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Target
Thymidylate synthase
Ligand
BDBM50022234
Substrate
n/a
Meas. Tech.
ChEBML_209113
IC50
14±n/a nM
Citation
 Nair, MG; Nanavati, NT; Nair, IG; Kisliuk, RL; Gaumont, Y; Hsiao, MC; Kalman, TI Folate analogues. 26. Syntheses and antifolate activity of 10-substituted derivatives of 5,8-dideazafolic acid and of the poly-gamma-glutamyl metabolites of N10-propargyl-5,8-dideazafolic acid (PDDF). J Med Chem 29:1754-60 (1986) [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:
BDBM50022234
Synonyms:
4-[4-(4-{4-[(2-Amino-4-hydroxy-quinazolin-6-ylmethyl)-ethynyl-amino]-benzoylamino}-4-carboxy-butyrylamino)-4-carboxy-butyrylamino]-4-carboxy-butyric acid anion
Type:
Small organic molecule
Emp. Form.:
C33H34N7O12
Mol. Mass.:
720.6633
SMILES:
Nc1nc2ccc(CN(C#C)c3ccc(cc3)C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC([O-])=O)C(O)=O)C(O)=O)C(O)=O)cc2c(=O)[nH]1
Structure:
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