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Target
Choline/ethanolamine kinase
Ligand
BDBM50579774
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:
BDBM50579774
Synonyms:
CHEMBL5081222
Type:
Small organic molecule
Emp. Form.:
C20H19ClN8O2S
Mol. Mass.:
470.935
SMILES:
NC(=O)c1ccc2nc(NC(=O)[C@H]3CC[C@H](CC3)n3cnc4c(N)nc(Cl)nc34)sc2c1 |r,wU:15.18,12.11,(43.29,-45.93,;44.75,-46.41,;45.9,-45.38,;45.07,-47.92,;43.92,-48.94,;44.23,-50.44,;45.68,-50.92,;46.3,-52.33,;47.84,-52.18,;48.87,-53.33,;50.38,-53.02,;51.4,-54.17,;50.86,-51.56,;49.84,-50.4,;50.32,-48.95,;51.82,-48.64,;52.86,-49.77,;52.37,-51.24,;52.3,-47.17,;51.4,-45.93,;52.31,-44.68,;53.77,-45.16,;55.1,-44.38,;55.09,-42.84,;56.44,-45.15,;56.44,-46.7,;57.78,-47.47,;55.1,-47.47,;53.77,-46.7,;48.16,-50.67,;46.83,-49.9,;46.52,-48.4,)|
Structure:
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