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Target
Choline/ethanolamine kinase
Ligand
BDBM50579753
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:
BDBM50579753
Synonyms:
CHEMBL5088721
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)-c2ccc3[nH]ncc3c2)c1 |r,wU:13.16,10.9,(1.93,-8.79,;2.96,-9.94,;4.46,-9.62,;4.95,-8.15,;6.46,-7.84,;7.48,-8.99,;6.99,-10.44,;8.02,-11.59,;9.53,-11.28,;10.55,-12.43,;10.01,-9.82,;8.99,-8.67,;9.47,-7.21,;10.97,-6.9,;12.01,-8.04,;11.52,-9.5,;11.45,-5.44,;10.55,-4.19,;11.45,-2.94,;12.92,-3.42,;14.25,-2.65,;14.24,-1.1,;15.58,-3.41,;15.59,-4.96,;14.25,-5.73,;12.92,-4.96,;16.92,-5.73,;18.25,-4.96,;19.58,-5.72,;19.59,-7.27,;20.73,-8.3,;20.11,-9.71,;18.57,-9.55,;18.25,-8.04,;16.92,-7.27,;5.49,-10.77,)|
Structure:
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