment based discovery of a novel and selective PI3 kinase inhibitor.
Bioorg. Med. Chem. Lett., 21, 2011
4BEX
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STRUCTURE OF HUMAN COFILIN1
Descriptor:COFILIN-1
Authors:Klejnot, M., Gabrielsen, M., Cameron, J., Mleczak, A., Talapatra, S.K., Kozielski, F., Pannifer, A., Olson, M.F.
Deposit date:2013-03-12
Release date:2013-08-28
Last modified:2013-09-18
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Analysis of the Human Cofilin1 Structure Reveals Conformational Changes Required for Actin-Binding
Acta Crystallogr.,Sect.D, 69, 2013
1URW
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CDK2 IN COMPLEX WITH AN IMIDAZO[1,2-B]PYRIDAZINE
Descriptor:CELL DIVISION PROTEIN KINASE 2, 2-[4-(N-(3-DIMETHYLAMINOPROPYL)SULPHAMOYL)ANILINO]-
Authors:Byth, K.F., Cooper, N., Culshaw, J.D., Heaton, D.W., Oakes, S.E., Minshull, C.A., Norman, R.A., Pauptit, R.A., Tucker, J.A., Breed, J., Pannifer, A., Rowsell, S., Stanway, J.J., Valentine, A.L., Thomas, A.P.
Deposit date:2003-11-11
Release date:2004-04-23
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Imidazo[1,2-B]Pyridazines: A Potent and Selective Class of Cyclin-Dependent Kinase Inhibitors
Bioorg.Med.Chem.Lett., 14, 2004
2LDA
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SOLUTION STRUCTURE OF THE ESTROGEN RECEPTOR-BINDING STAPLED PEPTIDE SP2 (AC-HKXLHQXLQDS-NH2)
Descriptor:Estrogen receptor-binding stapled peptide SP2
Authors:Phillips, C., Bazin, R., Bent, A., Davies, N., Moore, R., Pannifer, A., Pickford, A., Prior, S., Read, C., Roberts, L., Schade, M., Scott, A., Brown, D., Xu, B., Irving, S.
Deposit date:2011-05-20
Release date:2011-07-06
Last modified:2011-07-13
Method:SOLUTION NMR
Cite:Design and structure of stapled peptides binding to estrogen receptors.
J.Am.Chem.Soc., 133, 2011
2LDC
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SOLUTION STRUCTURE OF THE ESTROGEN RECEPTOR-BINDING STAPLED PEPTIDE SP1 (AC-HXILHXLLQDS-NH2)
Descriptor:Estrogen receptor-binding stapled peptide SP1
Authors:Phillips, C., Bazin, R., Bent, A., Davies, N., Moore, R., Pannifer, A., Pickford, A., Prior, S., Read, C., Roberts, L., Schade, M., Scott, A., Brown, D., Xu, B., Irving, S.
Deposit date:2011-05-20
Release date:2011-07-06
Last modified:2011-07-13
Method:SOLUTION NMR
Cite:Design and structure of stapled peptides binding to estrogen receptors.
J.Am.Chem.Soc., 133, 2011
2LDD
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SOLUTION STRUCTURE OF THE ESTROGEN RECEPTOR-BINDING STAPLED PEPTIDE SP6 (AC-EKHKILXRLLXDS-NH2)
Descriptor:Estrogen receptor-binding stapled peptide SP6
Authors:Phillips, C., Bazin, R., Bent, A., Davies, N., Moore, R., Pannifer, A., Pickford, A., Prior, S., Read, C., Roberts, L., Schade, M., Scott, A., Brown, D., Xu, B., Irving, S.
Deposit date:2011-05-21
Release date:2011-07-06
Last modified:2011-07-13
Method:SOLUTION NMR
Cite:Design and structure of stapled peptides binding to estrogen receptors.
J.Am.Chem.Soc., 133, 2011
3ZVV
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FRAGMENT BOUND TO PI3KINASE GAMMA
Descriptor:PHOSPHATIDYLINOSITOL-4,5-BISPHOSPHATE 3-KINASE CATALYTIC SUBUNIT GAMMA ISOFORM, 5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-amine
Authors:Hughes, S.J., Milan, D.S., Kilty, I.C., Lewthwaite, R.A., Mathias, J.P., O'Reilly, M.A., Phelan, A., Baldock, D.A., Brown, D.G.
Deposit date:2011-07-27
Release date:2011-09-28
Last modified:2018-02-07
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Fragment based discovery of a novel and selective PI3 kinase inhibitor.
Bioorg. Med. Chem. Lett., 21, 2011
6I0Z
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CRYSTAL STRUCTURE OF FASCIN IN COMPLEX WITH COMPOUND 1
Descriptor:Fascin, ~{N}-(2,4-dichlorophenyl)-~{N}-methyl-ethanamide
Authors:Schuettelkopf, A.W.
Deposit date:2018-10-27
Release date:2019-02-27
Last modified:2019-03-20
Method:X-RAY DIFFRACTION (1.77 Å)
Cite:Structure-based design, synthesis and biological evaluation of a novel series of isoquinolone and pyrazolo[4,3-c]pyridine inhibitors of fascin 1 as potential anti-metastatic agents.
