Author results

3IPQ
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X-RAY STRUCTURE OF GW3965 SYNTHETIC AGONIST BOUND TO THE LXR-ALPHA
Descriptor:Oxysterols receptor LXR-alpha, Nuclear receptor coactivator 1, [3-(3-{[2-chloro-3-(trifluoromethyl)benzyl](2,2-diphenylethyl)amino}propoxy)phenyl]acetic acid, ...
Authors:Fradera, X., Vu, D., Nimz, O., Skene, R., Hosfield, D., Wijnands, R., Cooke, A.J., Haunso, A., King, A., Bennet, D.J., McGuire, R., Uitdehaag, J.C.M.
Deposit date:2009-08-18
Release date:2010-06-02
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:X-ray structures of the LXRalpha LBD in its homodimeric form and implications for heterodimer signaling.
J.Mol.Biol., 399, 2010
3IPS
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X-RAY STRUCTURE OF BENZISOXAZOLE SYNTHETIC AGONIST BOUND TO THE LXR-ALPHA
Descriptor:Oxysterols receptor LXR-alpha, Nuclear receptor coactivator 1, SULFATE ION, ...
Authors:Fradera, X., Vu, D., Nimz, O., Skene, R., Hosfield, D., Wijnands, R., Cooke, A.J., Haunso, A., King, A., Bennet, D.J., McGuire, R., Uitdehaag, J.C.M.
Deposit date:2009-08-18
Release date:2010-06-02
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.26 Å)
Cite:X-ray structures of the LXRalpha LBD in its homodimeric form and implications for heterodimer signaling.
J.Mol.Biol., 399, 2010
3IPU
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X-RAY STRUCTURE OF BENZISOXAZOLE UREA SYNTHETIC AGONIST BOUND TO THE LXR-ALPHA
Descriptor:Oxysterols receptor LXR-alpha, Nuclear receptor coactivator 1, 4-{[methyl(3-{[7-propyl-3-(trifluoromethyl)-1,2-benzisoxazol-6-yl]oxy}propyl)carbamoyl]amino}benzoic acid, ...
Authors:Fradera, X., Vu, D., Nimz, O., Skene, R., Hosfield, D., Wijnands, R., Cooke, A.J., Haunso, A., King, A., Bennet, D.J., McGuire, R., Uitdehaag, J.C.M.
Deposit date:2009-08-18
Release date:2010-06-02
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:X-ray structures of the LXRalpha LBD in its homodimeric form and implications for heterodimer signaling.
J.Mol.Biol., 399, 2010
3SOS
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BENZOTHIAZINONE INHIBITOR IN COMPLEX WITH FXIA
Descriptor:Coagulation factor XI, CITRIC ACID, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ...
Authors:Fradera, X., Kazemier, B., Oubrie, A.
Deposit date:2011-06-30
Release date:2012-04-11
Last modified:2013-01-23
Method:X-RAY DIFFRACTION (2.58 Å)
Cite:High-resolution crystal structures of factor XIa coagulation factor in complex with nonbasic high-affinity synthetic inhibitors.
Acta Crystallogr.,Sect.F, 68, 2012
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
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
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
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
3SOR
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FACTOR XIA IN COMPLEX WITH A CLOROPHENYL-TETRAZOLE INHIBITOR
Descriptor:Coagulation factor XI, CITRIC ACID, {4-[(N-{3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]propanoyl}-L-phenylalanyl)amino]phenyl}acetic acid
Authors:Kazemier, B., Oubrie, A.
Deposit date:2011-06-30
Release date:2012-04-11
Last modified:2013-01-23
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:High-resolution crystal structures of factor XIa coagulation factor in complex with nonbasic high-affinity synthetic inhibitors.
Acta Crystallogr.,Sect.F, 68, 2012
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
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
5HJP
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IDENTIFICATION OF LXRBETA SELECTIVE AGONISTS FOR THE TREATMENT OF ALZHEIMER'S DISEASE
Descriptor:Retinoic acid receptor RXR-beta, Oxysterols receptor LXR-beta, 2-chloro-4-{1'-[(2R)-2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]-4,4'-bipiperidin-1-yl}-N,N-dimethylbenzamide, ...
Authors:Parthasarathy, G., Klein, D.
Deposit date:2016-01-13
Release date:2016-04-06
Last modified:2016-04-27
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Identification and in Vivo Evaluation of Liver X Receptor beta-Selective Agonists for the Potential Treatment of Alzheimer's Disease.
J.Med.Chem., 59, 2016
5HJS
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IDENTIFICATION OF LXRBETA SELECTIVE AGONISTS FOR THE TREATMENT OF ALZHEIMER'S DISEASE
Descriptor:Oxysterols receptor LXR-alpha, Nuclear receptor coactivator 1, 2-chloro-4-{1'-[(2R)-2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]-4,4'-bipiperidin-1-yl}-N,N-dimethylbenzamide, ...
Authors:Parthasarathy, G., Klein, D.
Deposit date:2016-01-13
Release date:2016-04-06
Last modified:2016-04-27
Method:X-RAY DIFFRACTION (1.72 Å)
Cite:Identification and in Vivo Evaluation of Liver X Receptor beta-Selective Agonists for the Potential Treatment of Alzheimer's Disease.
J.Med.Chem., 59, 2016
5WO4
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JAK1 COMPLEXED WITH COMPOUND 28
Descriptor:Tyrosine-protein kinase JAK1, 3-[(4-chloro-3-methoxyphenyl)amino]-1-[(3R,4S)-4-cyanooxan-3-yl]-1H-pyrazole-4-carboxamide
Authors:Lesburg, C.A., Patel, S.B.
Deposit date:2017-08-01
Release date:2017-12-06
Last modified:2017-12-27
Method:X-RAY DIFFRACTION (1.84 Å)
Cite:The Discovery of 3-((4-Chloro-3-methoxyphenyl)amino)-1-((3R,4S)-4-cyanotetrahydro-2H-pyran-3-yl)-1H-pyrazole-4-carboxamide, a Highly Ligand Efficient and Efficacious Janus Kinase 1 Selective Inhibitor with Favorable Pharmacokinetic Properties.
J. Med. Chem., 60, 2017
6MUL
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MURINE PI3K DELTA KINSAE DOMAIN - CPD 1
Descriptor:Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform, 1-{1-[8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purin-6-yl]piperidin-4-yl}-1,3-dihydro-2H-imidazo[4,5-b]pyridin-2-one
Authors:Fischmann, T.O.
Deposit date:2018-10-23
Release date:2019-05-01
Last modified:2019-05-22
Method:X-RAY DIFFRACTION (3.09 Å)
Cite:Structure Overhaul Affords a Potent Purine PI3K delta Inhibitor with Improved Tolerability.
J.Med.Chem., 62, 2019
6MUM
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MURINE PI3K DELTA KINSAE DOMAIN - CPD 3
Descriptor:Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform, [(3S)-3-{[8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purin-6-yl]oxy}pyrrolidin-1-yl](oxan-4-yl)methanone
Authors:Fischmann, T.O.
Deposit date:2018-10-23
Release date:2019-05-01
Last modified:2019-05-22
Method:X-RAY DIFFRACTION (3.06 Å)
Cite:Structure Overhaul Affords a Potent Purine PI3K delta Inhibitor with Improved Tolerability.
J.Med.Chem., 62, 2019