Reaction Details Report a problem with these data
Target
Thymidylate synthase
Ligand
BDBM50054512
Substrate
n/a
Meas. Tech.
ChEMBL_209447 (CHEMBL816048)
IC50
30000±n/a nM
Citation
 Gangjee, A; Mavandadi, F; Kisliuk, RL; McGuire, JJ; Queener, SF 2-amino-4-oxo-5-substituted-pyrrolo[2,3-d]pyrimidines as nonclassical antifolate inhibitors of thymidylate synthase. J Med Chem 39:4563-8 (1996) [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:
BDBM50054512
Synonyms:
2-Amino-5-(4-chloro-phenylsulfanyl)-6-methyl-3,7-dihydro-pyrrolo[2,3-d]pyrimidin-4-one | CHEMBL142176
Type:
Small organic molecule
Emp. Form.:
C13H11ClN4OS
Mol. Mass.:
306.771
SMILES:
Cc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc(Cl)cc1
Structure:
Search PDB for entries with ligand similarity: