Reaction Details Report a problem with these data
Target
Choline kinase alpha
Ligand
BDBM50579748
Substrate
n/a
Meas. Tech.
ChEMBL_2145375 (CHEMBL5029655)
IC50
495±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:
BDBM50579748
Synonyms:
CHEMBL5093175
Type:
Small organic molecule
Emp. Form.:
C22H24N8O2
Mol. Mass.:
432.4784
SMILES:
COc1cccc(NC(=O)[C@H]2CC[C@H](CC2)n2cnc3c(N)nc(nc23)-c2cc[nH]n2)c1 |r,wU:13.16,10.9,(66.29,-30.19,;67.32,-31.33,;68.83,-31.02,;69.31,-29.54,;70.82,-29.23,;71.84,-30.38,;71.35,-31.84,;72.38,-32.99,;73.89,-32.68,;74.91,-33.83,;74.37,-31.21,;73.35,-30.06,;73.83,-28.6,;75.33,-28.3,;76.37,-29.43,;75.88,-30.9,;75.81,-26.83,;74.91,-25.59,;75.82,-24.34,;77.28,-24.82,;78.61,-24.04,;78.6,-22.5,;79.94,-24.81,;79.95,-26.36,;78.61,-27.13,;77.28,-26.36,;81.29,-27.12,;81.45,-28.65,;82.96,-28.97,;83.72,-27.64,;82.69,-26.49,;69.85,-32.16,)|
Structure:
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