Reaction Details Report a problem with these data
Target
Choline kinase alpha
Ligand
BDBM50579734
Substrate
n/a
Meas. Tech.
ChEMBL_2145375 (CHEMBL5029655)
IC50
248±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:
BDBM50579734
Synonyms:
CHEMBL5091650
Type:
Small organic molecule
Emp. Form.:
C19H18ClF3N6O3S
Mol. Mass.:
502.898
SMILES:
Nc1nc(Cl)nc2n(cnc12)[C@@H]1CC[C@@H](CC1)C(=O)Nc1ccc(cc1)S(=O)(=O)C(F)(F)F |r,wU:11.12,14.19,(57.56,-20.97,;57.57,-22.51,;58.91,-23.27,;58.91,-24.82,;60.25,-25.59,;57.57,-25.6,;56.24,-24.83,;54.77,-25.3,;53.87,-24.05,;54.78,-22.81,;56.24,-23.29,;54.29,-26.76,;52.79,-27.07,;52.31,-28.53,;53.33,-29.68,;54.84,-29.37,;55.33,-27.9,;52.85,-31.15,;53.87,-32.3,;51.34,-31.46,;50.31,-30.31,;50.8,-28.85,;49.78,-27.7,;48.27,-28.01,;47.79,-29.49,;48.81,-30.63,;47.24,-26.86,;46.83,-25.37,;48.33,-25.76,;45.9,-27.62,;45.89,-29.16,;44.57,-26.84,;44.56,-28.39,)|
Structure:
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