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Target
Choline/ethanolamine kinase
Ligand
BDBM50579765
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:
BDBM50579765
Synonyms:
CHEMBL5089748
Type:
Small organic molecule
Emp. Form.:
C17H19ClN8O2S
Mol. Mass.:
434.903
SMILES:
NC(=O)Cc1csc(NC(=O)[C@H]2CC[C@H](CC2)n2cnc3c(N)nc(Cl)nc23)n1 |r,wU:14.17,11.10,(21.85,-8.74,;20.81,-9.88,;19.31,-9.55,;21.28,-11.35,;22.78,-11.68,;23.93,-10.66,;25.26,-11.43,;24.94,-12.94,;25.96,-14.09,;27.47,-13.78,;28.5,-14.93,;27.95,-12.32,;26.93,-11.17,;27.41,-9.71,;28.92,-9.4,;29.95,-10.54,;29.46,-12,;29.39,-7.94,;28.49,-6.69,;29.4,-5.45,;30.86,-5.92,;32.19,-5.15,;32.18,-3.61,;33.52,-5.91,;33.53,-7.46,;34.86,-8.23,;32.19,-8.23,;30.86,-7.46,;23.4,-13.09,)|
Structure:
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