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Target
Thymidylate synthase
Ligand
BDBM50014488
Substrate
n/a
Meas. Tech.
ChEMBL_628669 (CHEMBL1106435)
IC50
479±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:
BDBM50014488
Synonyms:
(S)-2-(4-(((2-(acetamidomethyl)-4-oxo-3,4-dihydroquinazolin-6-yl)methyl)(prop-2-ynyl)amino)benzamido)pentanedioic acid | 2-(4-{[2-(Acetylamino-methyl)-4-oxo-3,4-dihydro-quinazolin-6-ylmethyl]-prop-2-ynyl-amino}-benzoylamino)-pentanedioic acid | CHEMBL105726
Type:
Small organic molecule
Emp. Form.:
C27H27N5O7
Mol. Mass.:
533.5326
SMILES:
CC(=O)NCc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Structure:
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