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[[ | ==P38ALPHA MAP KINASE BOUND TO CMPD 22== | ||
<StructureSection load='4aa4' size='340' side='right' caption='[[4aa4]], [[Resolution|resolution]] 2.30Å' scene=''> | |||
== Structural highlights == | |||
<table><tr><td colspan='2'>[[4aa4]] is a 1 chain structure with sequence from [http://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4AA4 OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4AA4 FirstGlance]. <br> | |||
</td></tr><tr><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=QC0:N-[4-METHYL-3-[6-(4-METHYLPIPERAZIN-1-YL)-4-OXIDANYLIDENE-QUINAZOLIN-3-YL]PHENYL]FURAN-3-CARBOXAMIDE'>QC0</scene><br> | |||
<tr><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[2baj|2baj]], [[1wfc|1wfc]], [[3zsi|3zsi]], [[1w7h|1w7h]], [[1wbo|1wbo]], [[1kv2|1kv2]], [[1bmk|1bmk]], [[1yqj|1yqj]], [[1bl7|1bl7]], [[1zyj|1zyj]], [[1a9u|1a9u]], [[1wbt|1wbt]], [[2i0h|2i0h]], [[3zs5|3zs5]], [[2yiw|2yiw]], [[2baq|2baq]], [[1zz2|1zz2]], [[1wbv|1wbv]], [[1di9|1di9]], [[1w83|1w83]], [[1bl6|1bl6]], [[1m7q|1m7q]], [[3zsh|3zsh]], [[1ian|1ian]], [[1oz1|1oz1]], [[1wbn|1wbn]], [[3zya|3zya]], [[2bak|2bak]], [[3zsg|3zsg]], [[1wbs|1wbs]], [[2bal|2bal]], [[1ouy|1ouy]], [[1ouk|1ouk]], [[2y8o|2y8o]], [[2yis|2yis]], [[1r39|1r39]], [[1wbw|1wbw]], [[1kv1|1kv1]], [[1w82|1w82]], [[2yix|2yix]], [[1r3c|1r3c]], [[1ove|1ove]], [[1w84|1w84]], [[1zzl|1zzl]], [[4aa0|4aa0]], [[4aa5|4aa5]], [[4aac|4aac]]</td></tr> | |||
<tr><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4aa4 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4aa4 OCA], [http://www.rcsb.org/pdb/explore.do?structureId=4aa4 RCSB], [http://www.ebi.ac.uk/pdbsum/4aa4 PDBsum]</span></td></tr> | |||
<table> | |||
<div style="background-color:#fffaf0;"> | |||
== Publication Abstract from PubMed == | |||
A novel, potent and selective quinazolinone series of inhibitors of p38alpha MAP kinase has been identified. Modifications designed to address the issues of poor aqueous solubility and high plasma protein binding as well as embedded aniline functionalities resulted in the identification of a clinical candidate N-cyclopropyl-4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3(4H)-yl]ben zamide (AZD6703). Optimisation was guided by understanding of the binding modes from X-ray crystallographic studies which showed a switch from DFG 'out' to DFG 'in' as the inhibitor size was reduced to improve overall properties. | |||
The discovery of N-cyclopropyl-4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3(4H)-yl]ben zamide (AZD6703), a clinical p38alpha MAP kinase inhibitor for the treatment of inflammatory diseases.,Brown DS, Cumming JG, Bethel P, Finlayson J, Gerhardt S, Nash I, Pauptit RA, Pike KG, Reid A, Snelson W, Swallow S, Thompson C Bioorg Med Chem Lett. 2012 Jun 15;22(12):3879-83. Epub 2012 May 2. PMID:22608965<ref>PMID:22608965</ref> | |||
From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br> | |||
</div> | |||
==See Also== | |||
*[[Mitogen-activated protein kinase|Mitogen-activated protein kinase]] | |||
== References == | |||
<references/> | |||
__TOC__ | |||
</StructureSection> | |||
== | |||
[[ | |||
== | |||
< | |||
[[Category: Homo sapiens]] | [[Category: Homo sapiens]] | ||
[[Category: Gerhardt, S.]] | [[Category: Gerhardt, S.]] | ||
Revision as of 11:36, 5 June 2014
P38ALPHA MAP KINASE BOUND TO CMPD 22P38ALPHA MAP KINASE BOUND TO CMPD 22
Structural highlights
Publication Abstract from PubMedA novel, potent and selective quinazolinone series of inhibitors of p38alpha MAP kinase has been identified. Modifications designed to address the issues of poor aqueous solubility and high plasma protein binding as well as embedded aniline functionalities resulted in the identification of a clinical candidate N-cyclopropyl-4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3(4H)-yl]ben zamide (AZD6703). Optimisation was guided by understanding of the binding modes from X-ray crystallographic studies which showed a switch from DFG 'out' to DFG 'in' as the inhibitor size was reduced to improve overall properties. The discovery of N-cyclopropyl-4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3(4H)-yl]ben zamide (AZD6703), a clinical p38alpha MAP kinase inhibitor for the treatment of inflammatory diseases.,Brown DS, Cumming JG, Bethel P, Finlayson J, Gerhardt S, Nash I, Pauptit RA, Pike KG, Reid A, Snelson W, Swallow S, Thompson C Bioorg Med Chem Lett. 2012 Jun 15;22(12):3879-83. Epub 2012 May 2. PMID:22608965[1] From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine. See AlsoReferences
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