Bioorg.Med.Chem.Lett., 29, 2019
6I10
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CRYSTAL STRUCTURE OF FASCIN IN COMPLEX WITH COMPOUND 2
Descriptor:Fascin, 1-[(3~{R})-1,1-bis(oxidanylidene)thiolan-3-yl]-5-[(3,4-dichlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-one, ACETATE ION, ...
Authors:Schuettelkopf, A.W.
Deposit date:2018-10-27
Release date:2019-02-27
Last modified:2019-03-20
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structure-based design, synthesis and biological evaluation of a novel series of isoquinolone and pyrazolo[4,3-c]pyridine inhibitors of fascin 1 as potential anti-metastatic agents.
Bioorg.Med.Chem.Lett., 29, 2019
6I11
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CRYSTAL STRUCTURE OF FASCIN IN COMPLEX WITH COMPOUND 3
Descriptor:Fascin, ACETATE ION, ~{N}-(1-methylpyrazol-4-yl)-1-oxidanylidene-2-(phenylmethyl)isoquinoline-4-carboxamide
Authors:Schuettelkopf, A.W.
Deposit date:2018-10-27
Release date:2019-02-27
Last modified:2019-03-20
Method:X-RAY DIFFRACTION (1.67 Å)
Cite:Structure-based design, synthesis and biological evaluation of a novel series of isoquinolone and pyrazolo[4,3-c]pyridine inhibitors of fascin 1 as potential anti-metastatic agents.
Bioorg.Med.Chem.Lett., 29, 2019
6I12
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CRYSTAL STRUCTURE OF FASCIN IN COMPLEX WITH COMPOUND 5
Descriptor:Fascin, ACETATE ION, 2-[(4-chlorophenyl)methyl]-~{N}-(1-methylpyrazol-4-yl)-1-oxidanylidene-isoquinoline-4-carboxamide
Authors:Schuettelkopf, A.W.
Deposit date:2018-10-27
Release date:2019-02-27
Last modified:2019-03-20
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Structure-based design, synthesis and biological evaluation of a novel series of isoquinolone and pyrazolo[4,3-c]pyridine inhibitors of fascin 1 as potential anti-metastatic agents.
Bioorg.Med.Chem.Lett., 29, 2019
6I13
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CRYSTAL STRUCTURE OF FASCIN IN COMPLEX WITH COMPOUND 7
Descriptor:Fascin, ACETATE ION, 1,2-ETHANEDIOL, ...
Authors:Schuettelkopf, A.W.
Deposit date:2018-10-27
Release date:2019-02-27
Last modified:2019-03-20
Method:X-RAY DIFFRACTION (1.79 Å)
Cite:Structure-based design, synthesis and biological evaluation of a novel series of isoquinolone and pyrazolo[4,3-c]pyridine inhibitors of fascin 1 as potential anti-metastatic agents.
Bioorg.Med.Chem.Lett., 29, 2019
6I14
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CRYSTAL STRUCTURE OF FASCIN IN COMPLEX WITH COMPOUND 9
Descriptor:Fascin, ACETATE ION, 2-[(3,4-dichlorophenyl)methyl]-~{N}-(1-methylpyrazol-4-yl)-1-oxidanylidene-isoquinoline-4-carboxamide
Authors:Schuettelkopf, A.W.
Deposit date:2018-10-27
Release date:2019-02-27
Last modified:2019-03-20
Method:X-RAY DIFFRACTION (1.73 Å)
Cite:Structure-based design, synthesis and biological evaluation of a novel series of isoquinolone and pyrazolo[4,3-c]pyridine inhibitors of fascin 1 as potential anti-metastatic agents.
Bioorg.Med.Chem.Lett., 29, 2019
6I15
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CRYSTAL STRUCTURE OF FASCIN IN COMPLEX WITH COMPOUND 11
Descriptor:Fascin, 1,2-ETHANEDIOL, ACETATE ION, ...
Authors:Schuettelkopf, A.W.
Deposit date:2018-10-27
Release date:2019-02-27
Last modified:2019-03-20
Method:X-RAY DIFFRACTION (1.91 Å)
Cite:Structure-based design, synthesis and biological evaluation of a novel series of isoquinolone and pyrazolo[4,3-c]pyridine inhibitors of fascin 1 as potential anti-metastatic agents.
Bioorg.Med.Chem.Lett., 29, 2019
6I16
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CRYSTAL STRUCTURE OF FASCIN IN COMPLEX WITH COMPOUND 15
Descriptor:Fascin, ACETATE ION, 6-[(3,4-dichlorophenyl)methyl]-~{N}-(1-methylpyrazol-4-yl)-5-oxidanylidene-1,6-naphthyridine-8-carboxamide
Authors:Schuettelkopf, A.W.
Deposit date:2018-10-27
Release date:2019-02-27
Last modified:2019-03-20
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structure-based design, synthesis and biological evaluation of a novel series of isoquinolone and pyrazolo[4,3-c]pyridine inhibitors of fascin 1 as potential anti-metastatic agents.
