7n5y

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'''Unreleased structure'''
 
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The entry 7n5y is ON HOLD until Paper Publication
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==Fragment-Based Drug Design of a Novel, Covalent Bruton's Tyrosine Kinase Inhibitor==
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<StructureSection load='7n5y' size='340' side='right'caption='[[7n5y]], [[Resolution|resolution]] 1.85&Aring;' scene=''>
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== Structural highlights ==
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<table><tr><td colspan='2'>Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=7N5Y OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=7N5Y FirstGlance]. <br>
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</td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution|Resolution]] 1.85&#8491;</td></tr>
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<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=0CI:5-(1-{[(3S)-1-propanoylpyrrolidin-3-yl]oxy}isoquinolin-3-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one'>0CI</scene>, <scene name='pdbligand=DMS:DIMETHYL+SULFOXIDE'>DMS</scene>, <scene name='pdbligand=IMD:IMIDAZOLE'>IMD</scene></td></tr>
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<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[https://proteopedia.org/fgij/fg.htm?mol=7n5y FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=7n5y OCA], [https://pdbe.org/7n5y PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=7n5y RCSB], [https://www.ebi.ac.uk/pdbsum/7n5y PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=7n5y ProSAT]</span></td></tr>
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</table>
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<div style="background-color:#fffaf0;">
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== Publication Abstract from PubMed ==
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This publication details the successful use of FBDD (fragment-based drug discovery) principles in the invention of a novel covalent Bruton's tyrosine kinase inhibitor, which ultimately became the Takeda Pharmaceuticals clinical candidate TAK-020. Described herein are the discovery of the fragment 5-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one, the subsequent optimization of this hit molecule to the candidate, and synthesis and performance in pharmacodynamic and efficacy models along with direct biophysical comparison of TAK-020 with other clinical-level assets and the marketed drug Ibrutinib.
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Authors: Dougan, D.R., Lawson, J.D.
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Discovery of the Bruton's Tyrosine Kinase Inhibitor Clinical Candidate TAK-020 (S)-5-(1-((1-Acryloylpyrrolidin-3-yl)oxy)isoquinolin-3-yl)-2,4-dihydro-3H-1,2,4-t riazol-3-one, by Fragment-Based Drug Design.,Sabat M, Dougan DR, Knight B, Lawson JD, Scorah N, Smith CR, Taylor ER, Vu P, Wyrick C, Wang H, Balakrishna D, Hixon M, Madakamutil L, McConn D J Med Chem. 2021 Aug 27. doi: 10.1021/acs.jmedchem.1c01026. PMID:34448571<ref>PMID:34448571</ref>
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Description: Fragment-Based Drug Design of a Novel, Covalent Bruton's Tyrosine Kinase Inhibitor
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From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
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[[Category: Unreleased Structures]]
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</div>
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[[Category: Lawson, J.D]]
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<div class="pdbe-citations 7n5y" style="background-color:#fffaf0;"></div>
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[[Category: Dougan, D.R]]
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==See Also==
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*[[Tyrosine kinase 3D structures|Tyrosine kinase 3D structures]]
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== References ==
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<references/>
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__TOC__
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</StructureSection>
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[[Category: Large Structures]]
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[[Category: Dougan DR]]
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[[Category: Lawson JD]]

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Fragment-Based Drug Design of a Novel, Covalent Bruton's Tyrosine Kinase Inhibitor

PDB ID 7n5y

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