| dc.contributor.author |
Moffett, K |
en |
| dc.contributor.author |
Konteatis, Z |
en |
| dc.contributor.author |
Nguyen, D |
en |
| dc.contributor.author |
Shetty, R |
en |
| dc.contributor.author |
Ludington, J |
en |
| dc.contributor.author |
Fujimoto, T |
en |
| dc.contributor.author |
Lee, K |
en |
| dc.contributor.author |
Chai, X |
en |
| dc.contributor.author |
Namboodiri, H |
en |
| dc.contributor.author |
Karpusas, M |
en |
| dc.contributor.author |
Dorsey, B |
en |
| dc.contributor.author |
Guarnieri, F |
en |
| dc.contributor.author |
Bukhtiyarova, M |
en |
| dc.contributor.author |
Springman, E |
en |
| dc.contributor.author |
Michelotti, E |
en |
| dc.date.accessioned |
2014-06-06T06:51:08Z |
|
| dc.date.available |
2014-06-06T06:51:08Z |
|
| dc.date.issued |
2011 |
en |
| dc.identifier.uri |
http://dx.doi.org/10.1016/j.bmcl.2011.09.078 |
en |
| dc.identifier.uri |
http://62.217.125.90/xmlui/handle/123456789/5343 |
|
| dc.subject |
Crystal Structure |
en |
| dc.subject |
Drug Design |
en |
| dc.subject |
Hydrogen Bond |
en |
| dc.subject |
Kinase Inhibitor |
en |
| dc.subject |
X Rays |
en |
| dc.title |
Discovery of a novel class of non-ATP site DFG-out state p38 inhibitors utilizing computationally assisted virtual fragment-based drug design (vFBDD) |
en |
| heal.type |
journalArticle |
en |
| heal.identifier.primary |
10.1016/j.bmcl.2011.09.078 |
en |
| heal.publicationDate |
2011 |
en |
| heal.abstract |
Discovery of a new class of DFG-out p38α kinase inhibitors with no hinge interaction is described. A computationally assisted, virtual fragment-based drug design (vFBDD) platform was utilized to identify novel non-aromatic fragments which make productive hydrogen bond interactions with Arg 70 on the αC-helix. Molecules incorporating these fragments were found to be potent inhibitors of p38 kinase. X-ray co-crystal structures |
en |
| heal.journalName |
Bioorganic & Medicinal Chemistry Letters |
en |
| dc.identifier.doi |
10.1016/j.bmcl.2011.09.078 |
en |