Reaction Details Report a problem with these data
Target
Thymidylate synthase
Ligand
BDBM50005190
Substrate
n/a
Meas. Tech.
ChEMBL_209651 (CHEMBL811592)
Ki
1600±n/a nM
Citation
 Greer, J; Erickson, JW; Baldwin, JJ; Varney, MD Application of the three-dimensional structures of protein target molecules in structure-based drug design. J Med Chem 37:1035-54 (1994) [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:
BDBM50005190
Synonyms:
6-{Ethyl-[4-(piperazine-1-sulfonyl)-benzyl]-amino}-1-methyl-1H-benzo[cd]indol-2-one; 2HCl | 6-{Ethyl-[4-(piperazine-1-sulfonyl)-benzyl]-amino}-1H-benzo[cd]indol-2-one | CHEMBL9728
Type:
Small organic molecule
Emp. Form.:
C24H26N4O3S
Mol. Mass.:
450.553
SMILES:
CCN(Cc1ccc(cc1)S(=O)(=O)N1CCNCC1)c1ccc2NC(=O)c3cccc1c23
Structure:
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