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3OVX
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CATHEPSIN S IN COMPLEX WITH A COVALENT INHIBITOR WITH AN ALDEHYDE WARHEAD
Descriptor:Cathepsin S, 2-chloro-N-[(1S)-1-formylpropyl]-3-(trifluoromethyl)benzamide, DIMETHYL SULFOXIDE
Authors:Fradera, X., van Zeeland, M., Uitdehaag, J.C.M.
Deposit date:2010-09-17
Release date:2010-12-22
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.49 Å)
Cite:Trifluoromethylphenyl as P2 for ketoamide-based cathepsin S inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
3OVZ
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CATHEPSIN K IN COMPLEX WITH A COVALENT INHIBITOR WITH A KETOAMIDE WARHEAD
Descriptor:Cathepsin K, N-[(1S)-3-amino-1-ethyl-2,3-dioxopropyl]-2-chloro-4-(pyridin-2-ylmethoxy)-3-(trifluoromethyl)benzamide, SULFATE ION
Authors:Fradera, X., van Zeeland, M., Uitdehaag, J.C.M.
Deposit date:2010-09-17
Release date:2010-12-22
Last modified:2018-01-31
Method:X-RAY DIFFRACTION (2.02 Å)
Cite:Trifluoromethylphenyl as P2 for ketoamide-based cathepsin S inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
3N4C
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6-PHENYL-1H-IMIDAZO[4,5-C]PYRIDINE-4-CARBONITRILE AS CATHEPSIN S INHIBITORS
Descriptor:Cathepsin S, (E)-1-(1-methyl-6-{4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl}-1H-imidazo[4,5-c]pyridin-4-yl)methanimine, DIMETHYL SULFOXIDE, ...
Authors:Fradera, X., Uitdehaag, J.C.M., van Zeeland, M.
Deposit date:2010-05-21
Release date:2011-04-06
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:6-Phenyl-1H-imidazo[4,5-c]pyridine-4-carbonitrile as cathepsin S inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
3KW9
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X-RAY STRUCTURE OF CATHEPSIN K COVALENTLY BOUND TO A TRIAZINE LIGAND
Descriptor:Cathepsin K, 4-(cyclohexylamino)-6-piperazin-1-yl-1,3,5-triazine-2-carbonitrile, trifluoroacetic acid
Authors:Uitdehaag, J.C.M., van Zeeland, M.
Deposit date:2009-12-01
Release date:2010-03-02
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Design and optimization of a series of novel 2-cyano-pyrimidines as cathepsin K inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
3KWZ
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CATHEPSIN K IN COMPLEX WITH A NON-SELECTIVE 2-CYANO-PYRIMIDINE INHIBITOR
Descriptor:Cathepsin K, SULFATE ION, 4-(3-piperidin-1-ylpropyl)-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile
Authors:Fradera, X., Uitdehaag, J.C.M., van Zeeland, M.
Deposit date:2009-12-02
Release date:2010-03-02
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (1.49 Å)
Cite:Design and optimization of a series of novel 2-cyano-pyrimidines as cathepsin K inhibitors
Bioorg.Med.Chem.Lett., 20, 2010
3KX1
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CATHEPSIN K IN COMPLEX WITH A SELECTIVE 2-CYANO-PYRIMIDINE INHIBITOR
Descriptor:Cathepsin K, 4-cycloheptyl-6-(3-piperidin-1-ylpropyl)pyrimidine-2-carbonitrile, SULFATE ION
Authors:Fradera, X., Uitdehaag, J.C.M., van Zeeland, M.
Deposit date:2009-12-02
Release date:2010-03-02
Last modified:2014-02-12
Method:X-RAY DIFFRACTION (1.51 Å)
Cite:Design and optimization of a series of novel 2-cyano-pyrimidines as cathepsin K inhibitors
Bioorg.Med.Chem.Lett., 20, 2010
3N3G
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4-(3-TRIFLUOROMETHYLPHENYL)-PYRIMIDINE-2-CARBONITRILE AS CATHEPSIN S INHIBITORS: N3, NOT N1 IS CRITICALLY IMPORTANT
Descriptor:Cathepsin S, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ...
Authors:Fradera, X., Uitdehaag, J.C.M., van Zeeland, M.
Deposit date:2010-05-20
Release date:2010-07-14
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:4-(3-Trifluoromethylphenyl)-pyrimidine-2-carbonitrile as cathepsin S inhibitors: N3, not N1 is critically important.
Bioorg.Med.Chem.Lett., 20, 2010
3O0U
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CATHEPSIN K COVALENTLY BOUND TO A CYANO-PYRIMIDINE INHIBITOR WITH IMPROVED SELECTIVITY OVER HERG
Descriptor:Cathepsin K, 3-{2-[(E)-iminomethyl]-6-propylpyrimidin-4-yl}-N,N-dimethyl-5-(trifluoromethyl)benzamide
Authors:Fradera, X., van Zeeland, M., Uitdehaag, J.C.M.
Deposit date:2010-07-20
Release date:2011-03-30
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Optimisation of 2-cyano-pyrimidine inhibitors of cathepsin K: improving selectivity over hERG.
