compound 30 [PMID: 15953724]   Click here for help

GtoPdb Ligand ID: 8812

PDB Ligand
Compound class: Synthetic organic
Comment: Compound 30 was designed as an inhibitor of inducible microsomal prostaglandin E2 synthase (mPGES1; PTGES) [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 42.23
Molecular weight 539.2
XLogP 9.57
No. Lipinski's rules broken 1
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Canonical SMILES Clc1ccc(cc1)Cn1c(CC(C(=O)O)(C)C)c(c2c1ccc(c2)c1ccc(c(c1)F)c1ccccc1C)C
Isomeric SMILES Clc1ccc(cc1)Cn1c(CC(C(=O)O)(C)C)c(c2c1ccc(c2)c1ccc(c(c1)F)c1ccccc1C)C
InChI InChI=1S/C34H31ClFNO2/c1-21-7-5-6-8-27(21)28-15-11-25(18-30(28)36)24-12-16-31-29(17-24)22(2)32(19-34(3,4)33(38)39)37(31)20-23-9-13-26(35)14-10-23/h5-18H,19-20H2,1-4H3,(H,38,39)
Selectivity at enzymes
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
mPGES1 Primary target of this compound Hs Inhibitor Inhibition 8.5 pIC50 - 1
pIC50 8.5 (IC50 3x10-9 M) [1]
mPGES2 Hs Inhibitor Inhibition <6.0 pIC50 - 1
pIC50 <6.0 (IC50 >1x10-6 M) [1]