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Target
Thymidylate synthase
Ligand
BDBM18807
Substrate
BDBM18754
Meas. Tech.
Thymidylate Synthase (TS) Assay
pH
7.4±n/a
Temperature
303.15±n/a K
IC50
130±n/a nM
Citation
 Gangjee, A; Li, W; Yang, J; Kisliuk, RL Design, synthesis, and biological evaluation of classical and nonclassical 2-amino-4-oxo-5-substituted-6-methylpyrrolo[3,2-d]pyrimidines as dual thymidylate synthase and dihydrofolate reductase inhibitors. J Med Chem 51:68-76 (2008) [PubMed]  Article 
Target
Name:
Thymidylate synthase
Synonyms:
TS | TSase | TYMS | TYSY_HUMAN | Thymidylate synthase (TS) | Thymidylate synthase/GAR transformylase/AICAR transformylase
Type:
Enzyme
Mol. Mass.:
35718.07
Organism:
Homo sapiens (Human)
Description:
n/a
Residue:
313
Sequence:
MPVAGSELPRRPLPPAAQERDAEPRPPHGELQYLGQIQHILRCGVRKDDRTGTGTLSVFGMQARYSLRDEFPLLTTKRVFWKGVLEELLWFIKGSTNAKELSSKGVKIWDANGSRDFLDSLGFSTREEGDLGPVYGFQWRHFGAEYRDMESDYSGQGVDQLQRVIDTIKTNPDDRRIIMCAWNPRDLPLMALPPCHALCQFYVVNSELSCQLYQRSGDMGLGVPFNIASYALLTYMIAHITGLKPGDFIHTLGDAHIYLNHIEPLKIQLQREPRPFPKLRILRKVEKIDDFKAEDFQIEGYNPHPTIKMEMAV
  
Inhibitor
Name:
BDBM18807
Synonyms:
2-amino-6-methyl-5-[(4-nitrophenyl)sulfanyl]-3H,4H,7H-pyrrolo[2,3-d]pyrimidin-4-one | CHEMBL400364 | Pyrrolo[2,3-d]pyrimidine analogue, 2
Type:
Small organic molecule
Emp. Form.:
C13H11N5O3S
Mol. Mass.:
317.323
SMILES:
Cc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc(cc1)[N+]([O-])=O
Structure:
Search PDB for entries with ligand similarity:
Substrate
Name:
BDBM18754
Synonyms:
(2S)-2-[(4-{11-amino-13-oxo-2,4,8,10,12-pentaazatricyclo[7.4.0.0^{2,6}]trideca-1(9),11-dien-4-yl}phenyl)formamido]pentanedioate | 5,10-Methylene-THF | 5,10-Methylenetetrahydrofolate
Type:
Small organic molecule
Emp. Form.:
C20H21N7O6
Mol. Mass.:
455.4251
SMILES:
Nc1nc2NCC3CN(CN3c2c(=O)[nH]1)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O
Structure:
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