BDBM50110758 5-(4-(benzyloxy)-3-ethoxybenzyl)pyrimidine-2,4-diamine::5-(4-Benzyloxy-3-ethoxy-benzyl)-pyrimidine-2,4-diamine::CHEMBL21395

SMILES: CCOc1cc(Cc2cnc(N)nc2N)ccc1OCc1ccccc1

InChI Key: InChIKey=QBQZTCRZECEEGK-UHFFFAOYSA-N

Data: 10 KI  8 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 18 hits for monomerid = 50110758   

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))	BDBM50110758 (5-(4-(benzyloxy)-3-ethoxybenzyl)pyrimidine-2,4-dia...) Show SMILES CCOc1cc(Cc2cnc(N)nc2N)ccc1OCc1ccccc1 Show InChI InChI=1S/C20H22N4O2/c1-2-25-18-11-15(10-16-12-23-20(22)24-19(16)21)8-9-17(18)26-13-14-6-4-3-5-7-14/h3-9,11-12H,2,10,13H2,1H3,(H4,21,22,23,24)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.800	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 Inhibitory activity against wild-type dihydrofolate reductase (S108N DHFR)				J Med Chem 47: 345-54 (2004) Article DOI: 10.1021/jm0303352 BindingDB Entry DOI: 10.7270/Q237784Q
					More data for this Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1 (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50110758 (5-(4-(benzyloxy)-3-ethoxybenzyl)pyrimidine-2,4-dia...) Show SMILES CCOc1cc(Cc2cnc(N)nc2N)ccc1OCc1ccccc1 Show InChI InChI=1S/C20H22N4O2/c1-2-25-18-11-15(10-16-12-23-20(22)24-19(16)21)8-9-17(18)26-13-14-6-4-3-5-7-14/h3-9,11-12H,2,10,13H2,1H3,(H4,21,22,23,24)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	0.900	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))	BDBM50110758 (5-(4-(benzyloxy)-3-ethoxybenzyl)pyrimidine-2,4-dia...) Show SMILES CCOc1cc(Cc2cnc(N)nc2N)ccc1OCc1ccccc1 Show InChI InChI=1S/C20H22N4O2/c1-2-25-18-11-15(10-16-12-23-20(22)24-19(16)21)8-9-17(18)26-13-14-6-4-3-5-7-14/h3-9,11-12H,2,10,13H2,1H3,(H4,21,22,23,24)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	7.10	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))	BDBM50110758 (5-(4-(benzyloxy)-3-ethoxybenzyl)pyrimidine-2,4-dia...) Show SMILES CCOc1cc(Cc2cnc(N)nc2N)ccc1OCc1ccccc1 Show InChI InChI=1S/C20H22N4O2/c1-2-25-18-11-15(10-16-12-23-20(22)24-19(16)21)8-9-17(18)26-13-14-6-4-3-5-7-14/h3-9,11-12H,2,10,13H2,1H3,(H4,21,22,23,24)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	9.70	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-Thymidylate Synthase (DHFR-TS) Mutant KICB1 (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50110758 (5-(4-(benzyloxy)-3-ethoxybenzyl)pyrimidine-2,4-dia...) Show SMILES CCOc1cc(Cc2cnc(N)nc2N)ccc1OCc1ccccc1 Show InChI InChI=1S/C20H22N4O2/c1-2-25-18-11-15(10-16-12-23-20(22)24-19(16)21)8-9-17(18)26-13-14-6-4-3-5-7-14/h3-9,11-12H,2,10,13H2,1H3,(H4,21,22,23,24)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	9.70	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 Inhibitory activity against double mutant dihydrofolate reductase (C59R+S108N DHFR)				J Med Chem 47: 345-54 (2004) Article DOI: 10.1021/jm0303352 BindingDB Entry DOI: 10.7270/Q237784Q
					More data for this Ligand-Target Pair
