Reaction Details Report a problem with these data
Target
Choline kinase alpha
Ligand
BDBM50579761
Substrate
n/a
Meas. Tech.
ChEMBL_2145375 (CHEMBL5029655)
IC50
138±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:
BDBM50579761
Synonyms:
CHEMBL5087533
Type:
Small organic molecule
Emp. Form.:
C19H18ClN7OS
Mol. Mass.:
427.911
SMILES:
Nc1nc(Cl)nc2n(cnc12)[C@@H]1CC[C@@H](CC1)C(=O)Nc1ccc2ncsc2c1 |r,wU:11.12,14.19,(14.91,-35.45,;14.92,-37,;16.25,-37.76,;16.26,-39.31,;17.6,-40.08,;14.92,-40.08,;13.59,-39.31,;12.12,-39.79,;11.22,-38.54,;12.12,-37.29,;13.59,-37.77,;11.64,-41.25,;10.14,-41.56,;9.66,-43.02,;10.68,-44.17,;12.19,-43.85,;12.68,-42.39,;10.2,-45.63,;11.22,-46.78,;8.69,-45.95,;7.66,-44.79,;8.15,-43.34,;7.13,-42.19,;5.62,-42.5,;4.36,-41.58,;3.1,-42.49,;3.58,-43.97,;5.13,-43.97,;6.16,-45.12,)|
Structure:
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