Reaction Details Report a problem with these data
Target
Thymidylate synthase
Ligand
BDBM50005327
Substrate
n/a
Meas. Tech.
ChEBML_209652
Ki
51±n/a nM
Citation
 Reich, SH; Fuhry, MA; Nguyen, D; Pino, MJ; Welsh, KM; Webber, S; Janson, CA; Jordan, SR; Matthews, DA; Smith, WW Design and synthesis of novel 6,7-imidazotetrahydroquinoline inhibitors of thymidylate synthase using iterative protein crystal structure analysis. J Med Chem 35:847-58 (1992) [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:
BDBM50005327
Synonyms:
5-[4-(4-Methoxy-benzenesulfonyl)-benzyl]-1-methyl-5,6,7,8-tetrahydro-1H-imidazo[4,5-g]quinolin-2-ylamine | CHEMBL171057
Type:
Small organic molecule
Emp. Form.:
C25H26N4O3S
Mol. Mass.:
462.564
SMILES:
COc1ccc(cc1)S(=O)(=O)c1ccc(CN2CCCc3cc4n(C)c(N)nc4cc23)cc1
Structure:
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