Reaction Details Report a problem with these data
Target
Choline kinase alpha
Ligand
BDBM50579737
Substrate
n/a
Meas. Tech.
ChEMBL_2145375 (CHEMBL5029655)
IC50
354±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:
BDBM50579737
Synonyms:
CHEMBL5071615
Type:
Small organic molecule
Emp. Form.:
C17H19N7O
Mol. Mass.:
337.3791
SMILES:
Nc1ncnc2n(cnc12)[C@@H]1CC[C@@H](CC1)C(=O)Nc1ccncc1 |r,wU:10.11,13.18,(29.63,-34.62,;29.63,-36.16,;30.97,-36.92,;30.97,-38.48,;29.64,-39.25,;28.3,-38.48,;26.83,-38.95,;25.93,-37.7,;26.84,-36.46,;28.3,-36.94,;26.36,-40.41,;24.85,-40.72,;24.37,-42.18,;25.39,-43.33,;26.9,-43.02,;27.39,-41.55,;24.91,-44.8,;25.94,-45.95,;23.4,-45.11,;22.38,-43.96,;22.86,-42.5,;21.84,-41.35,;20.33,-41.66,;19.85,-43.14,;20.87,-44.28,)|
Structure:
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