risedronate   

GtoPdb Ligand ID: 3176

Synonyms: Actonel® | Atelvia® | NE-58095 | risedronate sodium
risedronate is an approved drug (FDA (1998))
Compound class: Synthetic organic
Comment: Risedronate is a bisphosphonate drug.
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2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 5
Rotatable bonds 4
Topological polar surface area 167.8
Molecular weight 283
XLogP -3.62
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES OP(=O)(C(P(=O)(O)O)(Cc1cccnc1)O)O
Isomeric SMILES OP(=O)(C(P(=O)(O)O)(Cc1cccnc1)O)O
InChI InChI=1S/C7H11NO7P2/c9-7(16(10,11)12,17(13,14)15)4-6-2-1-3-8-5-6/h1-3,5,9H,4H2,(H2,10,11,12)(H2,13,14,15)
InChI Key IIDJRNMFWXDHID-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 7.1 – 9.4 pKi - 2
pKi 9.4 (Ki 3.6x10-10 M) [2]
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 7.1 (Ki 8.22x10-8 M) [2]
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 6.3 – 8.4 pIC50 - 1-3
pIC50 8.4 (IC50 3.9x10-9 M) [1]
pIC50 8.2 (IC50 5.7x10-9 M) [2]
Description: Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 after 10 mins
Conditions: pH 7.7, 37°C. final IC50
pIC50 8.2 (IC50 5.7x10-9 M) [3]
Description: in vitro assay, inhibition of recombinant human enzyme expressed in E.coli
Conditions: pH 7.7, 37ºC.
pIC50 8.0 (IC50 1x10-8 M) [3]
Description: In vitro inhibition of recombinant human FDPS expressed in E.coli.
Conditions: pH 7.7, 37ºC.
pIC50 6.3 (IC50 4.529x10-7 M) [2]
Description: Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 after 10 mins
Conditions: pH 7.7, 37°C. initial IC50