Ontology highlight
ABSTRACT:
SUBMITTER: Kaoud TS
PROVIDER: S-EPMC3445420 | biostudies-literature | 2012 Aug
REPOSITORIES: biostudies-literature
Kaoud Tamer S TS Yan Chunli C Mitra Shreya S Tseng Chun-Chia CC Jose Jiney J Taliaferro Juliana M JM Tuohetahuntila Maidina M Devkota Ashwini A Sammons Rachel R Park Jihyun J Park Heekwang H Shi Yue Y Hong Jiyong J Ren Pengyu P Dalby Kevin N KN
ACS medicinal chemistry letters 20120801 9
The JNK-JIP1 interaction represents an attractive target for the selective inhibition of JNK-mediated signaling. We report a virtual screening (VS) workflow, based on a combination of three-dimensional shape and electrostatic similarity to discover novel scaffolds for the development of non-ATP competitive inhibitors of JNK targeting the JNK-JIP interaction. Of 352 (0.13%) compounds selected from the NCI diversity set more than 22% registered as hits in a biochemical kinase assay. Several compou ...[more]