Target
Thymidylate synthase
Ligand
BDBM50014516
Substrate
n/a
Meas. Tech.
ChEMBL_628669 (CHEMBL1106435)
IC50
76±n/a nM
Citation
 Srivastava, VGupta, SPSiddiqi, MIMishra, BN 3D-QSAR studies on quinazoline antifolate thymidylate synthase inhibitors by CoMFA and CoMSIA models. Eur J Med Chem 45:1560-71 (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:
BDBM50014516
Synonyms:
(S)-2-(4-(allyl((2-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)methyl)amino)-2-fluorobenzamido)pentanedioic acid | 2-{4-[Allyl-(2-methyl-4-oxo-3,4-dihydro-quinazolin-6-ylmethyl)-amino]-2-fluoro-benzoylamino}-pentanedioic acid | CHEMBL320108
Type:
Small organic molecule
Emp. Form.:
C25H25FN4O6
Mol. Mass.:
496.4876
SMILES:
Cc1nc2ccc(CN(CC=C)c3ccc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(F)c3)cc2c(=O)[nH]1
Structure:
Search PDB for entries with ligand similarity: