Reaction Details Report a problem with these data
Target
Thymidylate synthase
Ligand
BDBM50262763
Substrate
n/a
Meas. Tech.
ChEMBL_489457 (CHEMBL982939)
IC50
>27000±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 | TYMS | TYSY_HUMAN | Thymidylate synthase (TS) | Thymidylate synthase/GAR transformylase/AICAR transformylase
Type:
Enzyme
Mol. Mass.:
35718.07
Organism:
Homo sapiens (Human)
Description:
n/a
Residue:
313
Sequence:
MPVAGSELPRRPLPPAAQERDAEPRPPHGELQYLGQIQHILRCGVRKDDRTGTGTLSVFGMQARYSLRDEFPLLTTKRVFWKGVLEELLWFIKGSTNAKELSSKGVKIWDANGSRDFLDSLGFSTREEGDLGPVYGFQWRHFGAEYRDMESDYSGQGVDQLQRVIDTIKTNPDDRRIIMCAWNPRDLPLMALPPCHALCQFYVVNSELSCQLYQRSGDMGLGVPFNIASYALLTYMIAHITGLKPGDFIHTLGDAHIYLNHIEPLKIQLQREPRPFPKLRILRKVEKIDDFKAEDFQIEGYNPHPTIKMEMAV
  
Inhibitor
Name:
BDBM50262763
Synonyms:
2,4-Diamino-5-isopropyl-6-(phenylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidine | CHEMBL478403
Type:
Small organic molecule
Emp. Form.:
C15H17N5S
Mol. Mass.:
299.394
SMILES:
CC(C)c1c(Sc2ccccc2)[nH]c2nc(N)nc(N)c12
Structure:
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