NE21650

Ligand id: 3167

Name: NE21650

Structure and Physico-chemical Properties

2D Structure
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Calculated 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

Molecular properties generated using the CDK

Selectivity at enzymes
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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