Reaction Details Report a problem with these data
Target
Thymidylate synthase
Ligand
BDBM36689
Substrate
n/a
Meas. Tech.
Enzyme Assay
pH
7.4±0
Temperature
293.15±0 K
IC50
6.8e+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:
BDBM36689
Synonyms:
Dansyltyrosine deriviative 6B
Type:
Small organic molecule
Emp. Form.:
C30H28F3N4O7S3
Mol. Mass.:
709.756
SMILES:
CN(C)c1cccc2c(cccc12)S(=O)(=O)Oc1ccc(C[C@H](NS(=O)(=O)c2ccc(s2)-c2cc([n+](C)[nH]2)C(F)(F)F)C(O)=O)cc1 |r|
Structure:
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