Reaction Details Report a problem with these data
Target
Thymidylate synthase
Ligand
BDBM50005866
Substrate
n/a
Meas. Tech.
ChEBML_209481
IC50
100000±n/a nM
Citation
 Rosowsky, A; Forsch, RA; Reich, VE; Freisheim, JH; Moran, RG Side chain modified 5-deazafolate and 5-deazatetrahydrofolate analogues as mammalian folylpolyglutamate synthetase and glycinamide ribonucleotide formyltransferase inhibitors: synthesis and in vitro biological evaluation. J Med Chem 35:1578-88 (1992) [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:
BDBM50005866
Synonyms:
2-{4-[(2-Amino-4-oxo-3,4-dihydro-pyrido[2,3-d]pyrimidin-6-ylmethyl)-amino]-benzoylamino}-4-(ethoxy-hydroxy-phosphoryl)-butyric acid | CHEMBL294973
Type:
Small organic molecule
Emp. Form.:
C21H25N6O7P
Mol. Mass.:
504.433
SMILES:
CCOP(O)(=O)CCC(NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3c2)cc1)C(O)=O
Structure:
Search PDB for entries with ligand similarity: