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Target
Choline/ethanolamine kinase
Ligand
BDBM50579766
Substrate
n/a
Meas. Tech.
ChEMBL_2145376 (CHEMBL5029656)
IC50
5429±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:
BDBM50579766
Synonyms:
CHEMBL5093251
Type:
Small organic molecule
Emp. Form.:
C17H19ClN8O2S
Mol. Mass.:
434.903
SMILES:
NC(=O)Cc1cnc(NC(=O)[C@H]2CC[C@H](CC2)n2cnc3c(N)nc(Cl)nc23)s1 |r,wU:14.17,11.10,(42.59,-9.68,;43.83,-8.78,;43.68,-7.25,;45.24,-9.41,;45.39,-10.95,;44.25,-11.96,;44.87,-13.37,;46.41,-13.23,;47.43,-14.38,;48.94,-14.07,;49.96,-15.22,;49.42,-12.6,;48.4,-11.45,;48.88,-10,;50.38,-9.69,;51.42,-10.82,;50.93,-12.29,;50.86,-8.22,;49.96,-6.98,;50.87,-5.73,;52.33,-6.21,;53.66,-5.44,;53.65,-3.9,;54.99,-6.2,;55,-7.75,;56.33,-8.52,;53.66,-8.52,;52.33,-7.75,;46.73,-11.72,)|
Structure:
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