Reaction Details Report a problem with these data
Target
Choline kinase alpha
Ligand
BDBM50579738
Substrate
n/a
Meas. Tech.
ChEMBL_2145375 (CHEMBL5029655)
IC50
421±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 kinase alpha
Synonyms:
CHK | CHKA | CHKA_HUMAN | CKI | Choline kinase alpha
Type:
PROTEIN
Mol. Mass.:
52248.44
Organism:
Homo sapiens (Human)
Description:
ChEMBL_1290064
Residue:
457
Sequence:
MKTKFCTGGEAEPSPLGLLLSCGSGSAAPAPGVGQQRDAASDLESKQLGGQQPPLALPPPPPLPLPLPLPQPPPPQPPADEQPEPRTRRRAYLWCKEFLPGAWRGLREDEFHISVIRGGLSNMLFQCSLPDTTATLGDEPRKVLLRLYGAILQMRSCNKEGSEQAQKENEFQGAEAMVLESVMFAILAERSLGPKLYGIFPQGRLEQFIPSRRLDTEELSLPDISAEIAEKMATFHGMKMPFNKEPKWLFGTMEKYLKEVLRIKFTEESRIKKLHKLLSYNLPLELENLRSLLESTPSPVVFCHNDCQEGNILLLEGRENSEKQKLMLIDFEYSSYNYRGFDIGNHFCEWMYDYSYEKYPFFRANIRKYPTKKQQLHFISSYLPAFQNDFENLSTEEKSIIKEEMLLEVNRFALASHFLWGLWSIVQAKISSIEFGYMDYAQARFDAYFHQKRKLGV
  
Inhibitor
Name:
BDBM50579738
Synonyms:
CHEMBL5089062
Type:
Small organic molecule
Emp. Form.:
C17H19N7O
Mol. Mass.:
337.3791
SMILES:
Nc1ncnc2n(cnc12)[C@@H]1CC[C@@H](CC1)C(=O)Nc1cccnc1 |r,wU:10.11,13.18,(46.3,-36.42,;46.31,-37.96,;47.65,-38.72,;47.65,-40.28,;46.31,-41.05,;44.98,-40.28,;43.51,-40.75,;42.61,-39.5,;43.52,-38.26,;44.98,-38.74,;43.03,-42.22,;41.53,-42.52,;41.05,-43.98,;42.07,-45.13,;43.58,-44.82,;44.07,-43.35,;41.59,-46.6,;42.61,-47.75,;40.08,-46.91,;39.05,-45.76,;39.54,-44.3,;38.52,-43.15,;37.01,-43.46,;36.53,-44.94,;37.55,-46.08,)|
Structure:
Search PDB for entries with ligand similarity: