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Target
Choline/ethanolamine kinase
Ligand
BDBM50579769
Substrate
n/a
Meas. Tech.
ChEMBL_2145376 (CHEMBL5029656)
IC50
5031±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:
BDBM50579769
Synonyms:
CHEMBL5075042
Type:
Small organic molecule
Emp. Form.:
C20H20ClN7O2S
Mol. Mass.:
457.936
SMILES:
COc1ccc2nc(NC(=O)[C@H]3CC[C@H](CC3)n3cnc4c(N)nc(Cl)nc34)sc2c1 |r,wU:14.17,11.10,(24.57,-24.01,;23.42,-25.03,;23.74,-26.54,;22.59,-27.57,;22.91,-29.07,;24.36,-29.54,;24.98,-30.95,;26.52,-30.81,;27.54,-31.96,;29.05,-31.65,;30.08,-32.8,;29.53,-30.18,;28.51,-29.03,;28.99,-27.57,;30.5,-27.27,;31.53,-28.4,;31.04,-29.87,;30.97,-25.8,;30.07,-24.55,;30.98,-23.31,;32.44,-23.79,;33.77,-23.01,;33.77,-21.47,;35.11,-23.77,;35.11,-25.33,;36.45,-26.09,;33.78,-26.1,;32.44,-25.33,;26.84,-29.3,;25.5,-28.53,;25.19,-27.03,)|
Structure:
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