Reaction Details Report a problem with these data
Target
Choline kinase alpha
Ligand
BDBM50579767
Substrate
n/a
Meas. Tech.
ChEMBL_2145375 (CHEMBL5029655)
IC50
104±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:
BDBM50579767
Synonyms:
CHEMBL5089440
Type:
Small organic molecule
Emp. Form.:
C16H15ClF3N7OS
Mol. Mass.:
445.85
SMILES:
Nc1nc(Cl)nc2n(cnc12)[C@@H]1CC[C@@H](CC1)C(=O)Nc1nc(cs1)C(F)(F)F |r,wU:11.12,14.19,(74.12,-4.48,;74.13,-6.02,;75.47,-6.78,;75.47,-8.33,;76.81,-9.1,;74.13,-9.11,;72.8,-8.33,;71.34,-8.81,;70.43,-7.56,;71.34,-6.32,;72.8,-6.8,;70.86,-10.27,;69.35,-10.58,;68.87,-12.04,;69.9,-13.19,;71.41,-12.87,;71.89,-11.41,;69.41,-14.65,;70.44,-15.8,;67.9,-14.96,;66.88,-13.81,;65.34,-13.96,;64.72,-12.55,;65.87,-11.53,;67.2,-12.3,;63.22,-12.22,;62.75,-10.75,;62.18,-13.36,;61.72,-11.81,)|
Structure:
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