Reaction Details Report a problem with these data
Target
Choline kinase alpha
Ligand
BDBM50579746
Substrate
n/a
Meas. Tech.
ChEMBL_2145375 (CHEMBL5029655)
IC50
479±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:
BDBM50579746
Synonyms:
CHEMBL5082454
Type:
Small organic molecule
Emp. Form.:
C24H25N7O2
Mol. Mass.:
443.501
SMILES:
COc1cccc(NC(=O)[C@H]2CC[C@H](CC2)n2cnc3c(N)nc(nc23)-c2cccnc2)c1 |r,wU:13.16,10.9,(23.3,-29.97,;24.33,-31.11,;25.84,-30.79,;26.32,-29.32,;27.83,-29.01,;28.86,-30.16,;28.37,-31.62,;29.39,-32.77,;30.9,-32.46,;31.93,-33.61,;31.39,-30.99,;30.36,-29.84,;30.84,-28.38,;32.35,-28.07,;33.38,-29.21,;32.9,-30.68,;32.83,-26.61,;31.92,-25.36,;32.83,-24.12,;34.29,-24.6,;35.62,-23.82,;35.62,-22.28,;36.96,-24.58,;36.96,-26.13,;35.63,-26.91,;34.29,-26.13,;38.29,-26.9,;38.29,-28.44,;39.63,-29.21,;40.96,-28.44,;40.96,-26.89,;39.62,-26.13,;26.87,-31.94,)|
Structure:
Search PDB for entries with ligand similarity: