Reaction Details Report a problem with these data
Target
Choline kinase alpha
Ligand
BDBM50579784
Substrate
n/a
Meas. Tech.
ChEMBL_2145375 (CHEMBL5029655)
IC50
34±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:
BDBM50579784
Synonyms:
CHEMBL5091201
Type:
Small organic molecule
Emp. Form.:
C16H18FN7OS
Mol. Mass.:
375.424
SMILES:
Cc1csc(NC(=O)[C@H]2CC[C@H](CC2)n2cnc3c(N)nc(F)nc23)n1 |r,wU:11.14,8.7,(4.23,-45.63,;5.68,-46.1,;6.83,-45.08,;8.16,-45.85,;7.84,-47.36,;8.87,-48.51,;10.37,-48.2,;11.4,-49.35,;10.86,-46.74,;9.83,-45.58,;10.31,-44.13,;11.82,-43.82,;12.86,-44.95,;12.37,-46.42,;12.3,-42.35,;11.4,-41.11,;12.3,-39.86,;13.77,-40.34,;15.1,-39.56,;15.09,-38.02,;16.43,-40.33,;16.44,-41.88,;17.77,-42.65,;15.1,-42.65,;13.76,-41.88,;6.3,-47.51,)|
Structure:
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