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Target
Thymidylate synthase
Ligand
BDBM18797
Substrate
BDBM18754
Meas. Tech.
Thymidylate Synthase (TS) Assay
IC50
270±n/a nM
Citation
 Gangjee, A; Jain, HD; Phan, J; Lin, X; Song, X; McGuire, JJ; Kisliuk, RL Dual inhibitors of thymidylate synthase and dihydrofolate reductase as antitumor agents: design, synthesis, and biological evaluation of classical and nonclassical pyrrolo[2,3-d]pyrimidine antifolates(1). J Med Chem 49:1055-65 (2006) [PubMed]  Article 
Target
Name:
Thymidylate synthase
Synonyms:
TS | TSase | TYSY_ECOLI | Thymidylate Synthase (TS) | thyA
Type:
Enzyme
Mol. Mass.:
30475.81
Organism:
Escherichia coli
Description:
n/a
Residue:
264
Sequence:
MKQYLELMQKVLDEGTQKNDRTGTGTLSIFGHQMRFNLQDGFPLVTTKRCHLRSIIHELLWFLQGDTNIAYLHENNVTIWDEWADENGDLGPVYGKQWRAWPTPDGRHIDQITTVLNQLKNDPDSRRIIVSAWNVGELDKMALAPCHAFFQFYVADGKLSCQLYQRSCDVFLGLPFNIASYALLVHMMAQQCDLEVGDFVWTGGDTHLYSNHMDQTHLQLSREPRPLPKLIIKRKPESIFDYRFEDFEIEGYDPHPGIKAPVAI
  
Inhibitor
Name:
BDBM18797
Synonyms:
(2S)-2-{[4-({2-amino-6-methyl-4-oxo-3H,4H,7H-pyrrolo[2,3-d]pyrimidin-5-yl}sulfanyl)phenyl]formamido}pentanedioic acid | CHEMBL225180 | Pyrrolo[2,3-d]pyrimidine analogue, 1
Type:
Small organic molecule
Emp. Form.:
C19H19N5O6S
Mol. Mass.:
445.449
SMILES:
Cc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r|
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:
Search PDB for entries with ligand similarity: