Reaction Details |
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Target | Dihydrofolate reductase |
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Ligand | BDBM50057311 |
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Substrate/Competitor | n/a |
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Meas. Tech. | ChEMBL_610313 (CHEMBL1071425) |
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IC50 | 16700±n/a nM |
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Citation | Gangjee, A; Lin, X; Biondo, LR; Queener, SF CoMFA analysis of tgDHFR and rlDHFR based on antifolates with 6-5 fused ring system using the all-orientation search (AOS) routine and a modified cross-validated r(2)-guided region selection (q(2)-GRS) routine and its initial application. Bioorg Med Chem18:1684-701 (2010) [PubMed] Article |
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More Info.: | Get all data from this article, Assay Method |
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Dihydrofolate reductase |
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Name: | Dihydrofolate reductase |
Synonyms: | DYR_RAT | Dhfr | Dihydrofolate reductase (DHFR) | Dihydrofolate reductase; P. carinii vs rat | Tetrahydrofolate dehydrogenase |
Type: | Enzyme |
Mol. Mass.: | 21638.84 |
Organism: | Rattus norvegicus (rat) |
Description: | n/a |
Residue: | 187 |
Sequence: | MVRPLNCIVAVSQNMGIGKNGDLPWPLLRNEFKYFQRMTTTSSVEGKQNLVIMGRKTWFS
IPEKNRPLKDRINIVLSRELKEPPQGAHFLAKSLDDALKLIEQPELASKVDMVWVVGGSS
VYQEAMNQPGHLRLFVTRIMQEFESDTFFPEIDLEKYKLLPEYPGVLSEIQEEKGIKYKF
EVYEKKD
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BDBM50057311 |
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n/a |
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Name | BDBM50057311 |
Synonyms: | 5-((3,4-dimethoxyphenylthio)methyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine | 5-(3,4-Dimethoxy-phenylsulfanylmethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine | CHEMBL17431 |
Type | Small organic molecule |
Emp. Form. | C15H17N5O2S |
Mol. Mass. | 331.393 |
SMILES | COc1ccc(SCc2c[nH]c3nc(N)nc(N)c23)cc1OC |
Structure |
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