Reaction Details Report a problem with these data
Target
Thymidylate synthase
Ligand
BDBM50056520
Substrate
n/a
Meas. Tech.
ChEMBL_209646 (CHEMBL811587)
Ki
26.0±n/a nM
Citation
 Jones, TR; Webber, SE; Varney, MD; Reddy, MR; Lewis, KK; Kathardekar, V; Mazdiyasni, H; Deal, J; Nguyen, D; Welsh, KM; Webber, S; Johnston, A; Matthews, DA; Smith, WW; Janson, CA; Bacquet, RJ; Howland, EF; Booth, CL; Herrmann, SM; Ward, RW; White, J; Bartlett, CA; Morse, CA Structure-based design of substituted diphenyl sulfones and sulfoxides as lipophilic inhibitors of thymidylate synthase. J Med Chem 40:677-83 (1997) [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:
BDBM50056520
Synonyms:
2-Methyl-6-({prop-2-ynyl-[4-(toluene-2-sulfonyl)-phenyl]-amino}-methyl)-3H-quinazolin-4-one | CHEMBL159364
Type:
Small organic molecule
Emp. Form.:
C26H23N3O3S
Mol. Mass.:
457.544
SMILES:
Cc1nc2ccc(CN(CC#C)c3ccc(cc3)S(=O)(=O)c3ccccc3C)cc2c(=O)[nH]1
Structure:
Search PDB for entries with ligand similarity: