Author results

1PXN
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HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH THE INHIBITOR 4-[4-(4-METHYL-2-METHYLAMINO-THIAZOL-5-YL)-PYRIMIDIN-2-YLAMINO]-PHENOL
Descriptor:Cell division protein kinase 2, 4-[4-(4-METHYL-2-METHYLAMINO-THIAZOL-5-YL)-PYRIMIDIN-2-YLAMINO]-PHENOL
Authors:Wang, S., Meades, C., Wood, G., Osnowski, A., Anderson, S., Yuill, R., Thomas, M., Mezna, M., Jackson, W., Midgley, C., Griffiths, G., McNae, I., Wu, S.Y., McInnes, C., Zheleva, D., Walkinshaw, M.D., Fischer, P.M.
Deposit date:2003-07-04
Release date:2004-04-13
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:2-Anilino-4-(thiazol-5-yl)pyrimidine CDK inhibitors: synthesis, SAR analysis, X-ray crystallography, and biological activity.
J.Med.Chem., 47, 2004
1PXO
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HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH THE INHIBITOR [4-(2-AMINO-4-METHYL-THIAZOL-5-YL)-PYRIMIDIN-2-YL]-(3-NITRO-PHENYL)-AMINE
Descriptor:Cell division protein kinase 2, [4-(2-AMINO-4-METHYL-THIAZOL-5-YL)-PYRIMIDIN-2-YL]-(3-NITRO-PHENYL)-AMINE
Authors:Wang, S., Meades, C., Wood, G., Osnowski, A., Anderson, S., Yuill, R., Thomas, M., Mezna, M., Jackson, W., Midgley, C., Griffiths, G., McNae, I., Wu, S.Y., McInnes, C., Zheleva, D., Walkinshaw, M.D., Fischer, P.M.
Deposit date:2003-07-04
Release date:2004-04-13
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.96 Å)
Cite:2-Anilino-4-(thiazol-5-yl)pyrimidine CDK inhibitors: synthesis, SAR analysis, X-ray crystallography, and biological activity.
J.Med.Chem., 47, 2004
1PXP
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HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH THE INHIBITOR N-[4-(2,4-DIMETHYL-THIAZOL-5-YL)-PYRIMIDIN-2-YL]-N',N'-DIMETHYL-BENZENE-1,4-DIAMINE
Descriptor:Cell division protein kinase 2, N-[4-(2,4-DIMETHYL-THIAZOL-5-YL)-PYRIMIDIN-2-YL]-N',N'-DIMETHYL-BENZENE-1,4-DIAMINE
Authors:Wang, S., Meades, C., Wood, G., Osnowski, A., Anderson, S., Yuill, R., Thomas, M., Mezna, M., Jackson, W., Midgley, C., Griffiths, G., McNae, I., Wu, S.Y., McInnes, C., Zheleva, D., Walkinshaw, M.D., Fischer, P.M.
Deposit date:2003-07-04
Release date:2004-04-13
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:2-Anilino-4-(thiazol-5-yl)pyrimidine CDK inhibitors: synthesis, SAR analysis, X-ray crystallography, and biological activity.
J.Med.Chem., 47, 2004
2C5N
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DIFFERENTIAL BINDING OF INHIBITORS TO ACTIVE AND INACTIVE CDK2 PROVIDES INSIGHTS FOR DRUG DESIGN
Descriptor:CELL DIVISION PROTEIN KINASE 2, CYCLIN A2, N-[4-(2,4-DIMETHYL-THIAZOL-5-YL)-PYRIMIDIN-2-YL]-N',N'-DIMETHYL-BENZENE-1,4-DIAMINE
Authors:Kontopidis, G., McInnes, C., Pandalaneni, S.R., McNae, I., Gibson, D., Mezna, M., Thomas, M., Wood, G., Wang, S., Walkinshaw, M.D., Fischer, P.M.
Deposit date:2005-10-30
Release date:2006-03-01
Last modified:2019-04-03
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Differential Binding of Inhibitors to Active and Inactive Cdk2 Provides Insights for Drug Design.
Chem.Biol., 13, 2006
2C5O
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DIFFERENTIAL BINDING OF INHIBITORS TO ACTIVE AND INACTIVE CDK2 PROVIDES INSIGHTS FOR DRUG DESIGN
Descriptor:CELL DIVISION PROTEIN KINASE 2, CYCLIN A2, 4-(2,4-DIMETHYL-1,3-THIAZOL-5-YL)PYRIMIDIN-2-AMINE
Authors:Kontopidis, G., McInnes, C., Pandalaneni, S.R., McNae, I., Gibson, D., Mezna, M., Thomas, M., Wood, G., Wang, S., Walkinshaw, M.D., Fischer, P.M.
