Target
Casein kinase II subunit beta
Ligand
BDBM219758
Substrate
BDBM220103
Meas. Tech.
Inhibition Assay
pH
7±n/a
IC50
679.1±n/a nM
Comments
extracted
Citation
 Haddach, MTran, JAPierre, FRegan, CFRaffaele, NRavula, SRyckman, 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:
BDBM219758
Synonyms:
US9303033, Q36, Table 41A, Compound 3
Type:
Small organic molecule
Emp. Form.:
C22H29N9O3
Mol. Mass.:
467.5242
SMILES:
CN(C)C(=O)N[C@H]1CC[C@@H](CC1)Nc1cc(NC2CC2)n2ncc(\C=C3/NC(=O)NC3=O)c2n1 |r,wU:6.5,wD:9.12,(-9.59,3.35,;-8.26,4.12,;-8.26,5.66,;-6.92,3.35,;-5.59,4.12,;-6.92,1.81,;-5.59,1.04,;-4.26,1.81,;-2.92,1.04,;-2.92,-.5,;-4.26,-1.27,;-5.59,-.5,;-1.59,-1.27,;-.25,-.5,;-.25,1.04,;1.08,1.81,;1.08,3.35,;2.41,4.12,;3.95,4.12,;3.18,5.45,;2.41,1.04,;3.88,1.52,;4.78,.27,;3.88,-.98,;4.28,-2.46,;5.76,-2.86,;7.01,-1.96,;8.26,-2.86,;9.59,-2.09,;7.78,-4.33,;6.24,-4.33,;5.47,-5.66,;2.41,-.5,;1.08,-1.27,)|
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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