Reaction Details Report a problem with these data
Target
Casein kinase II subunit alpha/beta
Ligand
BDBM218893
Substrate
BDBM220098
Meas. Tech.
In Vitro Cell-Free Assay
pH
7.2±n/a
IC50
<10±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 alpha/beta
Synonyms:
Casein kinase 2 (CK2) | Casein kinase II alpha/beta | Casein kinase II subunit alpha alpha beta beta | Complex of catalytic (CK2α) and non-catalytic (CK2β) subunits
Type:
n/a
Mol. Mass.:
n/a
Description:
ASSAY_ID of ChEMBL is 989485
Components:
This complex has 2 components.
Component 1
Name:
Casein kinase II subunit alpha
Synonyms:
CK II | CK2 | CK2- alpha | CK2A1 | CSK21_HUMAN | CSNK2A1 | Casein kinase 2 | Casein kinase II (CK2) | Casein kinase II alpha/beta | Casein kinase II subunit alpha (CK2 alpha) | Casein kinase II subunit alpha (CK2A1) | Casein kinase II subunit alpha (CK2a I174A) | Casein kinase II subunit alpha (CK2a V66A) | Casein kinase II subunit alpha (CK2a dm V66I174AA) | Casein kinase II subunit alpha (CK2a)
Type:
Enzyme
Mol. Mass.:
45151.12
Organism:
Homo sapiens (Human)
Description:
P68400
Residue:
391
Sequence:
MSGPVPSRARVYTDVNTHRPREYWDYESHVVEWGNQDDYQLVRKLGRGKYSEVFEAINITNNEKVVVKILKPVKKKKIKREIKILENLRGGPNIITLADIVKDPVSRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSMGIMHRDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPELLVDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGTEDLYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFLDKLLRYDHQSRLTAREAMEHPYFYTVVKDQARMGSSSMPGGSTPVSSANMMSGISSVPTPSPLGPLAGSPVIAAANPLGMPVPAAAGAQQ
  
Component 2
Name:
Casein kinase II subunit beta
Synonyms:
CK II beta | CSK2B_RAT | Casein kinase II beta | Casein kinase II subunit beta | Ck2n | Csnk2b | Phosvitin
Type:
PROTEIN
Mol. Mass.:
24937.13
Organism:
Rattus norvegicus
Description:
EBI_10969
Residue:
215
Sequence:
MSSSEEVSWISWFCGLRGNEFFCEVDEDYIQDKFNLTGLNEQVPHYRQALDMILDLEPDEELEDNPNQSDLIEQAAEMLYGLIHARYILTNRGIAQMLEKYQQGDFGYCPRVYCENQPMLPIGLSDIPGEAMVKLYCPKCMDVYTPKSSRHHHTDGAYFGTGFPHMLFMVHPEYRPKRPANQFVPRLYGFKIHPMAYQLQLQAASNFKSPVKTIR
  
Inhibitor
Name:
BDBM218893
Synonyms:
US9303033, A3, Table 10A, Compound 1 | US9303033, D3, Table 10A, Compound 4 | US9303033, P36, Table 41A, Compound 2
Type:
Small organic molecule
Emp. Form.:
C21H26N8O3
Mol. Mass.:
438.4829
SMILES:
CC(=O)N[C@H]1CCC(CC1)Nc1cc(NC2CC2)n2ncc(\C=C3/NC(=O)NC3=O)c2n1 |r,wU:4.3,(-8.92,4.22,;-7.59,3.45,;-6.26,4.22,;-7.59,1.91,;-6.26,1.14,;-4.92,1.91,;-3.59,1.14,;-3.59,-.4,;-4.92,-1.17,;-6.26,-.4,;-2.25,-1.17,;-.92,-.4,;-.92,1.14,;.41,1.91,;.41,3.45,;1.75,4.22,;3.29,4.22,;2.52,5.56,;1.75,1.14,;3.21,1.62,;4.12,.37,;3.21,-.87,;3.61,-2.36,;5.1,-2.76,;6.34,-1.85,;7.59,-2.76,;8.92,-1.99,;7.11,-4.22,;5.57,-4.22,;4.8,-5.56,;1.75,-.4,;.41,-1.17,)|
Structure:
Search PDB for entries with ligand similarity:
Substrate
Name:
BDBM220098
Synonyms:
US9303033, RRRDDDSDDD
Type:
Peptide Substrate
Emp. Form.:
C45H79N19O24
Mol. Mass.:
1270.2217
SMILES:
NC(N)NCCC[C@H](N)C(=O)N[C@@H](CCCNC(N)N)C(=O)N[C@@H](CCCNC(N)N)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(O)=O)C(O)=O |r|
Structure:
Search PDB for entries with ligand similarity: