daminozide   Click here for help

GtoPdb Ligand ID: 7025

Synonyms: B 995 | DMASA | SADH
PDB Ligand
Compound class: Synthetic organic
Comment: Daminozide was used as a plant growth regulator but was withdrawn from use following public concern over risks to health posed by long term exposure, although the evidence of the level of risk is controversial. Investigations are now under way to assess the utility of daminozide as a histone demethylase inhibitor [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 69.64
Molecular weight 160.08
XLogP -1.14
No. Lipinski's rules broken 0
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Canonical SMILES CN(NC(=O)CCC(=O)O)C
InChI InChI=1S/C6H12N2O3/c1-8(2)7-5(9)3-4-6(10)11/h3-4H2,1-2H3,(H,7,9)(H,10,11)
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
PHD finger protein 8 Hs Inhibitor Inhibition 6.3 pIC50 - 1
pIC50 6.3 (IC50 5.5x10-7 M) [1]
lysine demethylase 2A Hs Inhibitor Inhibition 5.8 pIC50 - 1
pIC50 5.8 (IC50 1.5x10-6 M) [1]
lysine demethylase 7A Hs Inhibitor Inhibition 5.7 pIC50 - 1
pIC50 5.7 (IC50 2.1x10-6 M) [1]