Reaction Details Report a problem with these data
Target
Choline kinase alpha
Ligand
BDBM50579744
Substrate
n/a
Meas. Tech.
ChEMBL_2145375 (CHEMBL5029655)
IC50
339±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:
BDBM50579744
Synonyms:
CHEMBL5092689
Type:
Small organic molecule
Emp. Form.:
C25H26N6O3
Mol. Mass.:
458.5123
SMILES:
COc1cccc(NC(=O)[C@H]2CC[C@H](CC2)n2cnc3c(N)nc(nc23)-c2cccc(O)c2)c1 |r,wU:13.16,10.9,(59.14,-11.11,;60.17,-12.25,;61.68,-11.93,;62.16,-10.46,;63.67,-10.15,;64.7,-11.3,;64.21,-12.76,;65.23,-13.91,;66.74,-13.6,;67.77,-14.75,;67.23,-12.13,;66.2,-10.98,;66.68,-9.52,;68.19,-9.21,;69.22,-10.35,;68.74,-11.82,;68.67,-7.75,;67.76,-6.5,;68.67,-5.26,;70.13,-5.73,;71.46,-4.96,;71.46,-3.42,;72.8,-5.72,;72.81,-7.27,;71.47,-8.05,;70.13,-7.27,;74.13,-8.04,;74.13,-9.58,;75.47,-10.35,;76.8,-9.58,;76.8,-8.03,;78.13,-7.25,;75.46,-7.27,;62.71,-13.08,)|
Structure:
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