compound 19 [PMID: 18800762]   Click here for help

GtoPdb Ligand ID: 3193

Compound class: Synthetic organic
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 7
Hydrogen bond donors 5
Rotatable bonds 14
Topological polar surface area 164.14
Molecular weight 438.16
XLogP 2.31
No. Lipinski's rules broken 1
Click here for help
Canonical SMILES CCCCCCCCCCOc1cccc(c1)CC(P(=O)(O)O)(P(=O)(O)O)O
Isomeric SMILES CCCCCCCCCCOc1cccc(c1)CC(P(=O)(O)O)(P(=O)(O)O)O
InChI InChI=1S/C18H32O8P2/c1-2-3-4-5-6-7-8-9-13-26-17-12-10-11-16(14-17)15-18(19,27(20,21)22)28(23,24)25/h10-12,14,19H,2-9,13,15H2,1H3,(H2,20,21,22)(H2,23,24,25)
Selectivity at enzymes
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
geranylgeranyl diphosphate synthase Hs Inhibitor Inhibition 6.2 pIC50 - 1
pIC50 6.2 (IC50 5.9x10-7 M) [1]
Description: Inhibition of human recombinant geranylgeranyl diphosphate synthase
Conditions: pH 7.0, 37°C. Concentration of substrate: 25µM FPP or GPP