Reaction Details Report a problem with these data
Target
Thymidylate synthase
Ligand
BDBM50399277
Substrate
n/a
Meas. Tech.
ChEMBL_877089 (CHEMBL2186825)
IC50
90000±n/a nM
Citation
 Carosati, E; Tochowicz, A; Marverti, G; Guaitoli, G; Benedetti, P; Ferrari, S; Stroud, RM; Finer-Moore, J; Luciani, R; Farina, D; Cruciani, G; Costi, MP Inhibitor of ovarian cancer cells growth by virtual screening: a new thiazole derivative targeting human thymidylate synthase. J Med Chem 55:10272-6 (2012) [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:
BDBM50399277
Synonyms:
CHEMBL2180553
Type:
Small organic molecule
Emp. Form.:
C19H15F3N4O3S
Mol. Mass.:
436.408
SMILES:
Oc1nc(N=NCc2ccccc2O)sc1CC(=O)Nc1cccc(c1)C(F)(F)F |w:5.5|
Structure:
Search PDB for entries with ligand similarity: