Reaction Details |
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Target | Thymidylate synthase |
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Ligand | BDBM50056520 |
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Substrate/Competitor | n/a |
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Meas. Tech. | ChEMBL_208944 (CHEMBL814563) |
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Ki | 56.0±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 |
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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BDBM50056520 |
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n/a |
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Name | BDBM50056520 |
Synonyms: | 2-Methyl-6-({prop-2-ynyl-[4-(toluene-2-sulfonyl)-phenyl]-amino}-methyl)-3H-quinazolin-4-one | CHEMBL159364 |
Type | Small organic molecule |
Emp. Form. | C26H23N3O3S |
Mol. Mass. | 457.544 |
SMILES | Cc1nc2ccc(CN(CC#C)c3ccc(cc3)S(=O)(=O)c3ccccc3C)cc2c(=O)[nH]1 |
Structure |
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