Dihydrofolate reductase type 1 (Escherichia coli)	BDBM50110758 (5-(4-(benzyloxy)-3-ethoxybenzyl)pyrimidine-2,4-dia...) Show SMILES CCOc1cc(Cc2cnc(N)nc2N)ccc1OCc1ccccc1 Show InChI InChI=1S/C20H22N4O2/c1-2-25-18-11-15(10-16-12-23-20(22)24-19(16)21)8-9-17(18)26-13-14-6-4-3-5-7-14/h3-9,11-12H,2,10,13H2,1H3,(H4,21,22,23,24)	PDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	45	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pomona College Curated by ChEMBL					Assay Description Inhibitory activity against Escherichia coli dihydrofolate reductase				J Med Chem 34: 46-54 (1991) BindingDB Entry DOI: 10.7270/Q2X92CH4
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Lactobacillus casei)	BDBM50110758 (5-(4-(benzyloxy)-3-ethoxybenzyl)pyrimidine-2,4-dia...) Show SMILES CCOc1cc(Cc2cnc(N)nc2N)ccc1OCc1ccccc1 Show InChI InChI=1S/C20H22N4O2/c1-2-25-18-11-15(10-16-12-23-20(22)24-19(16)21)8-9-17(18)26-13-14-6-4-3-5-7-14/h3-9,11-12H,2,10,13H2,1H3,(H4,21,22,23,24)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	309	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pomona College Curated by ChEMBL					Assay Description Inhibitory activity against Lactobacillus casei dihydrofolate reductase				J Med Chem 32: 1895-905 (1989) BindingDB Entry DOI: 10.7270/Q2QR4ZB9
					More data for this Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1 (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50110758 (5-(4-(benzyloxy)-3-ethoxybenzyl)pyrimidine-2,4-dia...) Show SMILES CCOc1cc(Cc2cnc(N)nc2N)ccc1OCc1ccccc1 Show InChI InChI=1S/C20H22N4O2/c1-2-25-18-11-15(10-16-12-23-20(22)24-19(16)21)8-9-17(18)26-13-14-6-4-3-5-7-14/h3-9,11-12H,2,10,13H2,1H3,(H4,21,22,23,24)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	431	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 Inhibitory activity against quadruple mutant dihydrofolate reductase (N51I C59R S108N I164L DHFR)				J Med Chem 47: 345-54 (2004) Article DOI: 10.1021/jm0303352 BindingDB Entry DOI: 10.7270/Q237784Q
					More data for this Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1 (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50110758 (5-(4-(benzyloxy)-3-ethoxybenzyl)pyrimidine-2,4-dia...) Show SMILES CCOc1cc(Cc2cnc(N)nc2N)ccc1OCc1ccccc1 Show InChI InChI=1S/C20H22N4O2/c1-2-25-18-11-15(10-16-12-23-20(22)24-19(16)21)8-9-17(18)26-13-14-6-4-3-5-7-14/h3-9,11-12H,2,10,13H2,1H3,(H4,21,22,23,24)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	570	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 Inhibitory activity against triple mutant dihydrofolate reductase (C59R S108 NI164L DHFR)				J Med Chem 47: 345-54 (2004) Article DOI: 10.1021/jm0303352 BindingDB Entry DOI: 10.7270/Q237784Q
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Gallus gallus (Chicken))	BDBM50110758 (5-(4-(benzyloxy)-3-ethoxybenzyl)pyrimidine-2,4-dia...) Show SMILES CCOc1cc(Cc2cnc(N)nc2N)ccc1OCc1ccccc1 Show InChI InChI=1S/C20H22N4O2/c1-2-25-18-11-15(10-16-12-23-20(22)24-19(16)21)8-9-17(18)26-13-14-6-4-3-5-7-14/h3-9,11-12H,2,10,13H2,1H3,(H4,21,22,23,24)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	1.82E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pomona College Curated by ChEMBL					Assay Description Inhibitory activity against chicken liver dihydrofolate reductase				J Med Chem 32: 1895-905 (1989) BindingDB Entry DOI: 10.7270/Q2QR4ZB9
