4i12
From Proteopedia
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| - | [[Image:4i12.jpg|left|200px]] | ||
| - | + | ==Design and synthesis of thiophene dihydroisoquinolins as novel BACE-1 inhibitors== | |
| + | <StructureSection load='4i12' size='340' side='right'caption='[[4i12]], [[Resolution|resolution]] 1.78Å' scene=''> | ||
| + | == Structural highlights == | ||
| + | <table><tr><td colspan='2'>[[4i12]] is a 1 chain structure with sequence from [https://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4I12 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4I12 FirstGlance]. <br> | ||
| + | </td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution|Resolution]] 1.78Å</td></tr> | ||
| + | <tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=1BC:2-{(1S)-1-{[(1Z)-6-CHLORO-3,3-DIMETHYL-3,4-DIHYDROISOQUINOLIN-1(2H)-YLIDENE]AMINO}-2-[2-PROPYL-4-(1H-PYRAZOL-4-YL)THIOPHEN-3-YL]ETHYL}PYRIMIDIN-4(5H)-ONE'>1BC</scene>, <scene name='pdbligand=NA:SODIUM+ION'>NA</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</scene></td></tr> | ||
| + | <tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[https://proteopedia.org/fgij/fg.htm?mol=4i12 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4i12 OCA], [https://pdbe.org/4i12 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4i12 RCSB], [https://www.ebi.ac.uk/pdbsum/4i12 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4i12 ProSAT]</span></td></tr> | ||
| + | </table> | ||
| + | <div style="background-color:#fffaf0;"> | ||
| + | == Publication Abstract from PubMed == | ||
| + | Utilizing a structure based design approach, combined with extensive medicinal chemistry execution, highly selective, potent and novel BACE1 inhibitor 8 (BACE1 Alpha assay IC50=8nM) was made from a weak muM potency hit in an extremely efficient way. The detailed SAR and general design approaches will be discussed. | ||
| - | + | Design and synthesis of thiophene dihydroisoquinolines as novel BACE1 inhibitors.,Xu YZ, Yuan S, Bowers S, Hom RK, Chan W, Sham HL, Zhu YL, Beroza P, Pan H, Brecht E, Yao N, Lougheed J, Yan J, Tam D, Ren Z, Ruslim L, Bova MP, Artis DR Bioorg Med Chem Lett. 2013 May 15;23(10):3075-80. doi:, 10.1016/j.bmcl.2013.03.009. Epub 2013 Mar 21. PMID:23570791<ref>PMID:23570791</ref> | |
| + | From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br> | ||
| + | </div> | ||
| + | <div class="pdbe-citations 4i12" style="background-color:#fffaf0;"></div> | ||
| - | == | + | ==See Also== |
| - | [[ | + | *[[Beta secretase 3D structures|Beta secretase 3D structures]] |
| + | == References == | ||
| + | <references/> | ||
| + | __TOC__ | ||
| + | </StructureSection> | ||
[[Category: Homo sapiens]] | [[Category: Homo sapiens]] | ||
| - | [[Category: | + | [[Category: Large Structures]] |
| - | [[Category: Brecht | + | [[Category: Brecht E]] |
| - | [[Category: Lougheed | + | [[Category: Lougheed JC]] |
| - | [[Category: Yao | + | [[Category: Yao NH]] |
| - | + | ||
| - | + | ||
Current revision
Design and synthesis of thiophene dihydroisoquinolins as novel BACE-1 inhibitors
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