BDBM50298803 (+/-)-6-methyl-5-(3-(3,4,5-trimethoxyphenyl)pent-1-ynyl)pyrimidine-2,4-diamine::CHEMBL574335::Propargyl-substituted antifolate, 18
SMILES: CCC(C#Cc1c(C)nc(N)nc1N)c1cc(OC)c(OC)c(OC)c1
InChI Key: InChIKey=LMNOGGWYIMBHHK-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) | BDBM50298803 ((+/-)-6-methyl-5-(3-(3,4,5-trimethoxyphenyl)pent-1...) | PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet | CHEMBL PC cid PC sid PDB UniChem Similars | Article PubMed | 3.37E+3 | 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 (docked) | ||||||||||||
Dihydrofolate reductase (Homo sapiens (Human)) | BDBM50298803 ((+/-)-6-methyl-5-(3-(3,4,5-trimethoxyphenyl)pent-1...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid PDB UniChem Similars | Article PubMed | n/a | n/a | 200 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Connecticut | Assay Description Enzyme activity assay were performed by monitoring the rate of enzyme-dependent NADPH consumption at an absorbance of 340 nm over 5 min. | Chem Biol Drug Des 73: 62-74 (2009) Article DOI: 10.1111/j.1747-0285.2008.00745.x BindingDB Entry DOI: 10.7270/Q29K48RZ | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Dihydrofolate Reductase (DHFR) (Bacillus anthracis) | BDBM50298803 ((+/-)-6-methyl-5-(3-(3,4,5-trimethoxyphenyl)pent-1...) | PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet | CHEMBL PC cid PC sid PDB UniChem Similars | Article PubMed | n/a | n/a | 1.00E+4 | 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 (docked) | ||||||||||||
Dihydrofolate Reductase (DHFR) (Candida albicans) | BDBM50298803 ((+/-)-6-methyl-5-(3-(3,4,5-trimethoxyphenyl)pent-1...) | PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet | CHEMBL PC cid PC sid PDB UniChem Similars | PDB Article PubMed | n/a | n/a | 45 | 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) (Candida Glabrata) | BDBM50298803 ((+/-)-6-methyl-5-(3-(3,4,5-trimethoxyphenyl)pent-1...) | PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet | CHEMBL PC cid PC sid PDB UniChem Similars | PDB Article PubMed | n/a | n/a | 27 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Connecticut | Assay Description Enzyme activity assay were performed by monitoring the rate of enzyme-dependent NADPH consumption at an absorbance of 340 nm over 5 min. | Chem Biol Drug Des 73: 62-74 (2009) Article DOI: 10.1111/j.1747-0285.2008.00745.x BindingDB Entry DOI: 10.7270/Q29K48RZ | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Dihydrofolate reductase (Homo sapiens (Human)) | BDBM50298803 ((+/-)-6-methyl-5-(3-(3,4,5-trimethoxyphenyl)pent-1...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid PDB UniChem Similars | Article PubMed | n/a | n/a | 200 | 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 |