NE21650   

GtoPdb Ligand ID: 3167

Synonyms: NE 21650
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 6
Rotatable bonds 4
Topological polar surface area 180.93
Molecular weight 297.02
XLogP -3.19
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES Nc1ccccc1CC(P(=O)(O)O)(P(=O)(O)O)O
Isomeric SMILES Nc1ccccc1CC(P(=O)(O)O)(P(=O)(O)O)O
InChI InChI=1S/C8H13NO7P2/c9-7-4-2-1-3-6(7)5-8(10,17(11,12)13)18(14,15)16/h1-4,10H,5,9H2,(H2,11,12,13)(H2,14,15,16)
InChI Key VJXYJONFUZXZJZ-UHFFFAOYSA-N
Selectivity at enzymes
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
farnesyl diphosphate synthase Hs Inhibitor Inhibition 7.2 – 8.5 pKi - 1
pKi 8.5 (Ki 3.4x10-9 M) [1]
Description: Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 after 10 mins
Conditions: Concentration of substrates: 10µM GPP and IPP in a volume of 100µL. pH 7.5, 37°C. final Ki
pKi 7.2 (Ki 6.46x10-8 M) [1]
Description: Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 after 10 mins
Conditions: Concentration of substrates: 10µM GPP and IPP in a volume of 100µL. pH 7.5, 37°C. initial Ki
farnesyl diphosphate synthase Hs Inhibitor Inhibition 6.4 – 7.7 pIC50 - 1
pIC50 7.7 (IC50 2.16x10-8 M) [1]
Description: Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 after 10 mins
Conditions: pH 7.7, 37°C. final IC50
pIC50 6.4 (IC50 3.707x10-7 M) [1]
Description: Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 after 10 mins
Conditions: pH 7.7, 37°C. initial IC50
isopentenyl-diphosphate Δ-isomerase 1 Hs Inhibitor Inhibition ~4.2 pIC50 - 2
pIC50 ~4.2 (IC50 ~7x10-5 M) [2]
Description: in vitro inhibition assay
Conditions: Recombinant enzyme expressed and partially purified. pH 7.0, 37°C; 10mM MgCl2