Target
Thymidylate synthase
Ligand
BDBM50022238
Substrate
n/a
Meas. Tech.
ChEMBL_1358293 (CHEMBL3284710)
Ki
0.001±n/a nM
Kd
0.001±n/a nM
Comments
0.000000 20220115
Citation
 Wataya, YSanti, DVHansch, C Inhibition of Lactobacillus casei thymidylate synthetase by 5-substituted 2'-deoxyuridylates. Preliminary quantitative structure-activity relationship. J Med Chem 20:1469-73 (1977) [PubMed]  Article 
Target
Name:
Thymidylate synthase
Synonyms:
TSase | TYSY_LACCA | Thymidylate Synthase (TS) | Thymidylate synthase | thyA
Type:
Enzyme
Mol. Mass.:
36576.54
Organism:
Lactobacillus casei
Description:
n/a
Residue:
316
Sequence:
MLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIWDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRRLIVSAWNPEDVPTMALPPCHTLYQFYVNDGKLSLQLYQRSADIFLGVPFNIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAV
  
Inhibitor
Name:
BDBM50022238
Synonyms:
(R)-5-Fluoro-1-((4S,5R)-4-hydroxy-5-methylphosphate-tetrahydro-furan-2-yl)-1H-pyrimidine-2,4-dione | 5-FLUORO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE | 5-Fluoro-2-Deoxyuridine Monophosphate (Fdump) | CHEMBL886 | Phosphoric acid mono-[(2R,3S,5R)-5-(5-fluoro-2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl)-3-hydroxy-tetrahydro-furan-2-ylmethyl] ester | Phosphoric acid mono-[5-(5-fluoro-2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl)-3-hydroxy-tetrahydro-furan-2-ylmethyl] ester
Type:
Small organic molecule
Emp. Form.:
C9H12FN2O8P
Mol. Mass.:
326.1723
SMILES:
O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)n1cc(F)c(=O)[nH]c1=O
Structure:
Search PDB for entries with ligand similarity: