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Target
Choline/ethanolamine kinase
Ligand
BDBM50579742
Substrate
n/a
Meas. Tech.
ChEMBL_2145376 (CHEMBL5029656)
IC50
5906±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:
BDBM50579742
Synonyms:
CHEMBL5094399
Type:
Small organic molecule
Emp. Form.:
C20H23ClN6O3
Mol. Mass.:
430.888
SMILES:
COc1ccc(NC(=O)[C@H]2CC[C@H](CC2)n2cnc3c(N)nc(Cl)nc23)cc1OC |r,wU:12.15,9.8,(23.03,-8.38,;22.55,-9.84,;23.57,-10.99,;25.08,-10.68,;26.11,-11.83,;25.62,-13.29,;26.64,-14.44,;28.15,-14.12,;29.18,-15.27,;28.64,-12.66,;27.61,-11.51,;28.09,-10.05,;29.6,-9.74,;30.63,-10.88,;30.15,-12.35,;30.08,-8.28,;29.17,-7.03,;30.08,-5.79,;31.54,-6.26,;32.87,-5.49,;32.87,-3.95,;34.21,-6.25,;34.22,-7.8,;35.55,-8.57,;32.88,-8.57,;31.54,-7.8,;24.12,-13.61,;23.09,-12.46,;21.58,-12.78,;20.55,-11.63,)|
Structure:
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