bufexamac   Click here for help

GtoPdb Ligand ID: 7498

Synonyms: CP-1044-J3 | Paraderm® | Parfenac®
Approved drug PDB Ligand
bufexamac is an approved drug
Compound class: Synthetic organic
Comment: In addition to inhibition of COX enzymes, this drug has been discovered to inhibit class IIb HDACs (ie HDACs 6 and 10) [1].
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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 7
Topological polar surface area 58.56
Molecular weight 223.12
XLogP 2.07
No. Lipinski's rules broken 0
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Canonical SMILES CCCCOc1ccc(cc1)CC(=O)NO
Isomeric SMILES CCCCOc1ccc(cc1)CC(=O)NO
InChI InChI=1S/C12H17NO3/c1-2-3-8-16-11-6-4-10(5-7-11)9-12(14)13-15/h4-7,15H,2-3,8-9H2,1H3,(H,13,14)
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
histone deacetylase 6 Hs Inhibitor Inhibition 5.0 pKd - 1
pKd 5.0 (Kd 1.07x10-5 M) [1]
histone deacetylase 10 Hs Inhibitor Inhibition 4.9 pKd - 1
pKd 4.9 (Kd 1.23x10-5 M) [1]