Author results

2GC8
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STRUCTURE OF A PROLINE SULFONAMIDE INHIBITOR BOUND TO HCV NS5B POLYMERASE
Descriptor:RNA-directed RNA polymerase, 1-[(2-AMINO-4-CHLORO-5-METHYLPHENYL)SULFONYL]-L-PROLINE
Authors:Gopalsamy, A., Chopra, R., Lim, K., Ciszewski, G., Shi, M., Curran, K.J., Sukits, S.F., Svenson, K., Bard, J., Ellingboe, J.W., Agarwal, A., Krishnamurthy, G., Howe, A.Y., Orlowski, M., Feld, B., O'connell, J., Mansour, T.S.
Deposit date:2006-03-13
Release date:2006-06-13
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Discovery of Proline Sulfonamides as Potent and Selective Hepatitis C Virus NS5b Polymerase Inhibitors. Evidence for a New NS5b Polymerase Binding Site.
J.Med.Chem., 49, 2006
3BM9
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DISCOVERY OF BENZISOXAZOLES AS POTENT INHIBITORS OF CHAPERONE HSP90
Descriptor:Heat shock protein HSP 90-alpha, 4-bromo-6-(6-hydroxy-1,2-benzisoxazol-3-yl)benzene-1,3-diol
Authors:Gopalsamy, A., Shi, M., Vogan, E.M., Golas, J., Jacob, J., Johnson, J., Lee, F., Nilakantan, R., Peterson, R., Svenson, K., Tam, M.S., Wen, Y., Chopra, R., Ellingboe, J., Arndt, K., Boschelli, F.
Deposit date:2007-12-12
Release date:2008-07-08
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Discovery of benzisoxazoles as potent inhibitors of chaperone heat shock protein 90.
J.Med.Chem., 51, 2008
3BMY
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DISCOVERY OF BENZISOXAZOLES AS POTENT INHIBITORS OF CHAPERONE HSP90
Descriptor:Heat shock protein HSP 90-alpha, 4-chloro-6-{5-[(2-morpholin-4-ylethyl)amino]-1,2-benzisoxazol-3-yl}benzene-1,3-diol
Authors:Gopalsamy, A., Shi, M., Vogan, E.M., Golas, J., Jacob, J., Johnson, J., Lee, F., Nilakantan, R., Peterson, R., Svenson, K., Tam, M.S., Wen, Y., Chopra, R., Ellingboe, J., Arndt, K., Boschelli, F.
Deposit date:2007-12-13
Release date:2008-07-08
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Discovery of benzisoxazoles as potent inhibitors of chaperone heat shock protein 90.
J.Med.Chem., 51, 2008
4FUL
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PI3 KINASE GAMMA BOUND TO A PYRMIDINE INHIBITOR
Descriptor:Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, 4-({4-[3-(piperidin-1-ylcarbonyl)phenyl]pyrimidin-2-yl}amino)benzenesulfonamide
Authors:Gopalsamy, A., Bennett, E.M., Shi, M., Zhang, W.G., Bard, J., Yu, K.
Deposit date:2012-06-28
Release date:2012-10-17
Last modified:2012-10-31
Method:X-RAY DIFFRACTION (2.47 Å)
Cite:Identification of pyrimidine derivatives as hSMG-1 inhibitors.
Bioorg.Med.Chem.Lett., 22, 2012
3G42
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CRYSTAL STRUCTURE OF TACE WITH TRYPTOPHAN SULFONAMIDE DERIVATIVE INHIBITOR
Descriptor:ADAM 17, N-{[4-(but-2-yn-1-yloxy)phenyl]sulfonyl}-5-methyl-D-tryptophan, ZINC ION
Authors:Xu, W., Park, K., Gopalsamy, A., Aplasca, A., Zhang, Y.H., Levin, J.I.
Deposit date:2009-02-03
Release date:2009-05-19
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Synthesis and activity of tryptophan sulfonamide derivatives as novel non-hydroxamate TNF-alpha converting enzyme (TACE) inhibitors.
Bioorg.Med.Chem., 17, 2009
2R7B
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CRYSTAL STRUCTURE OF THE PHOSPHOINOSITIDE-DEPENDENT KINASE-1 (PDK-1)CATALYTIC DOMAIN BOUND TO A DIBENZONAPHTHYRIDINE INHIBITOR
Descriptor:Phosphoinositide-dependent protein kinase 1, SULFATE ION, O-PHOSPHOETHANOLAMINE, ...
Authors:Olland, A.M.
Deposit date:2007-09-07
Release date:2008-09-09
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Discovery of Dibenzo[c,f][2,7]naphthyridines as Potent and Selective 3-Phosphoinositide-Dependent Kinase-1 Inhibitors.
