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)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-[4,5,6,7-tetrabromo-2-(dimethylamino)benzimidazol-1-yl]acetic acid
Database Links Click here for help
ChEMBL Ligand CHEMBL1233807
GtoPdb PubChem SID 249565820
PubChem CID 46943415
RCSB PDB Ligand K66
Search Google for chemical match using the InChIKey PHAOTASRLQMKBE-UHFFFAOYSA-N
Search Google for chemicals with the same backbone PHAOTASRLQMKBE
UniChem Compound Search for chemical match using the InChIKey PHAOTASRLQMKBE-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey PHAOTASRLQMKBE-UHFFFAOYSA-N

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