Reaction Details Report a problem with these data
Target
Thymidylate synthase
Ligand
BDBM50426854
Substrate
n/a
Meas. Tech.
ChEMBL_938335 (CHEMBL2329009)
Ki
800±n/a nM
Citation
 Ferrari, S; Ingrami, M; Soragni, F; Wade, RC; Costi, MP Ligand-based discovery of N-(1,3-dioxo-1H,3H-benzo[de]isochromen-5-yl)-carboxamide and sulfonamide derivatives as thymidylate synthase A inhibitors. Bioorg Med Chem Lett 23:663-8 (2013) [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:
BDBM50426854
Synonyms:
CHEMBL2323362
Type:
Small organic molecule
Emp. Form.:
C22H13F3N2O5S2
Mol. Mass.:
506.474
SMILES:
Cn1cc(cc1C(F)(F)F)-c1ccc(s1)S(=O)(=O)Nc1cc2C(=O)OC(=O)c3cccc(c1)c23
Structure:
Search PDB for entries with ligand similarity: