Reaction Details Report a problem with these data
Target
Choline kinase alpha
Ligand
BDBM50579772
Substrate
n/a
Meas. Tech.
ChEMBL_2145375 (CHEMBL5029655)
IC50
33±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:
BDBM50579772
Synonyms:
CHEMBL5088776
Type:
Small organic molecule
Emp. Form.:
C19H18ClN7O2S
Mol. Mass.:
443.91
SMILES:
Nc1nc(Cl)nc2n(cnc12)[C@@H]1CC[C@@H](CC1)C(=O)Nc1nc2c(O)cccc2s1 |r,wU:11.12,14.19,(14.05,-42.03,;14.05,-43.58,;15.39,-44.34,;15.4,-45.89,;16.73,-46.66,;14.06,-46.66,;12.72,-45.89,;11.26,-46.37,;10.35,-45.12,;11.26,-43.87,;12.72,-44.35,;10.78,-47.83,;9.27,-48.14,;8.79,-49.6,;9.82,-50.75,;11.33,-50.44,;11.81,-48.97,;9.33,-52.21,;10.36,-53.36,;7.82,-52.53,;6.8,-51.38,;5.26,-51.52,;4.64,-50.11,;3.19,-49.63,;2.04,-50.66,;2.87,-48.14,;4.02,-47.11,;5.48,-47.59,;5.79,-49.09,;7.12,-49.86,)|
Structure:
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