BindingDB PrimarySearch

null

SMILES: COc1cc(cc(c1)-c1ccccc1)C(C)C#Cc1c(C)nc(N)nc1N

InChI Key: InChIKey=JPENSYBRTSIYGO-UHFFFAOYSA-N

PDB links: 3 PDB IDs match this monomer.

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 12 hits for monomerid = 25818
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 (Bacillus anthracis)	BDBM25818 (5-[3-(3-methoxy-5-phenylphenyl)but-1-yn-1-yl]-6-me...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem Patents Similars	Article PubMed	2.66E+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
University of Connecticut Curated by ChEMBL					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM25818 (5-[3-(3-methoxy-5-phenylphenyl)but-1-yn-1-yl]-6-me...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	1.70E+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 (Candida Glabrata)	BDBM25818 (5-[3-(3-methoxy-5-phenylphenyl)but-1-yn-1-yl]-6-me...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	7.30	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 (crystal)
Dihydrofolate reductase (Homo sapiens (Human))	BDBM25818 (5-[3-(3-methoxy-5-phenylphenyl)but-1-yn-1-yl]-6-me...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	1.70E+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
Bifunctional dihydrofolate reductase-thymidylate synthase (Cryptosporidium hominis)	BDBM25818 (5-[3-(3-methoxy-5-phenylphenyl)but-1-yn-1-yl]-6-me...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem Patents Similars	US Patent	n/a	n/a	1.80	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 (Bacillus anthracis)	BDBM25818 (5-[3-(3-methoxy-5-phenylphenyl)but-1-yn-1-yl]-6-me...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	7.90E+3	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
Dihydrofolate reductase (Candida albicans)	BDBM25818 (5-[3-(3-methoxy-5-phenylphenyl)but-1-yn-1-yl]-6-me...) Show SMILES Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	55	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 using dihydrofolate as substrate preincubated for 5 mins followed by substrate addition in presence of NADPH				J Med Chem 57: 2643-56 (2014) Article DOI: 10.1021/jm401916j BindingDB Entry DOI: 10.7270/Q26D5VJ1
University of Connecticut Curated by ChEMBL					More data for this Ligand-Target Pair
Dihydrofolate reductase (Staphylococcus aureus)	BDBM25818 (5-[3-(3-methoxy-5-phenylphenyl)but-1-yn-1-yl]-6-me...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	61	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Inhibition of Staphylococcus aureus DHFR assessed as reduction in rate of NADPH consumption				Drug Metab Dispos 40: 2002-8 (2012) Article DOI: 10.1124/dmd.112.046870 BindingDB Entry DOI: 10.7270/Q22R3TCT
University of Connecticut Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Dihydrofolate reductase (Homo sapiens (Human))	BDBM25818 (5-[3-(3-methoxy-5-phenylphenyl)but-1-yn-1-yl]-6-me...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	1.70E+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 (Candida albicans)	BDBM25818 (5-[3-(3-methoxy-5-phenylphenyl)but-1-yn-1-yl]-6-me...) Show SMILES Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	55	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
Bifunctional dihydrofolate reductase-thymidylate synthase (Cryptosporidium hominis)	BDBM25818 (5-[3-(3-methoxy-5-phenylphenyl)but-1-yn-1-yl]-6-me...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	1.80	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))	BDBM25818 (5-[3-(3-methoxy-5-phenylphenyl)but-1-yn-1-yl]-6-me...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem Patents Similars	US Patent	n/a	n/a	1.70E+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