Reaction Details Report a problem with these data
Target
Thymidylate synthase
Ligand
BDBM50165446
Substrate
n/a
Meas. Tech.
ChEMBL_304698 (CHEMBL827998)
IC50
2800±n/a nM
Citation
 Gangjee, A; Jain, HD; Kisliuk, RL Novel 2-amino-4-oxo-5-arylthio-substituted-pyrrolo[2,3-d]pyrimidines as nonclassical antifolate inhibitors of thymidylate synthase. Bioorg Med Chem Lett 15:2225-30 (2005) [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:
BDBM50165446
Synonyms:
2-Amino-5-(3-fluoro-phenylsulfanyl)-6-methyl-3,7-dihydro-pyrrolo[2,3-d]pyrimidin-4-one | CHEMBL381413
Type:
Small organic molecule
Emp. Form.:
C13H11FN4OS
Mol. Mass.:
290.316
SMILES:
Cc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1cccc(F)c1
Structure:
Search PDB for entries with ligand similarity: