BindingDB PrimarySearch

BDBM50329610 6-ethyl-5-(3-(4-methoxybiphenyl-3-yl)prop-1-ynyl)pyrimidine-2,4-diamine::CHEMBL1270533

SMILES: CCc1nc(N)nc(N)c1C#CCc1cc(ccc1OC)-c1ccccc1

InChI Key: InChIKey=LBQMRSNKEUNXMT-UHFFFAOYSA-N

Data: 1 KI 4 IC50

PDB links: 2 PDB IDs match this monomer.

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 5 hits for monomerid = 50329610
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)	BDBM50329610 (6-ethyl-5-(3-(4-methoxybiphenyl-3-yl)prop-1-ynyl)p...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	1.21E+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				3D Structure (crystal)
Dihydrofolate reductase (Streptococcus pyogenes)	BDBM50329610 (6-ethyl-5-(3-(4-methoxybiphenyl-3-yl)prop-1-ynyl)p...) Show SMILES Show InChI	UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	US Patent	n/a	n/a	5.90	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 (Bacillus anthracis)	BDBM50329610 (6-ethyl-5-(3-(4-methoxybiphenyl-3-yl)prop-1-ynyl)p...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	3.60E+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				3D Structure (crystal)
Dihydrofolate reductase (Staphylococcus aureus)	BDBM50329610 (6-ethyl-5-(3-(4-methoxybiphenyl-3-yl)prop-1-ynyl)p...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB US Patent	n/a	n/a	2.40	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				3D Structure (crystal)
Dihydrofolate reductase (Homo sapiens (Human))	BDBM50329610 (6-ethyl-5-(3-(4-methoxybiphenyl-3-yl)prop-1-ynyl)p...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	US Patent	n/a	n/a	300	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