Reaction Details  Report a problem with these data
Target
Thymidylate synthase
Ligand
BDBM50030819
Substrate
n/a
Meas. Tech.
ChEMBL_608250 (CHEMBL1073053)
pH
7.4±n/a
IC50
>200000±n/a nM
Comments
extracted
Citation
 Gangjee, A; Jain, HD; Phan, J; Guo, X; Queener, SF; Kisliuk, RL 2,4-Diamino-5-methyl-6-substituted arylthio-furo[2,3-d]pyrimidines as novel classical and nonclassical antifolates as potential dual thymidylate synthase and dihydrofolate reductase inhibitors. Bioorg Med Chem 18:953-61 (2010) [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:
BDBM50030819
Synonyms:
(S)-2-(4-(2-(2,4-diaminofuro[2,3-d]pyrimidin-5-yl)ethyl)benzamido)pentanedioic acid | (S)-2-{4-[2-(2,4-Diamino-furo[2,3-d]pyrimidin-5-yl)-ethyl]-benzoylamino}-pentanedioic acid | (S)-2-{4-[3-(2,4-Diamino-furo[2,3-d]pyrimidin-5-yl)-propyl]-benzoylamino}-pentanedioic acid | 2-{4-[2-(2,4-Diamino-furo[2,3-d]pyrimidin-5-yl)-ethyl]-benzoylamino}-pentanedioic acid | CHEMBL323565 | N-[4-[2-(2,4-diaminofuro[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]-L-glutamic acid
Type:
Small organic molecule
Emp. Form.:
C20H21N5O6
Mol. Mass.:
427.4106
SMILES:
Nc1nc(N)c2c(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)coc2n1
Structure:
Search PDB for entries with ligand similarity: