Reaction Details Report a problem with these data
Target
Glycogen synthase kinase 3
Ligand
BDBM50424223
Substrate
n/a
Meas. Tech.
ChEMBL_2194693 (CHEMBL5107053)
IC50
480±n/a nM
Citation
 Galal, KA; Truong, A; Kwarcinski, F; de Silva, C; Avalani, K; Havener, TM; Chirgwin, ME; Merten, E; Ong, HW; Willis, C; Abdelwaly, A; Helal, MA; Derbyshire, ER; Zutshi, R; Drewry, DH Identification of Novel 2,4,5-Trisubstituted Pyrimidines as Potent Dual Inhibitors of Plasmodial  J Med Chem 65:13172-13197 (2022) [PubMed]  Article 
Target
Name:
Glycogen synthase kinase 3
Synonyms:
n/a
Type:
PROTEIN
Mol. Mass.:
51607.56
Organism:
Plasmodium falciparum (isolate 3D7)
Description:
ChEMBL_749959
Residue:
440
Sequence:
MKNWPIDEDINIYEEKNHTNNKNYVNNFEMSDQKDEEEYSHSSNRSEDEDEERTIDNEINRSPNKSYKLGNIIGNGSFGVVYEAICIDTSEQVAIKKVLQDPQYKNRELMIMKNLNHINIIYLKDYYYTESFKKNEKNIFLNVVMEYIPQTVHKYMKYYSRNNQALPMFLVKLYSYQLCRALSYIHSKFICHRDLKPQNLLIDPRTHTLKLCDFGSAKNLLAGQRSVSYICSRFYRAPELMLGSTNYTTHIDLWSLGCIIAEMILGYPIFSGQSSVDQLVRIIQVLGTPTEDQLKEMNPNYADIKFPDVKSKDLRKVFPKGTPDEAINLITQFLKYEPLKRLNPIEALADPFFDELRDPCIKLPKYIDKLPELFNFCKEEIQEMSMECRRKIIPKNVYEEFLMVDENDNNIINDTISNDFNESNLDTNNSNNKTHVIIES
  
Inhibitor
Name:
BDBM50424223
Synonyms:
CHEMBL2313853
Type:
Small organic molecule
Emp. Form.:
C21H12Cl2N4OS
Mol. Mass.:
439.317
SMILES:
Nc1c(sc2nc(N)c(C#N)c(-c3ccccc3Cl)c12)C(=O)c1cccc(Cl)c1 |(27.03,-4.45,;26.56,-5.91,;27.47,-7.17,;26.56,-8.42,;25.08,-7.94,;23.75,-8.72,;22.42,-7.94,;21.08,-8.71,;22.42,-6.4,;21.08,-5.62,;19.75,-4.85,;23.75,-5.63,;23.74,-4.1,;25.07,-3.32,;25.07,-1.78,;23.73,-1.02,;22.4,-1.8,;22.41,-3.33,;21.08,-4.11,;25.08,-6.39,;29.01,-7.17,;29.78,-5.83,;29.78,-8.5,;29,-9.83,;29.77,-11.17,;31.32,-11.17,;32.08,-9.82,;33.62,-9.82,;31.31,-8.5,)|
Structure:
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