BindingDB PrimarySearch

BDBM26521 6-ethyl-5-[3-(3,4,5-trimethoxyphenyl)prop-1-yn-1-yl]pyrimidine-2,4-diamine::Propargyl inhibitor, 20

SMILES: CCc1nc(N)nc(N)c1C#CCc1cc(OC)c(OC)c(OC)c1

InChI Key: InChIKey=VPNXKXUNASBBLU-UHFFFAOYSA-N

Data: 1 KI 5 IC50

PDB links: 2 PDB IDs match this monomer.

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 6 hits for monomerid = 26521
Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	k_off s^-1	k_on M^-1s^-1	pH	Temp °C
Dihydrofolate Reductase (DHFR) (Bacillus anthracis)	BDBM26521 (6-ethyl-5-[3-(3,4,5-trimethoxyphenyl)prop-1-yn-1-y...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	320	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
University of Connecticut Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Dihydrofolate reductase (Homo sapiens (Human))	BDBM26521 (6-ethyl-5-[3-(3,4,5-trimethoxyphenyl)prop-1-yn-1-y...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	57	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
University of Connecticut					More data for this Ligand-Target Pair
Dihydrofolate Reductase (DHFR) (Bacillus anthracis)	BDBM26521 (6-ethyl-5-[3-(3,4,5-trimethoxyphenyl)prop-1-yn-1-y...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	n/a	n/a	942	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
University of Connecticut Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Dihydrofolate Reductase (DHFR) (Candida albicans)	BDBM26521 (6-ethyl-5-[3-(3,4,5-trimethoxyphenyl)prop-1-yn-1-y...) Show SMILES Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	18	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
University of Connecticut Curated by ChEMBL					More data for this Ligand-Target Pair
Dihydrofolate Reductase (DHFR) (Bacillus anthracis)	BDBM26521 (6-ethyl-5-[3-(3,4,5-trimethoxyphenyl)prop-1-yn-1-y...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	n/a	n/a	942	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
University of Connecticut					More data for this Ligand-Target Pair				3D Structure (crystal)
Dihydrofolate reductase (Homo sapiens (Human))	BDBM26521 (6-ethyl-5-[3-(3,4,5-trimethoxyphenyl)prop-1-yn-1-y...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	57	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
University of Connecticut Curated by ChEMBL					More data for this Ligand-Target Pair