Reaction Details Report a problem with these data
Target
Choline kinase alpha
Ligand
BDBM50579728
Substrate
n/a
Meas. Tech.
ChEMBL_2145384 (CHEMBL5029664)
IC50
831±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:
BDBM50579728
Synonyms:
CHEMBL5089380
Type:
Small organic molecule
Emp. Form.:
C19H19F3N6O3S
Mol. Mass.:
468.453
SMILES:
Nc1ncnc2n(cnc12)[C@@H]1CC[C@@H](CC1)C(=O)Nc1ccc(cc1)S(=O)(=O)C(F)(F)F |r,wU:10.11,13.18,(17,-3.93,;17.01,-5.47,;18.35,-6.24,;18.35,-7.79,;17.01,-8.56,;15.68,-7.79,;14.21,-8.26,;13.31,-7.01,;14.22,-5.77,;15.68,-6.25,;13.74,-9.73,;12.23,-10.03,;11.75,-11.49,;12.77,-12.64,;14.28,-12.33,;14.77,-10.86,;12.29,-14.11,;13.31,-15.26,;10.78,-14.42,;9.75,-13.27,;10.24,-11.81,;9.22,-10.66,;7.71,-10.98,;7.23,-12.45,;8.25,-13.59,;6.68,-9.82,;6.27,-8.33,;7.77,-8.72,;5.34,-10.59,;5.33,-12.13,;4.01,-9.8,;4,-11.35,)|
Structure:
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