J.Med.Chem., 50, 2007
6DBK
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TYK2 WITH COMPOUND 8
Descriptor:Non-receptor tyrosine-protein kinase TYK2, 4-({4-[(1S,4S)-5-(cyanoacetyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-2-yl}amino)-N-ethylbenzamide
Authors:Vajdos, F.F.
Deposit date:2018-05-03
Release date:2018-08-29
Last modified:2018-11-07
Method:X-RAY DIFFRACTION (2 Å)
Cite:Dual Inhibition of TYK2 and JAK1 for the Treatment of Autoimmune Diseases: Discovery of (( S)-2,2-Difluorocyclopropyl)((1 R,5 S)-3-(2-((1-methyl-1 H-pyrazol-4-yl)amino)pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone (PF-06700841).
J. Med. Chem., 61, 2018
6DBM
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TYK2 WITH COMPOUND 23
Descriptor:Non-receptor tyrosine-protein kinase TYK2, [(1S)-2,2-difluorocyclopropyl][(1R,5S)-3-{2-[(1-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
Authors:Vajdos, F.F.
Deposit date:2018-05-03
Release date:2018-08-29
Last modified:2018-11-07
Method:X-RAY DIFFRACTION (2.368 Å)
Cite:Dual Inhibition of TYK2 and JAK1 for the Treatment of Autoimmune Diseases: Discovery of (( S)-2,2-Difluorocyclopropyl)((1 R,5 S)-3-(2-((1-methyl-1 H-pyrazol-4-yl)amino)pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone (PF-06700841).
J. Med. Chem., 61, 2018
6DBN
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JAK1 WITH COMPOUND 23
Descriptor:Tyrosine-protein kinase JAK1, [(1S)-2,2-difluorocyclopropyl][(1R,5S)-3-{2-[(1-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
Authors:Vajdos, F.F.
Deposit date:2018-05-03
Release date:2018-08-29
Last modified:2018-11-07
Method:X-RAY DIFFRACTION (2.48 Å)
Cite:Dual Inhibition of TYK2 and JAK1 for the Treatment of Autoimmune Diseases: Discovery of (( S)-2,2-Difluorocyclopropyl)((1 R,5 S)-3-(2-((1-methyl-1 H-pyrazol-4-yl)amino)pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone (PF-06700841).
J. Med. Chem., 61, 2018
5HI3
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BINDING SITE ELUCIDATION AND STRUCTURE GUIDED DESIGN OF MACROCYCLIC IL-17A ANTAGONISTS
Descriptor:Interleukin-17A, CAT-2000 FAB heavy chain, CAT-2000 FAB light chain, ...
Authors:Liu, S.
Deposit date:2016-01-11
Release date:2016-08-31
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Binding site elucidation and structure guided design of macrocyclic IL-17A antagonists.
Sci Rep, 6, 2016
5HI4
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BINDING SITE ELUCIDATION AND STRUCTURE GUIDED DESIGN OF MACROCYCLIC IL-17A ANTAGONISTS
Descriptor:Interleukin-17A, CAT-2000 FAB heavy chain, CAT-2000 FAB light chain, ...
Authors:Liu, S.
Deposit date:2016-01-11
Release date:2016-08-31
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Binding site elucidation and structure guided design of macrocyclic IL-17A antagonists.
Sci Rep, 6, 2016
5HI5
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BINDING SITE ELUCIDATION AND STRUCTURE GUIDED DESIGN OF MACROCYCLIC IL-17A ANTAGONISTS
Descriptor:Interleukin-17A, CAT-2000 FAB heavy chain, CAT-2000 light chain, ...
Authors:Liu, S.
Deposit date:2016-01-11
Release date:2016-08-31
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Binding site elucidation and structure guided design of macrocyclic IL-17A antagonists.
Sci Rep, 6, 2016
3II5
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THE COMPLEX OF WILD-TYPE B-RAF WITH PYRAZOLO PYRIMIDINE INHIBITOR
Descriptor:B-Raf proto-oncogene serine/threonine-protein kinase, N-[3-(3-{4-[(dimethylamino)methyl]phenyl}pyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-(trifluoromethyl)benzamide, PHOSPHATE ION
Authors:Xu, W., Breger, D., Torres, N., Dutia, M., Powell, D., Ciszewski, G.
Deposit date:2009-07-31
Release date:2009-11-10
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.79 Å)
Cite:Non-hinge-binding pyrazolo[1,5-a]pyrimidines as potent B-Raf kinase inhibitors.
Bioorg.Med.Chem.Lett., 19, 2009