Reaction Details Report a problem with these data
Target
Thymidylate synthase
Ligand
BDBM50035005
Substrate
n/a
Meas. Tech.
ChEMBL_209776 (CHEMBL815566)
Ki
25±n/a nM
Citation
 Varney, MD; Palmer, CL; Deal, JG; Webber, S; Welsh, KM; Bartlett, CA; Morse, CA; Smith, WW; Janson, CA Synthesis and biological evaluation of novel 2,6-diaminobenz[cd]indole inhibitors of thymidylate synthase using the protein structure as a guide. J Med Chem 38:1892-903 (1995) [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:
BDBM50035005
Synonyms:
CHEMBL56611 | N*6*-(2-Ethyl-pyridin-4-ylmethyl)-N*6*-methyl-benzo[cd]indole-2,6-diamine
Type:
Small organic molecule
Emp. Form.:
C20H20N4
Mol. Mass.:
316.3996
SMILES:
CCc1cc(CN(C)c2ccc3N=C(N)c4cccc2c34)ccn1 |t:12|
Structure:
Search PDB for entries with ligand similarity: