compound 16 [PMID: 18800762]   Click here for help

GtoPdb Ligand ID: 3195

Synonyms: bisphosphonate, 16
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 4
Rotatable bonds 15
Topological polar surface area 137.92
Molecular weight 387.19
XLogP 2.43
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CCCCCCCCCCCCN(CC(P(=O)(O)O)P(=O)(O)O)C
Isomeric SMILES CCCCCCCCCCCCN(CC(P(=O)(O)O)P(=O)(O)O)C
InChI InChI=1S/C15H35NO6P2/c1-3-4-5-6-7-8-9-10-11-12-13-16(2)14-15(23(17,18)19)24(20,21)22/h15H,3-14H2,1-2H3,(H2,17,18,19)(H2,20,21,22)
InChI Key FQYMJTHEUPKDPQ-UHFFFAOYSA-N
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
geranylgeranyl diphosphate synthase Hs Inhibitor Inhibition 6.5 pIC50 - 1
pIC50 6.5 (IC50 3.5x10-7 M) [1]
Description: Inhibition of human recombinant geranylgeranyl diphosphate synthase
Conditions: pH, 7.9, 37°C. Concentration of substrate: 25µM FPP or GPP