Deposit date:2005-10-30
Release date:2006-03-01
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Differential Binding of Inhibitors to Active and Inactive Cdk2 Provides Insights for Drug Design.
Chem.Biol., 13, 2006
2C5V
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DIFFERENTIAL BINDING OF INHIBITORS TO ACTIVE AND INACTIVE CDK2 PROVIDES INSIGHTS FOR DRUG DESIGN
Descriptor:CELL DIVISION PROTEIN KINASE 2, CYCLIN A2, ALA-ALA-ABA-ARG-SER-LEU-ILE-PFF-NH2, ...
Authors:Kontopidis, G., McInnes, C., Pandalaneni, S.R., McNae, I., Gibson, D., Mezna, M., Thomas, M., Wood, G., Wang, S., Walkinshaw, M.D., Fischer, P.M.
Deposit date:2005-11-02
Release date:2006-03-01
Last modified:2017-02-08
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Differential Binding of Inhibitors to Active and Inactive Cdk2 Provides Insights for Drug Design.
Chem.Biol., 13, 2006
2C5X
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DIFFERENTIAL BINDING OF INHIBITORS TO ACTIVE AND INACTIVE CDK2 PROVIDES INSIGHTS FOR DRUG DESIGN
Descriptor:CELL DIVISION PROTEIN KINASE 2, CYCLIN A2, HYDROXY(OXO)(3-{[(2Z)-4-[3-(1H-1,2,4-TRIAZOL-1-YLMETHYL)PHENYL]PYRIMIDIN-2(5H)-YLIDENE]AMINO}PHENYL)AMMONIUM
Authors:Kontopidis, G., Mcinnes, C., Pandalaneni, S.R., Mcnae, I., Gibson, D., Mezna, M., Thomas, M., Wood, G., Wang, S., Walkinshaw, M.D., Fischer, P.M.
Deposit date:2005-11-03
Release date:2006-03-01
Last modified:2019-04-03
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Differential Binding of Inhibitors to Active and Inactive Cdk2 Provides Insights for Drug Design.
Chem.Biol., 13, 2006
2C5Y
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DIFFERENTIAL BINDING OF INHIBITORS TO ACTIVE AND INACTIVE CDK2 PROVIDES INSIGHTS FOR DRUG DESIGN
Descriptor:CELL DIVISION PROTEIN KINASE 2, HYDROXY(OXO)(3-{[(2Z)-4-[3-(1H-1,2,4-TRIAZOL-1-YLMETHYL)PHENYL]PYRIMIDIN-2(5H)-YLIDENE]AMINO}PHENYL)AMMONIUM
Authors:Kontopidis, G., McInnes, C., Pandalaneni, S.R., McNae, I., Gibson, D., Mezna, M., Thomas, M., Wood, G., Wang, S., Walkinshaw, M.D., Fischer, P.M.
Deposit date:2005-11-03
Release date:2006-03-01
Last modified:2019-01-30
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Differential Binding of Inhibitors to Active and Inactive Cdk2 Provides Insights for Drug Design.
Chem.Biol., 13, 2006
2XMY
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DISCOVERY AND CHARACTERISATION OF 2-ANILINO-4-(THIAZOL-5-YL) PYRIMIDINE TRANSCRIPTIONAL CDK INHIBITORS AS ANTICANCER AGENTS
Descriptor:CELL DIVISION PROTEIN KINASE 2, 4-[4-(3,4-DIMETHYL-2-OXO-2,3-DIHYDRO-THIAZOL-5-YL)-PYRIMIDIN-2-YLAMINO]-N-(2-METHOXY-ETHYL)-BENZENESULFONAMIDE
Authors:Wang, S., Griffiths, G., Midgley, C.A., Barnett, A.L., Cooper, M., Grabarek, J., Ingram, L., Jackson, W., Kontopidis, G., McClue, S.J., McInnes, C., McLachlan, J., Meades, C., Mezna, M., Stuart, I., Thomas, M.P., Zheleva, D.I., Lane, D.P., Jackson, R.C., Glover, D.M., Blake, D.G., Fischer, P.M.
