Reaction Details Report a problem with these data
Target
Thymidylate synthase
Ligand
BDBM50091147
Substrate
n/a
Meas. Tech.
ChEMBL_209620 (CHEMBL878873)
IC50
>360000±n/a nM
Citation
 Gangjee, A; Zeng, Y; McGuire, JJ; Kisliuk, RL Effect of C9-methyl substitution and C8-C9 conformational restriction on antifolate and antitumor activity of classical 5-substituted 2,4-diaminofuro[2,3-d]pyrimidines. J Med Chem 43:3125-33 (2000) [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:
BDBM50091147
Synonyms:
2-{4-[2-(2,4-Diamino-furo[2,3-d]pyrimidin-5-yl)-1-methyl-ethyl]-benzoylamino}-pentanedioic acid | CHEMBL430872
Type:
Small organic molecule
Emp. Form.:
C21H23N5O6
Mol. Mass.:
441.4372
SMILES:
CC(Cc1coc2nc(N)nc(N)c12)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Structure:
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