Reaction Details Report a problem with these data
Target
Casein kinase II subunit beta
Ligand
BDBM219796
Substrate
BDBM220103
Meas. Tech.
Inhibition Assay
pH
7±n/a
IC50
>2500.0±n/a nM
Comments
extracted
Citation
 Haddach, M; Tran, JA; Pierre, F; Regan, CF; Raffaele, N; Ravula, S; Ryckman, DM Pyrazolopyrimidines and related heterocycles as CK2 inhibitors US Patent  US9303033 Publication Date 4/5/2016 
Target
Name:
Casein kinase II subunit beta
Synonyms:
CK2N | CSK2B_HUMAN | CSNK2B | Casein kinase II subunit beta | Casein kinase II subunit beta (CK2 beta) | Casein kinase II subunit beta (CK2β) | G5A | Serine/threonine-protein kinase pim-2
Type:
Enzyme
Mol. Mass.:
24937.13
Organism:
Homo sapiens (Human)
Description:
P67870
Residue:
215
Sequence:
MSSSEEVSWISWFCGLRGNEFFCEVDEDYIQDKFNLTGLNEQVPHYRQALDMILDLEPDEELEDNPNQSDLIEQAAEMLYGLIHARYILTNRGIAQMLEKYQQGDFGYCPRVYCENQPMLPIGLSDIPGEAMVKLYCPKCMDVYTPKSSRHHHTDGAYFGTGFPHMLFMVHPEYRPKRPANQFVPRLYGFKIHPMAYQLQLQAASNFKSPVKTIR
  
Inhibitor
Name:
BDBM219796
Synonyms:
US9303033, C38, Table 41A, Compound 41
Type:
Small organic molecule
Emp. Form.:
C24H30N8O3
Mol. Mass.:
478.5468
SMILES:
O=C(N[C@H]1CC[C@@H](CC1)Nc1cc(NC2CC2)n2ncc(\C=C3/NC(=O)NC3=O)c2n1)C1CCC1 |r,wU:3.2,wD:6.9,(-5.36,-.22,;-5.36,1.32,;-4.03,2.09,;-2.69,1.32,;-1.36,2.09,;-.03,1.32,;-.03,-.22,;-1.36,-.99,;-2.69,-.22,;1.31,-.99,;2.64,-.22,;2.64,1.32,;3.97,2.09,;3.97,3.63,;5.31,4.4,;6.85,4.4,;6.08,5.73,;5.31,1.32,;6.77,1.8,;7.68,.55,;6.77,-.7,;7.54,-2.03,;6.77,-3.36,;5.23,-3.36,;4.76,-4.83,;3.42,-5.6,;6,-5.73,;7.25,-4.83,;8.58,-5.6,;5.31,-.22,;3.97,-.99,;-6.7,2.09,;-7.09,3.58,;-8.58,3.18,;-8.18,1.69,)|
Structure:
Search PDB for entries with ligand similarity:
Substrate
Name:
BDBM220103
Synonyms:
US9303033, RSRSSYPAGT
Type:
Peptide Substrate
Emp. Form.:
C44H77N16O15
Mol. Mass.:
1070.1798
SMILES:
CC(O)C(NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)N)NC(=O)[C@H](CO)NC(=O)[C@@H]([NH3+])CCCNC(N)N)C=O |r|
Structure:
Search PDB for entries with ligand similarity: