compound 18 [PMID: 17888661]   Click here for help

GtoPdb Ligand ID: 3212

Compound class: Synthetic organic
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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 5
Topological polar surface area 29.46
Molecular weight 180.05
XLogP 0.49
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES P=POCCC(CC)(O)C
Isomeric SMILES P=POCCC(CC)(O)C
InChI InChI=1S/C6H14O2P2/c1-3-6(2,7)4-5-8-10-9/h7,9H,3-5H2,1-2H3
InChI Key QGZAHEYJZLWZDX-UHFFFAOYSA-N
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
diphosphomevalonate decarboxylase Rn Inhibitor Competitive 4.1 pIC50 - 1
pIC50 4.1 (IC50 8x10-5 M) [1]
Description: expression of rat enzyme in E coli, purification, in vitro spectrophotometric assay
Conditions: pH 7.5, 25 ºC