Reaction Details Report a problem with these data
Target
Thymidylate synthase
Ligand
BDBM50262764
Substrate
n/a
Meas. Tech.
ChEMBL_489468 (CHEMBL983732)
IC50
>2500±n/a nM
Citation
 Gangjee, A; Jain, HD; Queener, SF; Kisliuk, RL The effect of 5-alkyl modification on the biological activity of pyrrolo[2,3-d]pyrimidine containing classical and nonclassical antifolates as inhibitors of dihydrofolate reductase and as antitumor and/or antiopportunistic infection agents. J Med Chem 51:4589-600 (2008) [PubMed]  Article 
Target
Name:
Thymidylate synthase
Synonyms:
TS | TSase | Thymidylate Synthase (TS) | Thymidylate synthase | thyA
Type:
n/a
Mol. Mass.:
30487.86
Organism:
Escherichia coli
Description:
n/a
Residue:
264
Sequence:
MKQYLELMQKVLDEGTQKNDRTGTGTLSIFGHQMRFNLQDGFPLVTTKRCHLRSIIHELLWFLQGDTNIAYLHENNVTIWDEWADENGDLGPVYGKQWRAWPTPDGRHIDQITTVLNQLKNDPDSRRIIVSAWNVGELDKMALAPCHAFFQFYVADGKLSCQLYQRSCDVFLGLPFNIASYALLVHMMAQQCDLEVGDFVWIGGDTHLYSNHMDQTHLQLSREPRPLPKLIIKRKPESIFDYRFEDFEIEGYDPHPGIKAPVAI
  
Inhibitor
Name:
BDBM50262764
Synonyms:
2,4-Diamino-5-isopropyl-6-(4'-methoxyphenylsulfanyl)-7Hpyrrolo[2,3-d]pyrimidine | CHEMBL478404
Type:
Small organic molecule
Emp. Form.:
C16H19N5OS
Mol. Mass.:
329.42
SMILES:
COc1ccc(Sc2[nH]c3nc(N)nc(N)c3c2C(C)C)cc1
Structure:
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