Reaction Details Report a problem with these data
Target
Thymidylate synthase
Ligand
BDBM50005333
Substrate
n/a
Meas. Tech.
ChEBML_208947
Ki
8500±n/a nM
Citation
 Reich, SH; Fuhry, MA; Nguyen, D; Pino, MJ; Welsh, KM; Webber, S; Janson, CA; Jordan, SR; Matthews, DA; Smith, WW Design and synthesis of novel 6,7-imidazotetrahydroquinoline inhibitors of thymidylate synthase using iterative protein crystal structure analysis. J Med Chem 35:847-58 (1992) [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:
BDBM50005333
Synonyms:
CHEMBL169726 | [5-(4-Benzenesulfonyl-benzyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-g]quinolin-2-yl]-methyl-amine
Type:
Small organic molecule
Emp. Form.:
C24H24N4O2S
Mol. Mass.:
432.538
SMILES:
CNc1nc2cc3CCCN(Cc4ccc(cc4)S(=O)(=O)c4ccccc4)c3cc2[nH]1
Structure:
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