Reaction Details Report a problem with these data
Target
Thymidylate synthase
Ligand
BDBM50231341
Substrate
n/a
Meas. Tech.
ChEMBL_209653 (CHEMBL811593)
Ki
16400±n/a nM
Citation
 Pendergast, W; Dickerson, SH; Johnson, JV; Dev, IK; Ferone, R; Duch, DS; Smith, GK Benzoquinazoline inhibitors of thymidylate synthase: enzyme inhibitory activity and cytotoxicity of some sulfonamidobenzoylglutamate and related derivatives. J Med Chem 36:3464-71 (1993) [PubMed]  Article 
Target
Name:
Thymidylate synthase
Synonyms:
TS | TSase | TYMS | TYSY_HUMAN | Thymidylate synthase (TS) | Thymidylate synthase/GAR transformylase/AICAR transformylase
Type:
Enzyme
Mol. Mass.:
35718.07
Organism:
Homo sapiens (Human)
Description:
n/a
Residue:
313
Sequence:
MPVAGSELPRRPLPPAAQERDAEPRPPHGELQYLGQIQHILRCGVRKDDRTGTGTLSVFGMQARYSLRDEFPLLTTKRVFWKGVLEELLWFIKGSTNAKELSSKGVKIWDANGSRDFLDSLGFSTREEGDLGPVYGFQWRHFGAEYRDMESDYSGQGVDQLQRVIDTIKTNPDDRRIIMCAWNPRDLPLMALPPCHALCQFYVVNSELSCQLYQRSGDMGLGVPFNIASYALLTYMIAHITGLKPGDFIHTLGDAHIYLNHIEPLKIQLQREPRPFPKLRILRKVEKIDDFKAEDFQIEGYNPHPTIKMEMAV
  
Inhibitor
Name:
BDBM50231341
Synonyms:
CHEMBL116508
Type:
Small organic molecule
Emp. Form.:
C24H20BrN5O8S
Mol. Mass.:
618.413
SMILES:
[H][C@@](CCC(O)=O)(NC(=O)c1ccc(NS(=O)(=O)c2cc3ccc4nc(N)nc(O)c4c3cc2Br)cc1)C(O)=O
Structure:
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