Reaction Details |
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Target | Thymidylate synthase |
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Ligand | BDBM18771 |
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Substrate/Competitor | BDBM18754 |
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Meas. Tech. | Dihydrofolate Reductase (DHFR) Assay |
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IC50 | 72±n/a nM |
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Citation | Gangjee, A; Lin, X; Kisliuk, RL; McGuire, JJ Synthesis of N-{4-[(2,4-diamino-5-methyl-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)thio]benzoyl}-L-glutamic acid and N-{4-[(2-amino-4-oxo-5-methyl-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)thio]benzoyl}-L-glutamic acid as dual inhibitors of dihydrofolate reductase and thymidylate synthase and a J Med Chem48:7215-22 (2005) [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 | TYSY_ECOLI | Thymidylate Synthase (TS) | thyA |
Type: | Enzyme |
Mol. Mass.: | 30475.81 |
Organism: | Escherichia coli |
Description: | n/a |
Residue: | 264 |
Sequence: | MKQYLELMQKVLDEGTQKNDRTGTGTLSIFGHQMRFNLQDGFPLVTTKRCHLRSIIHELL
WFLQGDTNIAYLHENNVTIWDEWADENGDLGPVYGKQWRAWPTPDGRHIDQITTVLNQLK
NDPDSRRIIVSAWNVGELDKMALAPCHAFFQFYVADGKLSCQLYQRSCDVFLGLPFNIAS
YALLVHMMAQQCDLEVGDFVWTGGDTHLYSNHMDQTHLQLSREPRPLPKLIIKRKPESIF
DYRFEDFEIEGYDPHPGIKAPVAI
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BDBM18771 |
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BDBM18754 |
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Name | BDBM18771 |
Synonyms: | (2S)-2-[(4-{[(2-amino-4-oxo-1,4-dihydroquinazolin-6-yl)methyl](prop-2-yn-1-yl)amino}phenyl)formamido]pentanedioic acid | CB3717 | CHEMBL389051 | PDDF |
Type | Small organic molecule |
Emp. Form. | C24H23N5O6 |
Mol. Mass. | 477.4693 |
SMILES | Nc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r| |
Structure |
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