Reaction Details Report a problem with these data
Target
Choline/ethanolamine kinase
Ligand
BDBM50579781
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:
BDBM50579781
Synonyms:
CHEMBL5094847
Type:
Small organic molecule
Emp. Form.:
C22H29ClN8OS
Mol. Mass.:
489.037
SMILES:
CC1(C)Cc2nc(NC(=O)[C@H]3CC[C@H](CC3)n3cnc4c(N)nc(Cl)nc34)sc2C(C)(C)N1 |r,wU:13.16,10.9,(21.59,-25.94,;22.93,-25.18,;21.6,-24.4,;23.25,-26.69,;24.71,-27.16,;25.32,-28.56,;26.86,-28.42,;27.89,-29.57,;29.4,-29.25,;30.42,-30.4,;29.88,-27.79,;28.86,-26.64,;29.34,-25.18,;30.84,-24.87,;31.88,-26.01,;31.39,-27.48,;31.32,-23.41,;30.42,-22.16,;31.32,-20.92,;32.79,-21.4,;34.12,-20.62,;34.11,-19.08,;35.45,-21.39,;35.46,-22.94,;36.79,-23.7,;34.12,-23.71,;32.78,-22.94,;27.19,-26.9,;25.85,-26.13,;25.53,-24.64,;25.93,-23.14,;27.02,-24.23,;24.08,-24.16,)|
Structure:
Search PDB for entries with ligand similarity: