compound 2c [PMID: 22115617]   

GtoPdb Ligand ID: 8140

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].
2D Structure
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Physico-chemical Properties
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
SMILES / InChI / InChIKey
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)
InChI Key PHAOTASRLQMKBE-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
2-[4,5,6,7-tetrabromo-2-(dimethylamino)benzimidazol-1-yl]acetic acid
Database Links
ChEMBL Ligand CHEMBL1233807
GtoPdb PubChem SID 249565820
PubChem CID 46943415
RCSB PDB Ligand K66
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