alendronate   Click here for help

GtoPdb Ligand ID: 3141

Synonyms: ABDP | BPH 1 | Fosamax® | MK-217
Approved drug PDB Ligand
alendronate is an approved drug (FDA (1995), EMA (2005))
Compound class: Synthetic organic
Comment: Alendronate is a bisphosphonate drug.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 6
Rotatable bonds 5
Topological polar surface area 180.93
Molecular weight 249.02
XLogP -4.3
No. Lipinski's rules broken 1
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Canonical SMILES NCCCC(P(=O)(O)O)(P(=O)(O)O)O
Isomeric SMILES NCCCC(P(=O)(O)O)(P(=O)(O)O)O
InChI InChI=1S/C4H13NO7P2/c5-3-1-2-4(6,13(7,8)9)14(10,11)12/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12)
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
farnesyl diphosphate synthase Primary target of this compound Hs Inhibitor Inhibition 6.3 – 7.3 pIC50 - 1-2
pIC50 7.3 (IC50 5x10-8 M) [2]
Description: In vitro inhibition of recombinant human protein expressed in E coli.
Conditions: Substrate concentrations: 2nmol IPP and 2nmol GPP in a total volume of 50 µl. pH 7.7, 37ºC
pIC50 6.3 (IC50 4.6x10-7 M) [1]