Reaction Details Report a problem with these data
Target
Thymidylate synthase
Ligand
BDBM50005183
Substrate
n/a
Meas. Tech.
ChEBML_209778
Ki
840.0±n/a nM
Citation
 Appelt, K; Bacquet, RJ; Bartlett, CA; Booth, CL; Freer, ST; Fuhry, MA; Gehring, MR; Herrmann, SM; Howland, EF; Janson, CA Design of enzyme inhibitors using iterative protein crystallographic analysis. J Med Chem 34:1925-34 (1991) [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:
BDBM50005183
Synonyms:
1-Methyl-6-{methyl-[4-(piperazine-1-sulfonyl)-benzyl]-amino}-1H-benzo[cd]indol-2-one; maleate | 6-{Methyl-[4-(piperazine-1-sulfonyl)-benzyl]-amino}-1H-benzo[cd]indol-2-one | CHEMBL57002
Type:
Small organic molecule
Emp. Form.:
C23H24N4O3S
Mol. Mass.:
436.527
SMILES:
CN(Cc1ccc(cc1)S(=O)(=O)N1CCNCC1)c1ccc2NC(=O)c3cccc1c23
Structure:
Search PDB for entries with ligand similarity: