BindingDB PrimarySearch

BDBM25820 5-{3-[3-(2,6-dimethylphenyl)-5-methoxyphenyl]but-1-yn-1-yl}-6-methylpyrimidine-2,4-diamine::Biphenyl antifolate, 6::propargyl-based inhibitor, 10c (+/-)

SMILES: COc1cc(cc(c1)-c1c(C)cccc1C)C(C)C#Cc1c(C)nc(N)nc1N

InChI Key: InChIKey=XZXVRKHUCSXVBM-UHFFFAOYSA-N

Data: 8 IC50

PDB links: 3 PDB IDs match this monomer.

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 8 hits for monomerid = 25820
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) (Cryptosporidium hominis)	BDBM25820 (5-{3-[3-(2,6-dimethylphenyl)-5-methoxyphenyl]but-1...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	2.10	n/a	n/a	n/a	n/a	7.0	25
University of Connecticut at Storrs					Assay Description Enzyme activity assays were performed by monitoring the change in UV absorbance at 340 nm. Enzyme assays were performed at least four times. IC50 val...				J Med Chem 51: 6839-52 (2008) Article DOI: 10.1021/jm8009124 BindingDB Entry DOI: 10.7270/Q2W37TMC
University of Connecticut at Storrs					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM25820 (5-{3-[3-(2,6-dimethylphenyl)-5-methoxyphenyl]but-1...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	1.25E+3	n/a	n/a	n/a	n/a	7.0	25
University of Connecticut at Storrs					Assay Description Enzyme activity assays were performed by monitoring the change in UV absorbance at 340 nm. Enzyme assays were performed at least four times. IC50 val...				J Med Chem 51: 6839-52 (2008) Article DOI: 10.1021/jm8009124 BindingDB Entry DOI: 10.7270/Q2W37TMC
University of Connecticut at Storrs					More data for this Ligand-Target Pair
Dihydrofolate Reductase (DHFR) (Candida Glabrata)	BDBM25820 (5-{3-[3-(2,6-dimethylphenyl)-5-methoxyphenyl]but-1...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	5.5	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
University of Connecticut					More data for this Ligand-Target Pair				3D Structure (docked)
Dihydrofolate Reductase (DHFR) (Candida albicans)	BDBM25820 (5-{3-[3-(2,6-dimethylphenyl)-5-methoxyphenyl]but-1...) Show SMILES Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	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
University of Connecticut Curated by ChEMBL					More data for this Ligand-Target Pair
Dihydrofolate Reductase (DHFR) (Cryptosporidium hominis)	BDBM25820 (5-{3-[3-(2,6-dimethylphenyl)-5-methoxyphenyl]but-1...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	US Patent	n/a	n/a	2.10	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut US Patent					Assay Description Compounds were evaluated in spectrophotometric enzyme assays using ChDHFR-TS and hDHFR. Inhibition constants (IC50) were measured (see Table 4). The ...				US Patent US8853228 (2014) BindingDB Entry DOI: 10.7270/Q2TD9W1T
University of Connecticut US Patent					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM25820 (5-{3-[3-(2,6-dimethylphenyl)-5-methoxyphenyl]but-1...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	US Patent	n/a	n/a	1.25E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut US Patent					Assay Description Compounds were evaluated in spectrophotometric enzyme assays using ChDHFR-TS and hDHFR. Inhibition constants (IC50) were measured (see Table 4). The ...				US Patent US8853228 (2014) BindingDB Entry DOI: 10.7270/Q2TD9W1T
University of Connecticut US Patent					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM25820 (5-{3-[3-(2,6-dimethylphenyl)-5-methoxyphenyl]but-1...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	1.25E+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
University of Connecticut Curated by ChEMBL					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM25820 (5-{3-[3-(2,6-dimethylphenyl)-5-methoxyphenyl]but-1...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	1.30E+3	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
University of Connecticut					More data for this Ligand-Target Pair