Reaction Details |
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Target | Thymidylate synthase |
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Ligand | BDBM18771 |
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Substrate/Competitor | n/a |
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Meas. Tech. | ChEMBL_763105 (CHEMBL1819660) |
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IC50 | 48±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: | Thymidylate synthase (EC 2.1.1.45) (TS) (TSase) |
Type: | PROTEIN |
Mol. Mass.: | 41804.73 |
Organism: | Escherichia coli |
Description: | ChEMBL_763105 |
Residue: | 367 |
Sequence: | MSLLLNREHTNGQVTNASYAKVIETVLKSGVQADDRTGTGTLSTCYVPSYYMLTGGTVPL
ISGKAVNLKPLLVELEWYLKGTGNIQFLKDNGVKIWDAWADENGDLGPVYGKQWRRWEDT
RIVSHSEYLSKIATFRERGYKVEGYLGISEDRVVLSREIDQLQRIVDTLRTNPTDRRIML
NAWNVGELEDMKLPPCHFVFSLWSRELDFETRLTMATDIGLQHSRLGYESIYTKMLYDLE
MDGSVTEAELDELGIPKRILNSCLVQRSVDTFVGMPFNIAGYGILTHFLAKITGHMAGAF
VHFGFDVHLYNNHMEGVCELMKRQAPEHSDPVVIFPHEWSELDDFKWDEVLILGYDPLPW
IKVPVAV
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BDBM18771 |
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n/a |
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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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