BDBM26519 5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-ethylpyrimidine-2,4-diamine::Propargyl inhibitor, 17::Propargyl-linked, 11
SMILES: CCc1nc(N)nc(N)c1C#CCc1cc(OC)ccc1OC
InChI Key: InChIKey=NNFDQABYXZBKRK-UHFFFAOYSA-N
Target/Host (Institution) | Ligand | Target/Host Links | Ligand Links | Trg + Lig Links | Ki nM | ΔG° kcal/mole | IC50 nM | Kd nM | EC50/IC50 nM | koff s-1 | kon M-1s-1 | pH | Temp °C |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Dihydrofolate Reductase (DHFR) (Bacillus anthracis) | BDBM26519![]() (5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-ethylp...) | PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar | DrugBank MMDB PC cid PC sid PDB UniChem Similars | DrugBank PDB Article PubMed | 300 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Connecticut Curated by ChEMBL | Assay Description Inhibition of wild type Bacillus anthracis recombinant DHFR | J Med Chem 53: 7327-36 (2010) Article DOI: 10.1021/jm100727t BindingDB Entry DOI: 10.7270/Q2028RSR | |||||||||||
More data for this Ligand-Target Pair | ![]() 3D Structure (crystal) | ||||||||||||
Dihydrofolate reductase (Homo sapiens (Human)) | BDBM26519![]() (5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-ethylp...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar | DrugBank MMDB PC cid PC sid PDB UniChem Similars | Article PubMed | n/a | n/a | 1.28E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Connecticut | Assay Description Enzyme activity assays were performed by monitoring the rate of enzyme-dependent NADPH oxidation at an absorbance of 340 nm over several minutes. All... | J Med Chem 51: 7532-40 (2008) Article DOI: 10.1021/jm800776a BindingDB Entry DOI: 10.7270/Q2P8496H | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Dihydrofolate reductase (Homo sapiens (Human)) | BDBM26519![]() (5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-ethylp...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar | DrugBank MMDB PC cid PC sid PDB UniChem Similars | Article PubMed | n/a | n/a | 1.28E+3 | n/a | n/a | n/a | n/a | n/a | 25 |
University of Connecticut | Assay Description Enzyme inhibition assay using CgDHFR and hDHFR performed at 25 degree Celsius by monitoring the rate of enzyme-dependent NADPH oxidation at an absorb... | Chem Biol 15: 990-6 (2008) Article DOI: 10.1016/j.chembiol.2008.07.013 BindingDB Entry DOI: 10.7270/Q290228K | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Dihydrofolate Reductase (DHFR) (Candida Glabrata) | BDBM26519![]() (5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-ethylp...) | PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar | DrugBank MMDB PC cid PC sid PDB UniChem Similars | PDB Article PubMed | n/a | n/a | 8.20 | n/a | n/a | n/a | n/a | n/a | 25 |
University of Connecticut | Assay Description Enzyme inhibition assay using CgDHFR and hDHFR performed at 25 degree Celsius by monitoring the rate of enzyme-dependent NADPH oxidation at an absorb... | Chem Biol 15: 990-6 (2008) Article DOI: 10.1016/j.chembiol.2008.07.013 BindingDB Entry DOI: 10.7270/Q290228K | |||||||||||
More data for this Ligand-Target Pair | ![]() 3D Structure (crystal) | ||||||||||||
Dihydrofolate Reductase (DHFR) (Candida albicans) | BDBM26519![]() (5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-ethylp...) | PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar | DrugBank MMDB PC cid PC sid PDB UniChem Similars | PDB Article PubMed | n/a | n/a | 100 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Connecticut Curated by ChEMBL | Assay Description Inhibition of Candida albicans DHFR | Bioorg Med Chem Lett 23: 1279-84 (2013) Article DOI: 10.1016/j.bmcl.2013.01.008 BindingDB Entry DOI: 10.7270/Q2RV0Q2N | |||||||||||
More data for this Ligand-Target Pair | ![]() 3D Structure (crystal) | ||||||||||||
Dihydrofolate Reductase (DHFR) (Candida albicans) | BDBM26519![]() (5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-ethylp...) | PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar | DrugBank MMDB PC cid PC sid PDB UniChem Similars | PDB Article PubMed | n/a | n/a | 100 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Connecticut Curated by ChEMBL | Assay Description Inhibition of Candida albicans DHFR expressed in Escherichia coli BL21 (DE3) assessed as rate of NADPH consumption using dihydrofolate as susbtrate | Bioorg Med Chem 17: 4866-72 (2009) Article DOI: 10.1016/j.bmc.2009.06.021 BindingDB Entry DOI: 10.7270/Q2JM29P7 | |||||||||||
More data for this Ligand-Target Pair | ![]() 3D Structure (crystal) | ||||||||||||
Dihydrofolate Reductase (DHFR) (Bacillus anthracis) | BDBM26519![]() (5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-ethylp...) | PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar | DrugBank MMDB PC cid PC sid PDB UniChem Similars | DrugBank PDB Article PubMed | n/a | n/a | 890 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Connecticut Curated by ChEMBL | Assay Description Inhibition of wild type Bacillus anthracis recombinant DHFR | J Med Chem 53: 7327-36 (2010) Article DOI: 10.1021/jm100727t BindingDB Entry DOI: 10.7270/Q2028RSR | |||||||||||
More data for this Ligand-Target Pair | ![]() 3D Structure (crystal) | ||||||||||||
Dihydrofolate reductase (Homo sapiens (Human)) | BDBM26519![]() (5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-ethylp...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar | DrugBank MMDB PC cid PC sid PDB UniChem Similars | Article PubMed | n/a | n/a | 1.28E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Connecticut Curated by ChEMBL | Assay Description Inhibition of human DHFR | Bioorg Med Chem Lett 23: 1279-84 (2013) Article DOI: 10.1016/j.bmcl.2013.01.008 BindingDB Entry DOI: 10.7270/Q2RV0Q2N | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Dihydrofolate Reductase (DHFR) (Bacillus anthracis) | BDBM26519![]() (5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-ethylp...) | PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar | DrugBank MMDB PC cid PC sid PDB UniChem Similars | DrugBank PDB Article PubMed | n/a | n/a | 890 | n/a | n/a | n/a | n/a | 7.0 | 25 |
University of Connecticut | Assay Description Enzyme activity assays were performed by monitoring the rate of enzyme-dependent NADPH oxidation at an absorbance of 340 nm over several minutes. All... | J Med Chem 51: 7532-40 (2008) Article DOI: 10.1021/jm800776a BindingDB Entry DOI: 10.7270/Q2P8496H | |||||||||||
More data for this Ligand-Target Pair | ![]() 3D Structure (crystal) | ||||||||||||
Dihydrofolate reductase (Homo sapiens (Human)) | BDBM26519![]() (5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-ethylp...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar | DrugBank MMDB PC cid PC sid PDB UniChem Similars | Article PubMed | n/a | n/a | 1.28E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Connecticut Curated by ChEMBL | Assay Description Inhibition of human DHFR assessed as rate of NADPH consumption using dihydrofolate as susbtrate | Bioorg Med Chem 17: 4866-72 (2009) Article DOI: 10.1016/j.bmc.2009.06.021 BindingDB Entry DOI: 10.7270/Q2JM29P7 | |||||||||||
More data for this Ligand-Target Pair |