Bioorg.Med.Chem.Lett., 29, 2019
6I17
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CRYSTAL STRUCTURE OF FASCIN IN COMPLEX WITH COMPOUND 24
Descriptor:Fascin, ACETATE ION, 1,2-ETHANEDIOL, ...
Authors:Schuettelkopf, A.W.
Deposit date:2018-10-27
Release date:2019-02-27
Last modified:2019-03-20
Method:X-RAY DIFFRACTION (1.56 Å)
Cite:Structure-based design, synthesis and biological evaluation of a novel series of isoquinolone and pyrazolo[4,3-c]pyridine inhibitors of fascin 1 as potential anti-metastatic agents.
Bioorg.Med.Chem.Lett., 29, 2019
6I18
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CRYSTAL STRUCTURE OF FASCIN IN COMPLEX WITH BDP-13176
Descriptor:Fascin, ACETATE ION, 1,2-ETHANEDIOL, ...
Authors:Schuettelkopf, A.W.
Deposit date:2018-10-27
Release date:2019-02-27
Last modified:2019-03-20
Method:X-RAY DIFFRACTION (1.49 Å)
Cite:Structure-based design, synthesis and biological evaluation of a novel series of isoquinolone and pyrazolo[4,3-c]pyridine inhibitors of fascin 1 as potential anti-metastatic agents.
Bioorg.Med.Chem.Lett., 29, 2019
2IEG
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CRYSTAL STRUCTURE OF RABBIT MUSCLE GLYCOGEN PHOSPHORYLASE IN COMPLEX WITH 3,4-DIHYDRO-2-QUINOLONE
Descriptor:Glycogen phosphorylase, muscle form, (5-HYDROXY-4,6-DIMETHYLPYRIDIN-3-YL)METHYL DIHYDROGEN PHOSPHATE, ...
Authors:Birch, A.M., Kenny, P.W., Oikonomakos, N.G., Otterbein, L., Schofield, P., Whittamore, P.R.O., Whalley, D.P., Rowsell, S., Pauptit, R., Pannifer, A., Breed, J., Minshull, C.
Deposit date:2006-09-19
Release date:2006-12-26
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Development of potent, orally active 1-substituted-3,4-dihydro-2-quinolone glycogen phosphorylase inhibitors.
Bioorg.Med.Chem.Lett., 17, 2007
2IEI
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CRYSTAL STRUCTURE OF RABBIT MUSCLE GLYCOGEN PHOSPHORYLASE IN COMPLEX WITH 3,4-DIHYDRO-2-QUINOLONE
Descriptor:Glycogen phosphorylase, muscle form, (5-HYDROXY-4,6-DIMETHYLPYRIDIN-3-YL)METHYL DIHYDROGEN PHOSPHATE, ...
Authors:Birch, A.M., Kenny, P.W., Oikonomakos, N.G., Otterbein, L., Schofield, P., Whittamore, P.R.O., Whalley, D.P., Rowsell, S., Pauptit, R., Pannifer, A., Breed, J., Minshull, C.
Deposit date:2006-09-19
Release date:2006-12-26
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.91 Å)
Cite:Development of potent, orally active 1-substituted-3,4-dihydro-2-quinolone glycogen phosphorylase inhibitors.
Bioorg.Med.Chem.Lett., 17, 2007
4FAD
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DESIGN AND SYNTHESIS OF A NOVEL PYRROLIDINYL PYRIDO PYRIMIDINONE DERIVATIVE AS A POTENT INHIBITOR OF PI3KA AND MTOR
Descriptor:Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, 2-amino-6-(5-fluoro-6-methoxypyridin-3-yl)-4-methyl-8-(pyrrolidin-1-yl)pyrido[2,3-d]pyrimidin-7(8H)-one
Authors:Greasley, S.E., Knighton, D.R., LaFleur Rogers, C.M.
Deposit date:2012-05-22
Release date:2013-04-03
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Design and synthesis of a novel pyrrolidinyl pyrido pyrimidinone derivative as a potent inhibitor of PI3Kalpha and mTOR
Bioorg.Med.Chem.Lett., 22, 2012
4UAK
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MRCK BETA IN COMPLEX WITH ADP
Descriptor:Serine/threonine-protein kinase MRCK beta, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ...
Authors:Schuettelkopf, A.W.
Deposit date:2014-08-10
Release date:2014-10-22
Method:X-RAY DIFFRACTION (1.73 Å)
Cite:A novel small-molecule MRCK inhibitor blocks cancer cell invasion.
Cell Commun. Signal, 12, 2014
4UAL
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MRCK BETA IN COMPLEX WITH BDP00005290
Descriptor:Serine/threonine-protein kinase MRCK beta, 4-chloro-1-(piperidin-4-yl)-N-[3-(pyridin-2-yl)-1H-pyrazol-4-yl]-1H-pyrazole-3-carboxamide, CHLORIDE ION, ...
Authors:Schuettelkopf, A.W.
Deposit date:2014-08-10
Release date:2014-10-22
Method:X-RAY DIFFRACTION (1.71 Å)
Cite:A novel small-molecule MRCK inhibitor blocks cancer cell invasion.
Cell Commun. Signal, 12, 2014