Deposit date:2010-07-29
Release date:2010-11-10
Last modified:2012-03-28
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Discovery and Characterisation of 2-Anilino-4-(Thiazol-5-Yl)Pyrimidine Transcriptional Cdk Inhibitors as Anticancer Agents
Chem.Biol., 17, 2010
2XNB
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DISCOVERY AND CHARACTERISATION OF 2-ANILINO-4-(THIAZOL-5-YL) PYRIMIDINE TRANSCRIPTIONAL CDK INHIBITORS AS ANTICANCER AGENTS
Descriptor:CELL DIVISION PROTEIN KINASE 2, 3,4-DIMETHYL-5-(2-{[(1Z)-4-PIPERAZIN-1-YLCYCLOHEXA-2,4-DIEN-1-YLIDENE]AMINO}PYRIMIDIN-4-YL)-1,3-THIAZOL-2(3H)-ONE
Authors:Wang, S., Griffiths, G., Midgley, C.A., Barnett, A.L., Cooper, M., Grabarek, J., Ingram, L., Jackson, W., Kontopidis, G., McClue, S.J., McInnes, C., McLachlan, J., Meades, C., Mezna, M., Stuart, I., Thomas, M.P., Zheleva, D.I., Lane, D.P., Jackson, R.C., Glover, D.M., Blake, D.G., Fischer, P.M.
Deposit date:2010-08-01
Release date:2010-11-10
Last modified:2012-03-28
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Discovery and Characterisation of 2-Anilino-4-(Thiazol-5-Yl)Pyrimidine Transcriptional Cdk Inhibitors as Anticancer Agents
Chem.Biol., 17, 2010
3QFV
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MRCK BETA IN COMPLEX WITH TPCA-1
Descriptor:CDC42BPB protein, 2-(carbamoylamino)-5-(4-fluorophenyl)thiophene-3-carboxamide, 1,2-ETHANEDIOL, ...
Authors:Heikkila, T.J., Wheatley, E., Crighton, D., Schroder, E., Boakes, A., Kaye, S.J., Mezna, M., Pang, L., Rushbrooke, M., Turnbull, A., Olson, M.F.
Deposit date:2011-01-23
Release date:2011-10-12
Last modified:2013-08-28
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Co-crystal structures of inhibitors with MRCK beta , a key regulator of tumor cell invasion.
Plos One, 6, 2011
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
5OTE
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MRCK BETA IN COMPLEX WITH BDP-00008900
Descriptor:Serine/threonine-protein kinase MRCK beta, 2-[4-[(6~{S})-1,8-diazaspiro[5.5]undecan-8-yl]-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole, CHLORIDE ION, ...
Authors:Schuettelkopf, A.W.
Deposit date:2017-08-21
Release date:2018-02-21
Last modified:2018-04-25
Method:X-RAY DIFFRACTION (1.68 Å)
Cite:Discovery of Potent and Selective MRCK Inhibitors with Therapeutic Effect on Skin Cancer.
Cancer Res., 78, 2018
5OTF
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MRCK BETA IN COMPLEX WITH BDP-00009066
Descriptor:Serine/threonine-protein kinase MRCK beta, CHLORIDE ION, 1,2-ETHANEDIOL, ...
Authors:Schuettelkopf, A.W.
Deposit date:2017-08-21
Release date:2018-02-21
Last modified:2018-04-25
Method:X-RAY DIFFRACTION (2 Å)
Cite:Discovery of Potent and Selective MRCK Inhibitors with Therapeutic Effect on Skin Cancer.
Cancer Res., 78, 2018
1PXM
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HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH THE INHIBITOR 3-[4-(2,4-DIMETHYL-THIAZOL-5-YL)-PYRIMIDIN-2-YLAMINO]-PHENOL
Descriptor:Cell division protein kinase 2, 3-[4-(2,4-DIMETHYL-THIAZOL-5-YL)-PYRIMIDIN-2-YLAMINO]-PHENOL
Authors:Wang, S., Meades, C., Wood, G., Osnowski, A., Anderson, S., Yuill, R., Thomas, M., Jackson, W., Midgley, C., Griffiths, G., McNae, I., Wu, S.Y., McInnes, C., Zheleva, D., Walkinshaw, M.D., Fischer, P.M.
Deposit date:2003-07-04
Release date:2004-04-13
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.53 Å)
Cite:2-Anilino-4-(thiazol-5-yl)pyrimidine CDK inhibitors: synthesis, SAR analysis, X-ray crystallography, and biological activity.
J.Med.Chem., 47, 2004
3TKU
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MRCK BETA IN COMPLEX WITH FASUDIL
Descriptor:Serine/threonine-protein kinase MRCK beta, 5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE, 1,2-ETHANEDIOL
Authors:Heikkila, T.J., Turnbull, A., Wheatley, E., Schroder, E., Crighton, D., Olson, M.F.
Deposit date:2011-08-29
Release date:2011-10-05
Last modified:2012-04-11
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Co-crystal structures of inhibitors with MRCK, a key regulator of tumor cell invasion
Plos One, 6, 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
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