Reaction Details Report a problem with these data
Target
Thymidylate synthase
Ligand
BDBM36713
Substrate
n/a
Meas. Tech.
Enzyme Assay
pH
7.4±0
Temperature
293.15±0 K
IC50
8.6e+4±n/a nM
Citation
 Tondi, D; Slomczynska, U; Costi, MP; Watterson, DM; Ghelli, S; Shoichet, BK Structure-based discovery and in-parallel optimization of novel competitive inhibitors of thymidylate synthase. Chem Biol 6:319-31 (1999) [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:
BDBM36713
Synonyms:
Dansyltyrosine deriviative 32B
Type:
Small organic molecule
Emp. Form.:
C31H36N2O8S2
Mol. Mass.:
628.756
SMILES:
[H][C@]12CCC(CS(=O)(=O)N[C@@H](Cc3ccc(OS(=O)(=O)c4cccc5c(cccc45)N(C)C)cc3)C(O)=O)(C(=O)C1)C2(C)C |r|
Structure:
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