compound 16 [PMID: 17480064]   Click here for help

GtoPdb Ligand ID: 8177

PDB Ligand
Compound class: Synthetic organic
Comment: Compound 16 is reported as a novel, potent and selective inhibitor of mitogen-activated protein kinase-activated protein kinase 2 (MK-2) [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 2
Topological polar surface area 70.67
Molecular weight 340.13
XLogP 3.14
No. Lipinski's rules broken 0
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Canonical SMILES O=C1NCCc2c1cc([nH]2)c1ccnc(c1)c1cnc2c(c1)cccc2
Isomeric SMILES O=C1NCCc2c1cc([nH]2)c1ccnc(c1)c1cnc2c(c1)cccc2
InChI InChI=1S/C21H16N4O/c26-21-16-11-20(25-18(16)6-8-23-21)14-5-7-22-19(10-14)15-9-13-3-1-2-4-17(13)24-12-15/h1-5,7,9-12,25H,6,8H2,(H,23,26)
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
MAPK activated protein kinase 2 Primary target of this compound Hs Inhibitor Inhibition 8.1 pIC50 - 1
pIC50 8.1 (IC50 8.5x10-9 M) [1]
MAPK activated protein kinase 3 Hs Inhibitor Inhibition 6.7 pIC50 - 1
pIC50 6.7 (IC50 2.1x10-7 M) [1]
MAPK activated protein kinase 5 Hs Inhibitor Inhibition 6.1 pIC50 - 1
pIC50 6.1 (IC50 8.1x10-7 M) [1]