Target
Thymidylate synthase
Ligand
BDBM18809
Substrate
BDBM18754
Meas. Tech.
Thymidylate Synthase (TS) Assay
pH
7.4±n/a
Temperature
303.15±n/a K
IC50
>31000±n/a nM
Citation
 Gangjee, AJain, HDPhan, JLin, XSong, XMcGuire, JJKisliuk, RL Dual inhibitors of thymidylate synthase and dihydrofolate reductase as antitumor agents: design, synthesis, and biological evaluation of classical and nonclassical pyrrolo[2,3-d]pyrimidine antifolates(1). J Med Chem 49:1055-65 (2006) [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:
BDBM18809
Synonyms:
2-amino-5-[(4-chlorophenyl)sulfanyl]-6-ethyl-3H,4H,7H-pyrrolo[2,3-d]pyrimidin-4-one | Pyrrolo[2,3-d]pyrimidine analogue, 8
Type:
Small organic molecule
Emp. Form.:
C14H13ClN4OS
Mol. Mass.:
320.797
SMILES:
CCc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc(Cl)cc1
Structure:
Search PDB for entries with ligand similarity:
Substrate
Name:
BDBM18754
Synonyms:
(2S)-2-[(4-{11-amino-13-oxo-2,4,8,10,12-pentaazatricyclo[7.4.0.0^{2,6}]trideca-1(9),11-dien-4-yl}phenyl)formamido]pentanedioate | 5,10-Methylene-THF | 5,10-Methylenetetrahydrofolate
Type:
Small organic molecule
Emp. Form.:
C20H21N7O6
Mol. Mass.:
455.4251
SMILES:
Nc1nc2NCC3CN(CN3c2c(=O)[nH]1)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O
Structure:
Search PDB for entries with ligand similarity: