Reaction Details |
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Target | Thymidylate synthase |
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Ligand | BDBM18796 |
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Substrate/Competitor | BDBM18754 |
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Meas. Tech. | Thymidylate Synthase (TS) Assay |
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pH | 7.4±n/a |
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Temperature | 303.15±n/a K |
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IC50 | 9500±n/a nM |
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Citation | Gangjee, A; Li, W; Kisliuk, RL; Cody, V; Pace, J; Piraino, J; Makin, J Design, synthesis, and X-ray crystal structure of classical and nonclassical 2-amino-4-oxo-5-substituted-6-ethylthieno[2,3-d]pyrimidines as dual thymidylate synthase and dihydrofolate reductase inhibitors and as potential antitumor agents. J Med Chem52:4892-902 (2009) [PubMed] Article |
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More Info.: | Get all data from this article, Solution Info, 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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BDBM18796 |
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BDBM18754 |
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Name | BDBM18796 |
Synonyms: | (2S)-2-{[4-(2-{2-amino-4-oxo-1H,4H,7H-pyrrolo[2,3-d]pyrimidin-5-yl}ethyl)phenyl]formamido}pentanedioic acid | LY231514 | Pemetrexed |
Type | Small organic molecule |
Emp. Form. | C20H21N5O6 |
Mol. Mass. | 427.4106 |
SMILES | Nc1nc2[nH]cc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2c(=O)[nH]1 |r| |
Structure |
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