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Target
Casein kinase II subunit beta
Ligand
BDBM219800
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:
BDBM219800
Synonyms:
US9303033, G38, Table 41A, Compound 45
Type:
Small organic molecule
Emp. Form.:
C23H26F2N8O3
Mol. Mass.:
500.5011
SMILES:
FC1(F)CC1C(=O)N[C@H]1CC[C@@H](CC1)Nc1cc(NC2CC2)n2ncc(\C=C3/NC(=O)NC3=O)c2n1 |r,wU:8.8,wD:11.15,(-9.18,2.09,;-7.64,2.09,;-8.41,.76,;-6.87,3.42,;-6.1,2.09,;-4.77,1.32,;-4.77,-.22,;-3.43,2.09,;-2.1,1.32,;-.76,2.09,;.57,1.32,;.57,-.22,;-.76,-.99,;-2.1,-.22,;1.9,-.99,;3.24,-.22,;3.24,1.32,;4.57,2.09,;4.57,3.63,;5.9,4.4,;7.44,4.4,;6.67,5.73,;5.9,1.32,;7.37,1.8,;8.27,.55,;7.37,-.7,;8.14,-2.03,;7.37,-3.36,;5.83,-3.36,;5.35,-4.83,;4.02,-5.6,;6.6,-5.73,;7.85,-4.83,;9.18,-5.6,;5.9,-.22,;4.57,-.99,)|
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:
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