Reaction Details |
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Target | Dihydrofolate reductase |
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Ligand | BDBM18245 |
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Substrate/Competitor | BDBM18044 |
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Meas. Tech. | Dihydrofolate Reductase (DHFR) Assay |
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pH | 7.4±n/a |
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Temperature | 303.15±n/a K |
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IC50 | 210±n/a nM |
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EC50 | 190±10 nM |
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Comments | EC50 was obtained from growth inhibition of parental CCRF-CEM human Leukemia cells. |
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Citation | Gangjee, A; Lin, X; Kisliuk, RL; McGuire, JJ Synthesis of N-{4-[(2,4-diamino-5-methyl-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)thio]benzoyl}-L-glutamic acid and N-{4-[(2-amino-4-oxo-5-methyl-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)thio]benzoyl}-L-glutamic acid as dual inhibitors of dihydrofolate reductase and thymidylate synthase and a J Med Chem48:7215-22 (2005) [PubMed] Article |
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More Info.: | Get all data from this article, Solution Info, Assay Method |
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Dihydrofolate reductase |
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Name: | Dihydrofolate reductase |
Synonyms: | DHFR | DYR_HUMAN | Dihydrofolate reductase (DHFR) | Tetrahydrofolate dehydrogenase |
Type: | Enzyme |
Mol. Mass.: | 21453.99 |
Organism: | Homo sapiens (Human) |
Description: | Recombinant human DHFR. |
Residue: | 187 |
Sequence: | MVGSLNCIVAVSQNMGIGKNGDLPWPPLRNEFRYFQRMTTTSSVEGKQNLVIMGKKTWFS
IPEKNRPLKGRINLVLSRELKEPPQGAHFLSRSLDDALKLTEQPELANKVDMVWIVGGSS
VYKEAMNHPGHLKLFVTRIMQDFESDTFFPEIDLEKYKLLPEYPGVLSDVQEEKGIKYKF
EVYEKND
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BDBM18245 |
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BDBM18044 |
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Name | BDBM18245 |
Synonyms: | (2S)-2-{[4-({2,4-diamino-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl}sulfanyl)phenyl]formamido}pentanedioic acid | N-{4-[(2,4-diamino-5-methyl-7H-pyrrolo[2,3-d]-pyrimidin-6-yl)sulfanyl]benzoyl}-L-glutamic acid | Pyrrolo[2, 3-d]pyrimidine analogue, 1a |
Type | Small organic molecule |
Emp. Form. | C19H20N6O5S |
Mol. Mass. | 444.464 |
SMILES | Cc1c(Sc2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)[nH]c2nc(N)nc(N)c12 |r| |
Structure |
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