Reaction Details Report a problem with these data
Target
Choline kinase alpha
Ligand
BDBM50579785
Substrate
n/a
Meas. Tech.
ChEMBL_2145375 (CHEMBL5029655)
IC50
31±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:
BDBM50579785
Synonyms:
CHEMBL5075110
Type:
Small organic molecule
Emp. Form.:
C19H23FN8OS
Mol. Mass.:
430.502
SMILES:
CN1CCc2nc(NC(=O)[C@H]3CC[C@H](CC3)n3cnc4c(N)nc(F)nc34)sc2C1 |r,wU:13.16,10.9,(23.79,-42.21,;24.11,-43.72,;22.96,-44.75,;23.28,-46.25,;24.73,-46.72,;25.35,-48.13,;26.89,-47.98,;27.91,-49.13,;29.42,-48.82,;30.45,-49.97,;29.91,-47.36,;28.88,-46.2,;29.36,-44.75,;30.87,-44.44,;31.9,-45.57,;31.42,-47.04,;31.35,-42.97,;30.45,-41.73,;31.35,-40.48,;32.82,-40.96,;34.15,-40.18,;34.14,-38.64,;35.48,-40.95,;35.49,-42.5,;36.82,-43.27,;34.15,-43.27,;32.81,-42.5,;27.21,-46.47,;25.88,-45.7,;25.56,-44.2,)|
Structure:
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