Reaction Details Report a problem with these data
Target
Thymidylate synthase
Ligand
BDBM50000965
Substrate
n/a
Meas. Tech.
ChEMBL_1334177 (CHEMBL3231064)
Kd
25000±n/a nM
Citation
 Wataya, Y; Matsuda, A; Santi, DV; Bergstrom, DE; Ruth, JL trans-5-(3,3,3-Trifluoro-1-propenyl-)-2'-deoxyuridylate: a mechanism-based inhibitor of thymidylate synthetase. J Med Chem 22:339-40 (1979) [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:
BDBM50000965
Synonyms:
CHEMBL3228982
Type:
Small organic molecule
Emp. Form.:
C12H14F3N2O8P
Mol. Mass.:
402.2171
SMILES:
O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)n1cc(\C=C\C(F)(F)F)c(=O)[nH]c1=O |r|
Structure:
Search PDB for entries with ligand similarity: