Reaction Details Report a problem with these data
Target
Thymidylate synthase
Ligand
BDBM50158423
Substrate
n/a
Meas. Tech.
ChEMBL_430413 (CHEMBL916822)
IC50
5100±n/a nM
Citation
 Gangjee, A; Jain, HD; McGuire, JJ; Kisliuk, RL Benzoyl ring halogenated classical 2-amino-6-methyl-3,4-dihydro-4-oxo-5-substituted thiobenzoyl-7H-pyrrolo[2,3-d]pyrimidine antifolates as inhibitors of thymidylate synthase and as antitumor agents. J Med Chem 47:6730-9 (2004) [PubMed]  Article 
Target
Name:
Thymidylate synthase
Synonyms:
TS | TSase | Thymidylate Synthase (TS) | Thymidylate synthase | thyA
Type:
n/a
Mol. Mass.:
30487.86
Organism:
Escherichia coli
Description:
n/a
Residue:
264
Sequence:
MKQYLELMQKVLDEGTQKNDRTGTGTLSIFGHQMRFNLQDGFPLVTTKRCHLRSIIHELLWFLQGDTNIAYLHENNVTIWDEWADENGDLGPVYGKQWRAWPTPDGRHIDQITTVLNQLKNDPDSRRIIVSAWNVGELDKMALAPCHAFFQFYVADGKLSCQLYQRSCDVFLGLPFNIASYALLVHMMAQQCDLEVGDFVWIGGDTHLYSNHMDQTHLQLSREPRPLPKLIIKRKPESIFDYRFEDFEIEGYDPHPGIKAPVAI
  
Inhibitor
Name:
BDBM50158423
Synonyms:
CHEMBL224868 | N-[4-[(2-amino-6-mtehyl-3,4-dihydro-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl)thio]-2'chlorobenzoyl]-L-glutamic acid
Type:
Small organic molecule
Emp. Form.:
C19H18ClN5O6S
Mol. Mass.:
479.894
SMILES:
Cc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(Cl)c1 |r|
Structure:
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