Reaction Details Report a problem with these data
Target
Thymidylate synthase
Ligand
BDBM18770
Substrate
n/a
Meas. Tech.
Inhibition Assay
pH
7±0
Temperature
293.15±0 K
Ki
>2.45e+5±n/a nM
Citation
 Ferrari, S; Costi, PM; Wade, RC Inhibitor specificity via protein dynamics: insights from the design of antibacterial agents targeted against thymidylate synthase. Chem Biol 10:1183-93 (2003) [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:
BDBM18770
Synonyms:
1,8-naphthalein derivative, 18 | 8-chloro-4,4-bis(3-fluoro-4-hydroxyphenyl)-3-oxatricyclo[7.3.1.0^{5,13}]trideca-1(12),5,7,9(13),10-pentaen-2-one | Phenolnaphthalein derivative, 3
Type:
Small organic molecule
Emp. Form.:
C24H13ClF2O4
Mol. Mass.:
438.807
SMILES:
Oc1ccc(cc1F)C1(OC(=O)c2cccc3c(Cl)ccc1c23)c1ccc(O)c(F)c1
Structure:
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