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Target
Thymidylate synthase
Ligand
BDBM50040861
Substrate
n/a
Meas. Tech.
ChEMBL_763105 (CHEMBL1819660)
IC50
23±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:
BDBM50040861
Synonyms:
(S)-2-(5-(((1,2-DIHYDRO-3-METHYL-1-OXOBENZO(F)QUINAZOLIN-9-YL)METHYL)AMINO)1-OXO-2-ISOINDOLINYL)GLUTARIC ACID | (S)-2-{5-[(3-Methyl-1-oxo-1,2-dihydro-benzo[f]quinazolin-9-ylmethyl)-amino]-1-oxo-1,3-dihydro-isoindol-2-yl}-pentanedioic acid | CHEMBL169896 | S)-2-(5(((1,2-DIHYDRO-3-METHYL-1-OXOBENZO(F)QUINAZOLIN-9-YL)METHYL)AMINO)1-OXO-2-ISOINDOLINYL)GLUTARIC ACID | TCMDC-131928
Type:
Small organic molecule
Emp. Form.:
C27H24N4O6
Mol. Mass.:
500.5027
SMILES:
Cc1nc2ccc3ccc(CNc4ccc5C(=O)N(Cc5c4)[C@@H](CCC(O)=O)C(O)=O)cc3c2c(=O)[nH]1
Structure:
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