BindingDB PrimarySearch

BDBM50298800 (+/-)-5-(3-(5-methoxy-4'-methylbiphenyl-3-yl)but-1-ynyl)-6-methylpyrimidine-2,4-diamine::Biphenyl antifolate, 3::CHEMBL584391::US8853228, 141

SMILES: COc1cc(cc(c1)-c1ccc(C)cc1)C(C)C#Cc1c(C)nc(N)nc1N

InChI Key: InChIKey=QVXYJVHNRPNRJL-UHFFFAOYNA-N

Data: 9 IC50

PDB links: 2 PDB IDs match this monomer.

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 9 hits for monomerid = 50298800
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) (Candida Glabrata)	BDBM50298800 ((+/-)-5-(3-(5-methoxy-4'-methylbiphenyl-3-yl)but-1...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	0.610	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))	BDBM50298800 ((+/-)-5-(3-(5-methoxy-4'-methylbiphenyl-3-yl)but-1...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	1.40E+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
Dihydrofolate Reductase (DHFR) (Staphylococcus aureus)	BDBM50298800 ((+/-)-5-(3-(5-methoxy-4'-methylbiphenyl-3-yl)but-1...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar	CHEMBL PC cid PC sid PDB UniChem Similars	US Patent	n/a	n/a	410	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut US Patent					Assay Description Heterocyclic analogs of propargyl-linked inhibitors of the third generation analogs were evaluated in enzyme inhibition assays, assessed for S. aur...				US Patent US8853228 (2014) BindingDB Entry DOI: 10.7270/Q2TD9W1T
University of Connecticut US Patent					More data for this Ligand-Target Pair
Dihydrofolate reductase (DHFR) (Streptococcus pyogenes)	BDBM50298800 ((+/-)-5-(3-(5-methoxy-4'-methylbiphenyl-3-yl)but-1...) Show SMILES Show InChI	UniProtKB/TrEMBL GoogleScholar	CHEMBL PC cid PC sid PDB UniChem Similars	US Patent	n/a	n/a	350	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut US Patent					Assay Description Heterocyclic analogs of propargyl-linked inhibitors of the third generation analogs were evaluated in enzyme inhibition assays, assessed for S. aur...				US Patent US8853228 (2014) BindingDB Entry DOI: 10.7270/Q2TD9W1T
University of Connecticut US Patent					More data for this Ligand-Target Pair
Dihydrofolate Reductase (DHFR) (Candida albicans)	BDBM50298800 ((+/-)-5-(3-(5-methoxy-4'-methylbiphenyl-3-yl)but-1...) Show SMILES Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	22	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
University of Connecticut Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Dihydrofolate Reductase (DHFR) (Candida albicans)	BDBM50298800 ((+/-)-5-(3-(5-methoxy-4'-methylbiphenyl-3-yl)but-1...) Show SMILES Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	22	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				3D Structure (crystal)
Dihydrofolate reductase (Homo sapiens (Human))	BDBM50298800 ((+/-)-5-(3-(5-methoxy-4'-methylbiphenyl-3-yl)but-1...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	1.41E+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))	BDBM50298800 ((+/-)-5-(3-(5-methoxy-4'-methylbiphenyl-3-yl)but-1...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	1.41E+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
University of Connecticut Curated by ChEMBL					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM50298800 ((+/-)-5-(3-(5-methoxy-4'-methylbiphenyl-3-yl)but-1...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar	CHEMBL PC cid PC sid PDB UniChem Similars	US Patent	n/a	n/a	1.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut US Patent					Assay Description Heterocyclic analogs of propargyl-linked inhibitors of the third generation analogs were evaluated in enzyme inhibition assays, assessed for S. aur...				US Patent US8853228 (2014) BindingDB Entry DOI: 10.7270/Q2TD9W1T
University of Connecticut US Patent					More data for this Ligand-Target Pair