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Target
Choline/ethanolamine kinase
Ligand
BDBM50579757
Substrate
n/a
Meas. Tech.
ChEMBL_2145376 (CHEMBL5029656)
IC50
5984±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:
BDBM50579757
Synonyms:
CHEMBL5084844
Type:
Small organic molecule
Emp. Form.:
C19H18ClN7OS
Mol. Mass.:
427.911
SMILES:
Nc1nc(Cl)nc2n(cnc12)[C@@H]1CC[C@@H](CC1)C(=O)Nc1nc2ccccc2s1 |r,wU:11.12,14.19,(17.43,-18.47,;17.43,-20.01,;18.77,-20.78,;18.77,-22.33,;20.11,-23.1,;17.44,-23.1,;16.1,-22.33,;14.64,-22.8,;13.73,-21.56,;14.64,-20.31,;16.1,-20.79,;14.16,-24.27,;12.65,-24.58,;12.17,-26.03,;13.19,-27.19,;14.71,-26.87,;15.19,-25.4,;12.71,-28.65,;13.74,-29.8,;11.2,-28.96,;10.18,-27.81,;8.64,-27.96,;8.02,-26.55,;6.57,-26.07,;6.25,-24.57,;7.4,-23.55,;8.86,-24.03,;9.16,-25.53,;10.5,-26.3,)|
Structure:
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