Author results

6DCG
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DISCOVERY OF MK-8353: AN ORALLY BIOAVAILABLE DUAL MECHANISM ERK INHIBITOR FOR ONCOLOGY
Descriptor:Mitogen-activated protein kinase 1, SULFATE ION, (3S)-3-(methylsulfanyl)-1-(2-{4-[4-(1-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3,6-dihydropyridin-1(2H)-yl}-2-oxoethyl)-N-(3-{6-[(propan-2-yl)oxy]pyridin-3-yl}-1H-indazol-5-yl)pyrrolidine-3-carboxamide
Authors:Boga, S.B., Deng, Y., Zhu, L., Nan, Y., Cooper, A., Shipps Jr., G.W., Doll, R., Shih, N., Zhu, H., Sun, R., Wang, T., Paliwal, S., Tsui, H., Gao, X., Yao, X., Desai, J., Wang, J., Alhassan, A.B., Kelly, J., Patel, M., Muppalla, K., Gudipati, S., Zhang, L., Buevich, A., Hesk, D., Carr, D., Dayananth, P., Mei, H., Cox, K., Sherborne, B., Hruza, A.W., Xiao, L., Jin, W., Long, B., Liu, G., Taylor, S.A., Kirschmeier, P., Windsor, W.T., Bishop, R., Samatar, A.A.
Deposit date:2018-05-06
Release date:2018-08-08
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:MK-8353: Discovery of an Orally Bioavailable Dual Mechanism ERK Inhibitor for Oncology.
ACS Med Chem Lett, 9, 2018
4ZTL
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IRAK4-INHIBITOR CO-STRUCTURE
Descriptor:Interleukin-1 receptor-associated kinase 4, (1R,2S,3R,5R)-3-{[5-(1,3-benzothiazol-2-yl)-2-(propylamino)pyrimidin-4-yl]amino}-5-(hydroxymethyl)cyclopentane-1,2-diol
Authors:Fischmann, T.O.
Deposit date:2015-05-14
Release date:2015-09-02
Method:X-RAY DIFFRACTION (2.39 Å)
Cite:Discovery and Structure Enabled Synthesis of 2,6-Diaminopyrimidin-4-one IRAK4 Inhibitors.
Acs Med.Chem.Lett., 6, 2015
4ZTM
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IRAK4-INHIBITOR CO-STRUCTURE
Descriptor:Interleukin-1 receptor-associated kinase 4, 5-(1,3-benzothiazol-2-yl)-2-(cyclopropylamino)-6-{[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino}pyrimidin-4(3H)-one
Authors:Fischmann, T.O.
Deposit date:2015-05-14
Release date:2015-09-02
Method:X-RAY DIFFRACTION (2.66 Å)
Cite:Discovery and Structure Enabled Synthesis of 2,6-Diaminopyrimidin-4-one IRAK4 Inhibitors.
Acs Med.Chem.Lett., 6, 2015
4ZTN
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IRAK4-INHIBITOR CO-STRUCTURE
Descriptor:Interleukin-1 receptor-associated kinase 4, 5-(1,3-benzothiazol-2-yl)-2-(morpholin-4-yl)-6-[(3R)-piperidin-3-ylamino]pyrimidin-4(3H)-one
Authors:Fischmann, T.O.
Deposit date:2015-05-14
Release date:2015-09-02
Method:X-RAY DIFFRACTION (2.23 Å)
Cite:Discovery and Structure Enabled Synthesis of 2,6-Diaminopyrimidin-4-one IRAK4 Inhibitors.
Acs Med.Chem.Lett., 6, 2015
6CPW
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DISCOVERY OF 3(S)-THIOMETHYL PYRROLIDINE ERK INHIBITORS FOR ONCOLOGY
Descriptor:Mitogen-activated protein kinase 1, SULFATE ION, (3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-(methylsulfanyl)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]piperazin-1-yl}ethyl)pyrrolidine-3-carboxamide
Authors:Hruza, A., Hruza, A.
Deposit date:2018-03-14
Release date:2018-05-23
Last modified:2018-05-30
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Discovery of 3(S)-thiomethyl pyrrolidine ERK inhibitors for oncology.
Bioorg. Med. Chem. Lett., 28, 2018
4FIC
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KINASE DOMAIN OF CSRC IN COMPLEX WITH A HINGE REGION-BINDING FRAGMENT
Descriptor:Proto-oncogene tyrosine-protein kinase Src, 6-phenyl[1,2,4]triazolo[1,5-a]pyrazin-2-amine
Authors:Richters, A., Rauh, D.
Deposit date:2012-06-08
Release date:2013-04-10
Last modified:2013-06-19
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:De novo design of protein kinase inhibitors by in silico identification of hinge region-binding fragments.
Acs Chem.Biol., 8, 2013
5C45
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SELECTIVE SMALL MOLECULE INHIBITION OF THE FMN RIBOSWITCH
Descriptor:FMN Riboswitch, POTASSIUM ION, MAGNESIUM ION, ...
Authors:Fischmann, T.O.
Deposit date:2015-06-17
Release date:2015-10-07
Last modified:2015-11-11
Method:X-RAY DIFFRACTION (2.93 Å)
Cite:Selective small-molecule inhibition of an RNA structural element.
Nature, 526, 2015
5KX9
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SELECTIVE SMALL MOLECULE INHIBITION OF THE FMN RIBOSWITCH
Descriptor:FMN Riboswitch, POTASSIUM ION, MAGNESIUM ION, ...
Authors:Fischmann, T.O.
Deposit date:2016-07-20
Release date:2016-08-24
Last modified:2016-10-19
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Atomic resolution mechanistic studies of ribocil: A highly selective unnatural ligand mimic of the E. coli FMN riboswitch.
Rna Biol., 13, 2016