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Target
Thymidylate synthase
Ligand
BDBM50350769
Substrate
n/a
Meas. Tech.
ChEMBL_763105 (CHEMBL1819660)
IC50
850±n/a nM
Citation
 Zhang, X; Zhou, X; Kisliuk, RL; Piraino, J; Cody, V; Gangjee, A Design, synthesis, biological evaluation and X-ray crystal structure of novel classical 6,5,6-tricyclic benzo[4,5]thieno[2,3-d]pyrimidines as dual thymidylate synthase and dihydrofolate reductase inhibitors. Bioorg Med Chem 19:3585-94 (2011) [PubMed]  Article 
Target
Name:
Thymidylate synthase
Synonyms:
Thymidylate synthase (EC 2.1.1.45) (TS) (TSase)
Type:
PROTEIN
Mol. Mass.:
41804.73
Organism:
Escherichia coli
Description:
ChEMBL_763105
Residue:
367
Sequence:
MSLLLNREHTNGQVTNASYAKVIETVLKSGVQADDRTGTGTLSTCYVPSYYMLTGGTVPLISGKAVNLKPLLVELEWYLKGTGNIQFLKDNGVKIWDAWADENGDLGPVYGKQWRRWEDTRIVSHSEYLSKIATFRERGYKVEGYLGISEDRVVLSREIDQLQRIVDTLRTNPTDRRIMLNAWNVGELEDMKLPPCHFVFSLWSRELDFETRLTMATDIGLQHSRLGYESIYTKMLYDLEMDGSVTEAELDELGIPKRILNSCLVQRSVDTFVGMPFNIAGYGILTHFLAKITGHMAGAFVHFGFDVHLYNNHMEGVCELMKRQAPEHSDPVVIFPHEWSELDDFKWDEVLILGYDPLPWIKVPVAV
  
Inhibitor
Name:
BDBM50350769
Synonyms:
CHEMBL1818549
Type:
Small organic molecule
Emp. Form.:
C25H22N4O6S
Mol. Mass.:
506.53
SMILES:
Cc1nc2sc3cccc(CNc4ccc5C(=O)N(Cc5c4)[C@@H](CCC(O)=O)C(O)=O)c3c2c(=O)[nH]1 |r|
Structure:
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