Reaction Details |
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Target | Thymidylate synthase |
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Ligand | BDBM50014501 |
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Substrate/Competitor | n/a |
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Meas. Tech. | ChEMBL_628669 (CHEMBL1106435) |
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IC50 | 43±n/a nM |
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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 Chem45:1560-71 (2010) [PubMed] Article |
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More Info.: | Get all data from this article, Assay Method |
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Thymidylate synthase |
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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: | MPVAGSELPRRPLPPAAQERDAEPRPPHGELQYLGQIQHILRCGVRKDDRTGTGTLSVFG
MQARYSLRDEFPLLTTKRVFWKGVLEELLWFIKGSTNAKELSSKGVKIWDANGSRDFLDS
LGFSTREEGDLGPVYGFQWRHFGAEYRDMESDYSGQGVDQLQRVIDTIKTNPDDRRIIMC
AWNPRDLPLMALPPCHALCQFYVVNSELSCQLYQRSGDMGLGVPFNIASYALLTYMIAHI
TGLKPGDFIHTLGDAHIYLNHIEPLKIQLQREPRPFPKLRILRKVEKIDDFKAEDFQIEG
YNPHPTIKMEMAV
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BDBM50014501 |
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n/a |
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Name | BDBM50014501 |
Synonyms: | (S)-2-(2-fluoro-4-((2-fluoroethyl)((2-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)methyl)amino)benzamido)pentanedioic acid | 2-{2-Fluoro-4-[(2-fluoro-ethyl)-(2-methyl-4-oxo-3,4-dihydro-quinazolin-6-ylmethyl)-amino]-benzoylamino}-pentanedioic acid | CHEMBL104358 |
Type | Small organic molecule |
Emp. Form. | C24H24F2N4O6 |
Mol. Mass. | 502.4674 |
SMILES | Cc1nc2ccc(CN(CCF)c3ccc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(F)c3)cc2c(=O)[nH]1 |
Structure |
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