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Target
Thymidylate synthase
Ligand
BDBM18796
Substrate
n/a
Meas. Tech.
ChEMBL_763105 (CHEMBL1819660)
IC50
76000±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:
BDBM18796
Synonyms:
(2S)-2-{[4-(2-{2-amino-4-oxo-1H,4H,7H-pyrrolo[2,3-d]pyrimidin-5-yl}ethyl)phenyl]formamido}pentanedioic acid | LY231514 | Pemetrexed
Type:
Small organic molecule
Emp. Form.:
C20H21N5O6
Mol. Mass.:
427.4106
SMILES:
Nc1nc2[nH]cc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2c(=O)[nH]1 |r|
Structure:
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