Reaction Details Report a problem with these data
Target
Choline/ethanolamine kinase
Ligand
BDBM50579783
Substrate
n/a
Meas. Tech.
ChEMBL_2145376 (CHEMBL5029656)
IC50
>10000±n/a nM
Citation
 Quartieri, F; Nesi, M; Avanzi, NR; Borghi, D; Casale, E; Corti, E; Cucchi, U; Donati, D; Fasolini, M; Felder, ER; Galvani, A; Giorgini, ML; Lomolino, A; Menichincheri, M; Orrenius, C; Perrera, C; Re Depaolini, S; Riccardi-Sirtori, F; Salsi, E; Isacchi, A; Gnocchi, P Identification of unprecedented ATP-competitive choline kinase inhibitors. Bioorg Med Chem Lett 51:0 (2021) [PubMed]  Article 
Target
Name:
Choline/ethanolamine kinase
Synonyms:
CHETK | CHKB | CHKB_HUMAN | CHKL | CK | CKB | CKEKB | Choline kinase beta | Choline kinase-like protein | EK | EKB | Ethanolamine kinase | Ethanolamine kinase beta | choline/ethanolamine kinase beta
Type:
PROTEIN
Mol. Mass.:
45262.79
Organism:
Homo sapiens (Human)
Description:
ChEMBL_108033
Residue:
395
Sequence:
MAAEATAVAGSGAVGGCLAKDGLQQSKCPDTTPKRRRASSLSRDAERRAYQWCREYLGGAWRRVQPEELRVYPVSGGLSNLLFRCSLPDHLPSVGEEPREVLLRLYGAILQGVDSLVLESVMFAILAERSLGPQLYGVFPEGRLEQYIPSRPLKTQELREPVLSAAIATKMAQFHGMEMPFTKEPHWLFGTMERYLKQIQDLPPTGLPEMNLLEMYSLKDEMGNLRKLLESTPSPVVFCHNDIQEGNILLLSEPENADSLMLVDFEYSSYNYRGFDIGNHFCEWVYDYTHEEWPFYKARPTDYPTQEQQLHFIRHYLAEAKKGETLSQEEQRKLEEDLLVEVSRYALASHFFWGLWSILQASMSTIEFGYLDYAQSRFQFYFQQKGQLTSVHSSS
  
Inhibitor
Name:
BDBM50579783
Synonyms:
CHEMBL5088850
Type:
Small organic molecule
Emp. Form.:
C18H20ClN7O3S2
Mol. Mass.:
481.98
SMILES:
Nc1nc(Cl)nc2n(cnc12)[C@@H]1CC[C@@H](CC1)C(=O)Nc1nc2CCS(=O)(=O)Cc2s1 |r,wU:11.12,14.19,(78.25,-20.67,;78.26,-22.21,;79.6,-22.97,;79.6,-24.52,;80.94,-25.29,;78.26,-25.3,;76.93,-24.52,;75.46,-25,;74.56,-23.75,;75.47,-22.51,;76.93,-22.98,;74.98,-26.46,;73.48,-26.77,;73,-28.23,;74.02,-29.38,;75.53,-29.07,;76.02,-27.6,;73.54,-30.85,;74.56,-32,;72.03,-31.16,;71,-30.01,;69.46,-30.15,;68.85,-28.75,;67.39,-28.28,;67.08,-26.77,;68.21,-25.74,;67.12,-24.65,;68.62,-24.24,;69.68,-26.23,;69.99,-27.72,;71.33,-28.49,)|
Structure:
Search PDB for entries with ligand similarity: