compound 1 [PMID: 15724976]   Click here for help

GtoPdb Ligand ID: 7507

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 1
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 82.81
Molecular weight 196.11
XLogP 2.53
No. Lipinski's rules broken 0
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Canonical SMILES [NH3+]CCCNc1ccccc1[N+](=O)[O-]
Isomeric SMILES [NH3+]CCCNc1ccccc1[N+](=O)[O-]
InChI InChI=1S/C9H13N3O2/c10-6-3-7-11-8-4-1-2-5-9(8)12(13)14/h1-2,4-5,11H,3,6-7,10H2/p+1
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
lysine acetyltransferase 2B Hs Inhibitor Inhibition 8.3 pIC50 - 1
pIC50 8.3 (IC50 5.1x10-9 M) [1]
Description: ELISA assay measuring binding to the KAT2B (PCAF) bromodomain (GST-tagged protein containing amino acid residues 719-832) .