Reaction Details  Report a problem with these data
Target
Thymidylate synthase
Ligand
BDBM50022283
Substrate
n/a
Meas. Tech.
ChEBML_209111
IC50
320000±n/a nM
Citation
 Ghazala, M; Nair, MG; Toghiyani, TR; Kisliuk, RL; Gaumont, Y; Kalman, TI Folate analogues. 25. Synthesis and biological evaluation of N10-propargylfolic acid and its reduced derivatives. J Med Chem 29:1263-9 (1987) [PubMed]
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:
BDBM50022283
Synonyms:
2-{4-[(2-Amino-4-hydroxy-5,6,7,8-tetrahydro-pteridin-6-ylmethyl)-prop-2-ynyl-amino]-benzoylamino}-pentanedioic acid | CHEMBL23784
Type:
Small organic molecule
Emp. Form.:
C22H25N7O6
Mol. Mass.:
483.4772
SMILES:
Nc1nc2NCC(CN(CC#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)Nc2c(=O)[nH]1
Structure:
Search PDB for entries with ligand similarity: