Reaction Details |
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Target | Thymidylate synthase |
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Ligand | BDBM50040861 |
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Substrate/Competitor | n/a |
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Meas. Tech. | ChEMBL_763104 (CHEMBL1819659) |
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IC50 | 32±n/a nM |
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Citation | Zhang, X; Zhou, X; Kisliuk, RL; Piraino, J; Cody, V; Gangjee, A Design, synthesis, biological evaluation and X-ray crystal structure of novel classical 6,5,6-tricyclic benzo[4,5]thieno[2,3-d]pyrimidines as dual thymidylate synthase and dihydrofolate reductase inhibitors. Bioorg Med Chem19:3585-94 (2011) [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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BDBM50040861 |
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n/a |
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Name | BDBM50040861 |
Synonyms: | (S)-2-(5-(((1,2-DIHYDRO-3-METHYL-1-OXOBENZO(F)QUINAZOLIN-9-YL)METHYL)AMINO)1-OXO-2-ISOINDOLINYL)GLUTARIC ACID | (S)-2-{5-[(3-Methyl-1-oxo-1,2-dihydro-benzo[f]quinazolin-9-ylmethyl)-amino]-1-oxo-1,3-dihydro-isoindol-2-yl}-pentanedioic acid | CHEMBL169896 | S)-2-(5(((1,2-DIHYDRO-3-METHYL-1-OXOBENZO(F)QUINAZOLIN-9-YL)METHYL)AMINO)1-OXO-2-ISOINDOLINYL)GLUTARIC ACID | TCMDC-131928 |
Type | Small organic molecule |
Emp. Form. | C27H24N4O6 |
Mol. Mass. | 500.5027 |
SMILES | Cc1nc2ccc3ccc(CNc4ccc5C(=O)N(Cc5c4)[C@@H](CCC(O)=O)C(O)=O)cc3c2c(=O)[nH]1 |
Structure |
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