Reaction Details Report a problem with these data
Target
Choline/ethanolamine kinase
Ligand
BDBM50579778
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:
BDBM50579778
Synonyms:
CHEMBL5078057
Type:
Small organic molecule
Emp. Form.:
C21H27ClN8OS
Mol. Mass.:
475.01
SMILES:
CC(C)N1CCc2nc(NC(=O)[C@H]3CC[C@H](CC3)n3cnc4c(N)nc(Cl)nc34)sc2C1 |r,wU:15.18,12.11,(45.88,-7.03,;44.73,-8.05,;43.27,-7.57,;45.05,-9.56,;43.9,-10.59,;44.22,-12.09,;45.68,-12.56,;46.29,-13.97,;47.83,-13.82,;48.86,-14.97,;50.37,-14.66,;51.39,-15.81,;50.85,-13.2,;49.83,-12.04,;50.31,-10.59,;51.81,-10.28,;52.85,-11.41,;52.36,-12.88,;52.29,-8.81,;51.39,-7.57,;52.29,-6.32,;53.76,-6.8,;55.09,-6.02,;55.08,-4.48,;56.42,-6.79,;56.43,-8.34,;57.76,-9.11,;55.09,-9.11,;53.76,-8.34,;48.15,-12.31,;46.82,-11.54,;46.5,-10.04,)|
Structure:
Search PDB for entries with ligand similarity: