Target
Thymidylate synthase
Ligand
BDBM50078072
Substrate
n/a
Meas. Tech.
ChEMBL_209478 (CHEMBL809257)
IC50
42±n/a nM
Citation
 Gangjee, AMavandadi, FKisliuk, RLQueener, SF Synthesis of classical and a nonclassical 2-amino-4-oxo-6-methyl-5-substituted pyrrolo[2,3-d]pyrimidine antifolate inhibitors of thymidylate synthase. J Med Chem 42:2272-9 (1999) [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:
BDBM50078072
Synonyms:
(S)-4-(4-(2-amino-6-methyl-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-ylthio)benzamido)-5-oxopentanoic acid | 2-[4-(2-Amino-6-methyl-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-ylsulfanyl)-benzoylamino]-pentanedioic acid | CHEMBL306149
Type:
Small organic molecule
Emp. Form.:
C19H19N5O6S
Mol. Mass.:
445.449
SMILES:
Cc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Structure:
Search PDB for entries with ligand similarity: