| Reaction Details |
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 | Report a problem with these data |
| Target | Thymidylate synthase |
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| Ligand | BDBM50012245 |
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| Substrate/Competitor | n/a |
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| Meas. Tech. | ChEMBL_209646 (CHEMBL811587) |
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| Ki | 50±n/a nM |
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| Citation |  Jones, TR; Webber, SE; Varney, MD; Reddy, MR; Lewis, KK; Kathardekar, V; Mazdiyasni, H; Deal, J; Nguyen, D; Welsh, KM; Webber, S; Johnston, A; Matthews, DA; Smith, WW; Janson, CA; Bacquet, RJ; Howland, EF; Booth, CL; Herrmann, SM; Ward, RW; White, J; Bartlett, CA; Morse, CA Structure-based design of substituted diphenyl sulfones and sulfoxides as lipophilic inhibitors of thymidylate synthase. J Med Chem40:677-83 (1997) [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 |
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| Synonyms: | TS | TSase | TYMS | TYSY_HUMAN | Thymidylate synthase (TS) | Thymidylate synthase/GAR transformylase/AICAR transformylase |
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| Type: | Enzyme |
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| Mol. Mass.: | 35718.07 |
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| Organism: | Homo sapiens (Human) |
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| Description: | n/a |
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| Residue: | 313 |
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| Sequence: | MPVAGSELPRRPLPPAAQERDAEPRPPHGELQYLGQIQHILRCGVRKDDRTGTGTLSVFG
MQARYSLRDEFPLLTTKRVFWKGVLEELLWFIKGSTNAKELSSKGVKIWDANGSRDFLDS
LGFSTREEGDLGPVYGFQWRHFGAEYRDMESDYSGQGVDQLQRVIDTIKTNPDDRRIIMC
AWNPRDLPLMALPPCHALCQFYVVNSELSCQLYQRSGDMGLGVPFNIASYALLTYMIAHI
TGLKPGDFIHTLGDAHIYLNHIEPLKIQLQREPRPFPKLRILRKVEKIDDFKAEDFQIEG
YNPHPTIKMEMAV
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| BDBM50012245 |
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| n/a |
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| Name | BDBM50012245 |
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| Synonyms: | 6-{[(4-Benzenesulfonyl-3-trifluoromethyl-phenyl)-prop-2-ynyl-amino]-methyl}-2-methyl-3H-quinazolin-4-one | CHEMBL291548 |
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| Type | Small organic molecule |
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| Emp. Form. | C26H20F3N3O3S |
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| Mol. Mass. | 511.516 |
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| SMILES | Cc1nc2ccc(CN(CC#C)c3ccc(c(c3)C(F)(F)F)S(=O)(=O)c3ccccc3)cc2c(=O)[nH]1 |
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| Structure | 
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