compound 2c [PMID: 22115617]   Click here for help

GtoPdb Ligand ID: 8140

PDB Ligand
Compound class: Synthetic organic
Comment: Compound 2c is a potent inhibitor of the alpha prime (α'; gene symbol CSNK2A2) subunit of casein kinase 2 (CK2) [1]. The compound is four times more potent at CK2α' compared to CK2α as assessed by subunit-induced inhibition of phosphorylation of a synthetic peptide substrate [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 58.36
Molecular weight 530.74
XLogP 4.9
No. Lipinski's rules broken 0
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Canonical SMILES OC(=O)Cn1c(nc2c1c(Br)c(Br)c(c2Br)Br)N(C)C
Isomeric SMILES OC(=O)Cn1c(nc2c1c(Br)c(Br)c(c2Br)Br)N(C)C
InChI InChI=1S/C11H9Br4N3O2/c1-17(2)11-16-9-7(14)5(12)6(13)8(15)10(9)18(11)3-4(19)20/h3H2,1-2H3,(H,19,20)
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
casein kinase 2, alpha prime polypeptide subunit Primary target of this compound Hs Inhibitor Inhibition 7.7 pKi - 1
pKi 7.7 (Ki 2.1x10-8 M) [1]
casein kinase 2, alpha 1 polypeptide subunit Hs Inhibitor Inhibition 7.1 pKi - 1
pKi 7.1 (Ki 8.3x10-8 M) [1]