Reaction Details Report a problem with these data
Target
Casein kinase II subunit beta
Ligand
BDBM219786
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:
BDBM219786
Synonyms:
US9303033, S37, Table 41A, Compound 31
Type:
Small organic molecule
Emp. Form.:
C26H27N9O4S
Mol. Mass.:
561.615
SMILES:
O=C1NC(=O)\C(N1)=C\c1cnn2c(NC3CC3)cc(N[C@H]3CC[C@@H](CC3)NS(=O)(=O)c3cccc(c3)C#N)nc12 |r,wU:23.28,wD:20.21,(3.81,-5.6,;5.15,-4.83,;6.39,-5.73,;7.64,-4.83,;8.97,-5.6,;7.16,-3.36,;5.62,-3.36,;7.93,-2.03,;7.16,-.7,;8.07,.55,;7.16,1.8,;5.7,1.32,;4.36,2.09,;4.36,3.63,;5.7,4.4,;7.24,4.4,;6.47,5.73,;3.03,1.32,;3.03,-.22,;1.7,-.99,;.36,-.22,;.36,1.32,;-.97,2.09,;-2.3,1.32,;-2.3,-.22,;-.97,-.99,;-3.64,2.09,;-4.97,1.32,;-5.74,2.65,;-4.2,-.01,;-6.31,.55,;-7.64,1.32,;-8.97,.55,;-8.97,-.99,;-7.64,-1.76,;-6.31,-.99,;-7.64,-3.3,;-7.64,-4.84,;4.36,-.99,;5.7,-.22,)|
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: