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Target
Thymidylate synthase
Ligand
BDBM50014492
Substrate
n/a
Meas. Tech.
ChEMBL_628669 (CHEMBL1106435)
IC50
339±n/a nM
Citation
 Srivastava, V; Gupta, SP; Siddiqi, MI; Mishra, 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:
BDBM50014492
Synonyms:
(S)-2-(4-((2-fluoroethyl)((2-(fluoromethyl)-4-oxo-3,4-dihydroquinazolin-6-yl)methyl)amino)benzamido)pentanedioic acid | 2-{4-[(2-Fluoro-ethyl)-(2-fluoromethyl-4-oxo-3,4-dihydro-quinazolin-6-ylmethyl)-amino]-benzoylamino}-pentanedioic acid | CHEMBL102469
Type:
Small organic molecule
Emp. Form.:
C24H24F2N4O6
Mol. Mass.:
502.4674
SMILES:
OC(=O)CC[C@H](NC(=O)c1ccc(cc1)N(CCF)Cc1ccc2nc(CF)[nH]c(=O)c2c1)C(O)=O
Structure:
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