Ki Summary new BindingDB logo
myBDB logout
Reaction Details
Report a problem with these data
TargetThymidylate synthase
LigandBDBM50006906
Substrate/Competitorn/a
Meas. Tech.ChEMBL_210160
IC50 2.4±n/a nM
Citation Jones TRThornton TJFlinn AJackman ALNewell DRCalvert AH Quinazoline antifolates inhibiting thymidylate synthase: 2-desamino derivatives with enhanced solubility and potency. J Med Chem 32:847-52 (1989) [PubMed]
More Info.:Get all data from this article,  Assay Method
 
Thymidylate synthase
Name:Thymidylate synthase
Synonyms:TSase | Thymidylate synthase
Type:Enzyme
Mol. Mass.:36576.54
Organism:Lactobacillus casei
Description:n/a
Residue:316
Sequence:
MLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSE
LLWFLHGDTNIRFLLQHRNHIWDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHE
EMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRRL
IVSAWNPEDVPTMALPPCHTLYQFYVNDGKLSLQLYQRSADIFLGVPFNIASYALLTHLV
AHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIK
LLNYDPYPAIKAPVAV
Blast this sequence in BindingDB or PDB
  Blast E-value cutoff:
BDBM50006906
n/a
NameBDBM50006906
Synonyms:2-{4-[(2-Amino-4-hydroxy-quinazolin-6-ylmethyl)-amino]-benzoylamino}-pentanedioic acid | 2-{4-[(2-Amino-4-hydroxy-quinazolin-6-ylmethyl)-methyl-amino]-benzoylamino}-pentanedioic acid 5-ethyl ester | 2-{4-[(2-Amino-4-oxo-3,4-dihydro-quinazolin-6-ylmethyl)-amino]-benzoylamino}-pentanedioic acid | CHEMBL23977
TypeSmall organic molecule
Emp. Form.C21H21N5O6
Mol. Mass.439.4213
SMILESNc1nc2ccc(CNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Structure
Search PDB for entries with ligand similarity:Similarity to this molecule at least: