BDBM50110756 5-(4-Benzyloxy-3,5-dimethoxy-benzyl)-pyrimidine-2,4-diamine::CHEMBL279509

SMILES: COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCc1ccccc1

InChI Key: InChIKey=NEBFMAAUKXSAAC-UHFFFAOYSA-N

Data: 3 KI  3 IC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 6 hits for monomerid = 50110756   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1 (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50110756 (5-(4-Benzyloxy-3,5-dimethoxy-benzyl)-pyrimidine-2,...) Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCc1ccccc1 Show InChI InChI=1S/C20H22N4O3/c1-25-16-9-14(8-15-11-23-20(22)24-19(15)21)10-17(26-2)18(16)27-12-13-6-4-3-5-7-13/h3-7,9-11H,8,12H2,1-2H3,(H4,21,22,23,24)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	4.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Center for Genetic Engineering and Biotechnology Curated by ChEMBL					Assay Description Inhibition of the wild-type dihydrofolate reductase (DHFR)				J Med Chem 45: 1244-52 (2002) BindingDB Entry DOI: 10.7270/Q2Z89BQ1
					More data for this Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1 (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50110756 (5-(4-Benzyloxy-3,5-dimethoxy-benzyl)-pyrimidine-2,...) Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCc1ccccc1 Show InChI InChI=1S/C20H22N4O3/c1-25-16-9-14(8-15-11-23-20(22)24-19(15)21)10-17(26-2)18(16)27-12-13-6-4-3-5-7-13/h3-7,9-11H,8,12H2,1-2H3,(H4,21,22,23,24)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	61.9	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Center for Genetic Engineering and Biotechnology Curated by ChEMBL					Assay Description Inhibition of the S108N mutant of dihydrofolate reductase (DHFR)				J Med Chem 45: 1244-52 (2002) BindingDB Entry DOI: 10.7270/Q2Z89BQ1
					More data for this Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1 (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50110756 (5-(4-Benzyloxy-3,5-dimethoxy-benzyl)-pyrimidine-2,...) Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCc1ccccc1 Show InChI InChI=1S/C20H22N4O3/c1-25-16-9-14(8-15-11-23-20(22)24-19(15)21)10-17(26-2)18(16)27-12-13-6-4-3-5-7-13/h3-7,9-11H,8,12H2,1-2H3,(H4,21,22,23,24)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	71.9	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Center for Genetic Engineering and Biotechnology Curated by ChEMBL					Assay Description Inhibition of the C59R+S108N mutant of dihydrofolate reductase (DHFR)				J Med Chem 45: 1244-52 (2002) BindingDB Entry DOI: 10.7270/Q2Z89BQ1
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Rattus norvegicus (rat))	BDBM50110756 (5-(4-Benzyloxy-3,5-dimethoxy-benzyl)-pyrimidine-2,...) Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCc1ccccc1 Show InChI InChI=1S/C20H22N4O3/c1-25-16-9-14(8-15-11-23-20(22)24-19(15)21)10-17(26-2)18(16)27-12-13-6-4-3-5-7-13/h3-7,9-11H,8,12H2,1-2H3,(H4,21,22,23,24)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	4.70E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of rat liver Dihydrofolate reductase.				J Med Chem 24: 933-41 (1982) BindingDB Entry DOI: 10.7270/Q2SF2XGF
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM50110756 (5-(4-Benzyloxy-3,5-dimethoxy-benzyl)-pyrimidine-2,...) Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCc1ccccc1 Show InChI InChI=1S/C20H22N4O3/c1-25-16-9-14(8-15-11-23-20(22)24-19(15)21)10-17(26-2)18(16)27-12-13-6-4-3-5-7-13/h3-7,9-11H,8,12H2,1-2H3,(H4,21,22,23,24)	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibitory activity against Dihydrofolate reductase of Escherichia coli				J Med Chem 24: 933-41 (1982) BindingDB Entry DOI: 10.7270/Q2SF2XGF
					More data for this Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1 (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50110756 (5-(4-Benzyloxy-3,5-dimethoxy-benzyl)-pyrimidine-2,...) Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCc1ccccc1 Show InChI InChI=1S/C20H22N4O3/c1-25-16-9-14(8-15-11-23-20(22)24-19(15)21)10-17(26-2)18(16)27-12-13-6-4-3-5-7-13/h3-7,9-11H,8,12H2,1-2H3,(H4,21,22,23,24)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	3.01E+4	n/a	n/a	n/a	n/a	n/a	n/a
National Center for Genetic Engineering and Biotechnology Curated by ChEMBL					Assay Description Antiplasmodial activity (IC50) against Plasmodium falciparum Clone with mutant enzyme C59R+S108N- pfDihydrofolate reductase (K1CB1)				J Med Chem 45: 1244-52 (2002) BindingDB Entry DOI: 10.7270/Q2Z89BQ1
					More data for this Ligand-Target Pair