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Target
Choline/ethanolamine kinase
Ligand
BDBM50579752
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:
BDBM50579752
Synonyms:
CHEMBL5084029
Type:
Small organic molecule
Emp. Form.:
C26H26N8O2
Mol. Mass.:
482.537
SMILES:
COc1cccc(NC(=O)[C@H]2CC[C@H](CC2)n2cnc3c(N)nc(nc23)-c2ccc3cn[nH]c3c2)c1 |r,wU:13.16,10.9,(64.68,-50.87,;65.71,-52.02,;67.22,-51.7,;67.7,-50.23,;69.21,-49.92,;70.23,-51.07,;69.75,-52.52,;70.77,-53.67,;72.28,-53.36,;73.3,-54.51,;72.76,-51.9,;71.74,-50.75,;72.22,-49.29,;73.73,-48.98,;74.76,-50.12,;74.27,-51.58,;74.2,-47.52,;73.3,-46.27,;74.21,-45.02,;75.67,-45.5,;77,-44.73,;76.99,-43.18,;78.34,-45.49,;78.34,-47.04,;77,-47.81,;75.67,-47.04,;79.67,-47.81,;79.67,-49.35,;81.01,-50.12,;82.35,-49.34,;83.82,-49.81,;84.72,-48.55,;83.8,-47.31,;82.33,-47.8,;81,-47.04,;68.25,-52.85,)|
Structure:
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