Reaction Details Report a problem with these data
Target
Thymidylate synthase
Ligand
BDBM50046665
Substrate
n/a
Meas. Tech.
ChEMBL_219325 (CHEMBL823518)
Ki
1.31±n/a nM
Citation
 Webber, SE; Bleckman, TM; Attard, J; Deal, JG; Kathardekar, V; Welsh, KM; Webber, S; Janson, CA; Matthews, DA; Smith, WW Design of thymidylate synthase inhibitors using protein crystal structures: the synthesis and biological evaluation of a novel class of 5-substituted quinazolinones. J Med Chem 36:733-46 (1993) [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:
BDBM50046665
Synonyms:
2-[4-(2,6-Dimethyl-4-oxo-3,4-dihydro-quinazolin-5-ylsulfanyl)-benzoylamino]-pentanedioic acid | CHEMBL166369
Type:
Small organic molecule
Emp. Form.:
C22H21N3O6S
Mol. Mass.:
455.484
SMILES:
Cc1nc2ccc(C)c(Sc3ccc(cc3)C(=O)N[C@H](CCC(O)=O)C(O)=O)c2c(=O)[nH]1
Structure:
Search PDB for entries with ligand similarity: