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Target
Choline/ethanolamine kinase
Ligand
BDBM50579780
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:
BDBM50579780
Synonyms:
CHEMBL5089356
Type:
Small organic molecule
Emp. Form.:
C18H21ClN8OS
Mol. Mass.:
432.93
SMILES:
Nc1nc(Cl)nc2n(cnc12)[C@@H]1CC[C@@H](CC1)C(=O)Nc1nc2CCNCc2s1 |r,wU:11.12,14.19,(14.03,-18.46,;14.04,-20,;15.37,-20.77,;15.38,-22.32,;16.72,-23.09,;14.04,-23.09,;12.71,-22.32,;11.24,-22.79,;10.34,-21.55,;11.24,-20.3,;12.71,-20.78,;10.76,-24.26,;9.26,-24.57,;8.78,-26.03,;9.8,-27.18,;11.31,-26.86,;11.8,-25.4,;9.32,-28.64,;10.34,-29.79,;7.81,-28.95,;6.78,-27.8,;5.24,-27.95,;4.63,-26.54,;3.17,-26.08,;2.85,-24.57,;4,-23.54,;5.46,-24.02,;5.77,-25.52,;7.1,-26.29,)|
Structure:
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