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Target
Choline/ethanolamine kinase
Ligand
BDBM50579777
Substrate
n/a
Meas. Tech.
ChEMBL_2145376 (CHEMBL5029656)
IC50
6563±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:
BDBM50579777
Synonyms:
CHEMBL5090932
Type:
Small organic molecule
Emp. Form.:
C19H23ClN8OS
Mol. Mass.:
446.957
SMILES:
CN1CCc2nc(NC(=O)[C@H]3CC[C@H](CC3)n3cnc4c(N)nc(Cl)nc34)sc2C1 |r,wU:13.16,10.9,(24.36,-7.31,;24.67,-8.82,;23.53,-9.84,;23.84,-11.35,;25.3,-11.82,;25.92,-13.22,;27.46,-13.08,;28.48,-14.23,;29.99,-13.91,;31.02,-15.06,;30.47,-12.45,;29.45,-11.3,;29.93,-9.84,;31.44,-9.53,;32.47,-10.67,;31.98,-12.14,;31.92,-8.07,;31.01,-6.82,;31.92,-5.58,;33.38,-6.05,;34.71,-5.28,;34.71,-3.74,;36.05,-6.04,;36.05,-7.59,;37.39,-8.36,;34.72,-8.36,;33.38,-7.59,;27.78,-11.56,;26.44,-10.79,;26.13,-9.3,)|
Structure:
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