| Reaction Details |
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 | Report a problem with these data |
| Target | Thymidylate synthase |
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| Ligand | BDBM18796 |
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| Substrate/Competitor | n/a |
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| Meas. Tech. | ChEMBL_763105 (CHEMBL1819660) |
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| IC50 | 76000±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 |
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| Synonyms: | Thymidylate synthase (EC 2.1.1.45) (TS) (TSase) |
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| Type: | PROTEIN |
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| Mol. Mass.: | 41804.73 |
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| Organism: | Escherichia coli |
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| Description: | ChEMBL_763105 |
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| Residue: | 367 |
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| Sequence: | MSLLLNREHTNGQVTNASYAKVIETVLKSGVQADDRTGTGTLSTCYVPSYYMLTGGTVPL
ISGKAVNLKPLLVELEWYLKGTGNIQFLKDNGVKIWDAWADENGDLGPVYGKQWRRWEDT
RIVSHSEYLSKIATFRERGYKVEGYLGISEDRVVLSREIDQLQRIVDTLRTNPTDRRIML
NAWNVGELEDMKLPPCHFVFSLWSRELDFETRLTMATDIGLQHSRLGYESIYTKMLYDLE
MDGSVTEAELDELGIPKRILNSCLVQRSVDTFVGMPFNIAGYGILTHFLAKITGHMAGAF
VHFGFDVHLYNNHMEGVCELMKRQAPEHSDPVVIFPHEWSELDDFKWDEVLILGYDPLPW
IKVPVAV
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| BDBM18796 |
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| n/a |
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| Name | BDBM18796 |
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| 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 |
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| Type | Small organic molecule |
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| Emp. Form. | C20H21N5O6 |
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| Mol. Mass. | 427.4106 |
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| SMILES | Nc1nc2[nH]cc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2c(=O)[nH]1 |r| |
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| Structure | 
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