Reaction Details Report a problem with these data
Target
Choline kinase alpha
Ligand
BDBM50579776
Substrate
n/a
Meas. Tech.
ChEMBL_2145375 (CHEMBL5029655)
IC50
97±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:
BDBM50579776
Synonyms:
CHEMBL5077317
Type:
Small organic molecule
Emp. Form.:
C19H16ClF2N7OS
Mol. Mass.:
463.891
SMILES:
Nc1nc(Cl)nc2n(cnc12)[C@@H]1CC[C@@H](CC1)C(=O)Nc1nc2c(F)cc(F)cc2s1 |r,wU:11.12,14.19,(14.86,-2.51,;14.86,-4.06,;16.2,-4.82,;16.21,-6.37,;17.54,-7.14,;14.87,-7.14,;13.53,-6.37,;12.07,-6.85,;11.16,-5.6,;12.07,-4.35,;13.53,-4.83,;11.59,-8.31,;10.08,-8.62,;9.6,-10.08,;10.63,-11.23,;12.14,-10.91,;12.62,-9.45,;10.14,-12.69,;11.17,-13.84,;8.63,-13.01,;7.61,-11.85,;6.07,-12,;5.45,-10.59,;4,-10.11,;2.85,-11.14,;3.68,-8.62,;4.83,-7.59,;4.52,-6.08,;6.29,-8.07,;6.6,-9.57,;7.93,-10.34,)|
Structure:
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