Bioorg.Med.Chem.Lett., 20, 2010
3O1G
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CATHEPSIN K COVALENTLY BOUND TO A 2-CYANO PYRIMIDINE INHIBITOR WITH A BENZYL P3 GROUP.
Descriptor:Cathepsin K, SULFATE ION, N-benzyl-3-(2-cyano-6-propylpyrimidin-4-yl)-N-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)benzamide
Authors:Fradera, X., van Zeeland, M., Uitdehaag, J.C.M.
Deposit date:2010-07-21
Release date:2010-10-06
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Optimisation of 2-cyano-pyrimidine inhibitors of cathepsin K: improving selectivity over hERG.
Bioorg.Med.Chem.Lett., 20, 2010
3KWB
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STRUCTURE OF CATK COVALENTLY BOUND TO A DIOXO-TRIAZINE INHIBITOR
Descriptor:Cathepsin K, 3,5-dioxo-4-(3-piperidin-1-ylpropyl)-2-[3-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,2,4-triazine-6-carbonitrile
Authors:Uitdehaag, J.C.M., van Zeeland, M.
Deposit date:2009-12-01
Release date:2010-04-07
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.02 Å)
Cite:Dioxo-triazines as a novel series of cathepsin K inhibitors
Bioorg.Med.Chem.Lett., 20, 2010
3ZS5
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STRUCTURAL BASIS FOR KINASE SELECTIVITY OF THREE CLINICAL P38ALPHA INHIBITORS
Descriptor:MITOGEN-ACTIVATED PROTEIN KINASE 14, 4-[5-(4-FLUORO-PHENYL)-2-(4-METHANESULFINYL-PHENYL)-3H-IMIDAZOL-4-YL]-PYRIDINE, B-OCTYLGLUCOSIDE, ...
Authors:Azevedo, R., van Zeeland, M., Raaijmakers, H.C.A., Kazemier, B., Oubrie, A.
Deposit date:2011-06-23
Release date:2012-07-04
Last modified:2019-05-08
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:X-ray structure of p38 alpha bound to TAK-715: comparison with three classic inhibitors.
Acta Crystallogr. D Biol. Crystallogr., 68, 2012
3ZSG
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X-RAY STRUCTURE OF P38ALPHA BOUND TO TAK-715
Descriptor:MITOGEN-ACTIVATED PROTEIN KINASE 14, TAK-715, B-OCTYLGLUCOSIDE
Authors:Azevedo, R., van Zeeland, M., Raaijmakers, H., Kazemier, B., Oubrie, A.
Deposit date:2011-06-28
Release date:2012-06-13
Last modified:2018-02-07
Method:X-RAY DIFFRACTION (1.89 Å)
Cite:X-ray structure of p38 alpha bound to TAK-715: comparison with three classic inhibitors.
Acta Crystallogr. D Biol. Crystallogr., 68, 2012
3ZSH
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X-RAY STRUCTURE OF P38ALPHA BOUND TO SCIO-469
Descriptor:MITOGEN-ACTIVATED PROTEIN KINASE 14, 2-(6-chloro-5-{[(2R,5S)-4-(4-fluorobenzyl)-2,5-dimethylpiperazin-1-yl]carbonyl}-1-methyl-1H-indol-3-yl)-N,N-dimethyl-2-oxoacetamide, B-OCTYLGLUCOSIDE
Authors:Azevedo, R., van Zeeland, M., Raaijmakers, H., Kazemier, B., Oubrie, A.
Deposit date:2011-06-28
Release date:2012-06-13
Last modified:2018-02-07
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:X-ray structure of p38 alpha bound to TAK-715: comparison with three classic inhibitors.
Acta Crystallogr. D Biol. Crystallogr., 68, 2012
3ZSI
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X-RAY STRUCTURE OF P38ALPHA BOUND TO VX-745
Descriptor:MITOGEN-ACTIVATED PROTEIN KINASE 14, 5-(2,6-dichlorophenyl)-2-[(2,4-difluorophenyl)sulfanyl]-6H-pyrimido[1,6-b]pyridazin-6-one, B-OCTYLGLUCOSIDE
Authors:Azevedo, R., van Zeeland, M., Raaijmakers, H., Kazemier, B., Oubrie, A.
Deposit date:2011-06-28
Release date:2012-06-13
Last modified:2018-02-07
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:X-ray structure of p38 alpha bound to TAK-715: comparison with three classic inhibitors.
Acta Crystallogr. D Biol. Crystallogr., 68, 2012
3R2B
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MK2 KINASE BOUND TO COMPOUND 5B
Descriptor:MAP kinase-activated protein kinase 2, 2'-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]-5',6'-dihydrospiro[piperidine-4,7'-pyrrolo[3,2-c]pyridin]-4'(1'H)-one
Authors:Oubrie, A., van Zeeland, M., Versteegh, J.
Deposit date:2011-03-14
Release date:2011-05-25
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Structure-based lead identification of ATP-competitive MK2 inhibitors.
Bioorg.Med.Chem.Lett., 21, 2011