Reaction Details Report a problem with these data
Target
Thymidylate synthase
Ligand
BDBM50171511
Substrate
n/a
Meas. Tech.
ChEMBL_305845 (CHEMBL829586)
pH
7.4±n/a
IC50
>100000±n/a nM
Comments
extracted
Citation
 Gangjee, A; Zeng, Y; McGuire, JJ; Kisliuk, RL Synthesis of classical, four-carbon bridged 5-substituted furo[2,3-d]pyrimidine and 6-substituted pyrrolo[2,3-d]pyrimidine analogues as antifolates. J Med Chem 48:5329-36 (2005) [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:
BDBM50171511
Synonyms:
(S)-2-(4-(4-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)butyl)benzamido)pentanedioic acid | (S)-2-{4-[4-(2-Amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)-butyl]-benzoylamino}-pentanedioic acid | CHEMBL365307 | N-{4-[4-(2-Amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)butyl]benzoyl}-L-glutamic Acid
Type:
Small organic molecule
Emp. Form.:
C22H25N5O6
Mol. Mass.:
455.4638
SMILES:
Nc1nc2[nH]c(CCCCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r|
Structure:
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