Reaction Details Report a problem with these data
Target
Choline kinase alpha
Ligand
BDBM50579740
Substrate
n/a
Meas. Tech.
ChEMBL_2145375 (CHEMBL5029655)
IC50
332±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:
BDBM50579740
Synonyms:
CHEMBL5075081
Type:
Small organic molecule
Emp. Form.:
C19H22N6O2
Mol. Mass.:
366.417
SMILES:
COc1cccc(NC(=O)[C@H]2CC[C@H](CC2)n2cnc3c(N)ncnc23)c1 |r,wU:10.9,13.16,(19.17,-18.87,;20.21,-20.01,;21.71,-19.69,;22.19,-18.22,;23.7,-17.9,;24.73,-19.05,;24.24,-20.51,;25.27,-21.66,;26.78,-21.34,;27.81,-22.5,;27.26,-19.88,;26.24,-18.73,;26.72,-17.27,;28.23,-16.96,;29.27,-18.1,;28.77,-19.57,;28.7,-15.5,;27.81,-14.25,;28.71,-13,;30.18,-13.48,;31.51,-12.7,;31.5,-11.16,;32.84,-13.47,;32.85,-15.02,;31.51,-15.79,;30.18,-15.02,;22.74,-20.83,)|
Structure:
Search PDB for entries with ligand similarity: