IU1   Click here for help

GtoPdb Ligand ID: 8880

PDB Ligand
Compound class: Synthetic organic
Comment: Compound IU1 is a reversible, small molecule inhibitor, discovered in a high-throughput study to identify inhibitors of the human proteasome-associated deubiquitinating enzyme USP14 [1]. Based on in vitro and in vivo results, the authors hypothesise that inhibition of USP14 may protect cells from the toxic effects of oxidised proteins produced in cells experiencing oxidative stress and that this may be a useful strategy for limiting the damaging effects of certain proteasome substrates associated with neurodegenerative diseases.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 0
Rotatable bonds 4
Topological polar surface area 24.72
Molecular weight 300.16
XLogP 3.15
No. Lipinski's rules broken 0
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Canonical SMILES Fc1ccc(cc1)n1c(C)cc(c1C)C(=O)CN1CCCC1
Isomeric SMILES Fc1ccc(cc1)n1c(C)cc(c1C)C(=O)CN1CCCC1
InChI InChI=1S/C18H21FN2O/c1-13-11-17(18(22)12-20-9-3-4-10-20)14(2)21(13)16-7-5-15(19)6-8-16/h5-8,11H,3-4,9-10,12H2,1-2H3
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
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CAS Registry No. 314245-33-5 (source: PubChem)
ChEMBL Ligand CHEMBL1410015
GtoPdb PubChem SID 252827537
PubChem CID 675434
Search Google for chemical match using the InChIKey JUWDSDKJBMFLHE-UHFFFAOYSA-N
Search Google for chemicals with the same backbone JUWDSDKJBMFLHE
UniChem Compound Search for chemical match using the InChIKey JUWDSDKJBMFLHE-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey JUWDSDKJBMFLHE-UHFFFAOYSA-N

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IU1 (links to external site)
Cat. No. 4088