BPH-830   Click here for help

GtoPdb Ligand ID: 3121

Synonyms: BPH 830 | BPH830
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 9
Topological polar surface area 105.67
Molecular weight 349.11
XLogP 1.36
No. Lipinski's rules broken 0
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Canonical SMILES O=C(CP(=O)(O)O)NCCCc1cccc(c1)Oc1ccccc1
Isomeric SMILES O=C(CP(=O)(O)O)NCCCc1cccc(c1)Oc1ccccc1
InChI InChI=1S/C17H20NO5P/c19-17(13-24(20,21)22)18-11-5-7-14-6-4-10-16(12-14)23-15-8-2-1-3-9-15/h1-4,6,8-10,12H,5,7,11,13H2,(H,18,19)(H2,20,21,22)
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
squalene synthase Hs Inhibitor Inhibition 6.3 pKi - 1
pKi 6.3 (Ki 5.3x10-7 M) [1]
Description: Inhibition of human recombinant squalene synthase expressed in Escherichia coli cells assessed as conversion of [3H]FPP to squalene by liquid scintillation
Conditions: Substrate concentrations: 0.25mM NADPH, 0.1nmol FPP in a volume of 200µL. pH 7.4, 37°C