IKK-2 inhibitor IV   

GtoPdb Ligand ID: 5986

Synonyms: TPCA-1 | TPCA1
Compound class: Synthetic organic
Comment: This compound is an inhibitor of IKKβ (IKK2) [4].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 4
Topological polar surface area 126.45
Molecular weight 279.05
XLogP 0.79
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES NC(=O)Nc1sc(cc1C(=O)N)c1ccc(cc1)F
Isomeric SMILES NC(=O)Nc1sc(cc1C(=O)N)c1ccc(cc1)F
InChI InChI=1S/C12H10FN3O2S/c13-7-3-1-6(2-4-7)9-5-8(10(14)17)11(19-9)16-12(15)18/h1-5H,(H2,14,17)(H3,15,16,18)
InChI Key SAYGKHKXGCPTLX-UHFFFAOYSA-N
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
inhibitor of nuclear factor kappa B kinase subunit beta Hs Inhibitor Inhibition 7.8 pIC50 - 4
pIC50 7.8 (IC50 1.79x10-8 M) [4]
Description: FRET measurement using recombinant human IKK2 (residues 1-756)