					More data for this Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1 (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50110758 (5-(4-(benzyloxy)-3-ethoxybenzyl)pyrimidine-2,4-dia...) Show SMILES CCOc1cc(Cc2cnc(N)nc2N)ccc1OCc1ccccc1 Show InChI InChI=1S/C20H22N4O2/c1-2-25-18-11-15(10-16-12-23-20(22)24-19(16)21)8-9-17(18)26-13-14-6-4-3-5-7-14/h3-9,11-12H,2,10,13H2,1H3,(H4,21,22,23,24)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.65E+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 In vitro antimalarial activity against Plasmodium falciparum Vl/S strain with quadruple mutation (N51I + C59R + S108N + I164L) DHFR				J Med Chem 47: 345-54 (2004) Article DOI: 10.1021/jm0303352 BindingDB Entry DOI: 10.7270/Q237784Q
					More data for this Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1 (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50110758 (5-(4-(benzyloxy)-3-ethoxybenzyl)pyrimidine-2,4-dia...) Show SMILES CCOc1cc(Cc2cnc(N)nc2N)ccc1OCc1ccccc1 Show InChI InChI=1S/C20H22N4O2/c1-2-25-18-11-15(10-16-12-23-20(22)24-19(16)21)8-9-17(18)26-13-14-6-4-3-5-7-14/h3-9,11-12H,2,10,13H2,1H3,(H4,21,22,23,24)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.44E+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 In vitro antimalarial activity against Plasmodium falciparum Csl-2 strain with triple mutation (C59R + S108N + I164L) DHFR				J Med Chem 47: 345-54 (2004) Article DOI: 10.1021/jm0303352 BindingDB Entry DOI: 10.7270/Q237784Q
					More data for this Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1 (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50110758 (5-(4-(benzyloxy)-3-ethoxybenzyl)pyrimidine-2,4-dia...) Show SMILES CCOc1cc(Cc2cnc(N)nc2N)ccc1OCc1ccccc1 Show InChI InChI=1S/C20H22N4O2/c1-2-25-18-11-15(10-16-12-23-20(22)24-19(16)21)8-9-17(18)26-13-14-6-4-3-5-7-14/h3-9,11-12H,2,10,13H2,1H3,(H4,21,22,23,24)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.66E+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 In vitro antimalarial activity against Plasmodium falciparum K1CB1 strain with double mutation (C59R + S108N) DHFR				J Med Chem 47: 345-54 (2004) Article DOI: 10.1021/jm0303352 BindingDB Entry DOI: 10.7270/Q237784Q
					More data for this Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1 (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50110758 (5-(4-(benzyloxy)-3-ethoxybenzyl)pyrimidine-2,4-dia...) Show SMILES CCOc1cc(Cc2cnc(N)nc2N)ccc1OCc1ccccc1 Show InChI InChI=1S/C20H22N4O2/c1-2-25-18-11-15(10-16-12-23-20(22)24-19(16)21)8-9-17(18)26-13-14-6-4-3-5-7-14/h3-9,11-12H,2,10,13H2,1H3,(H4,21,22,23,24)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	120	n/a	n/a	n/a	n/a	n/a	n/a
National Center for Genetic Engineering and Biotechnology Curated by ChEMBL					Assay Description In vitro antimalarial activity against Plasmodium falciparum Csl-2 strain with triple mutation (C59R + S108N + I164L) DHFR, relative to trimethoprim				J Med Chem 47: 345-54 (2004) Article DOI: 10.1021/jm0303352 BindingDB Entry DOI: 10.7270/Q237784Q
					More data for this Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1 (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50110758 (5-(4-(benzyloxy)-3-ethoxybenzyl)pyrimidine-2,4-dia...) Show SMILES CCOc1cc(Cc2cnc(N)nc2N)ccc1OCc1ccccc1 Show InChI InChI=1S/C20H22N4O2/c1-2-25-18-11-15(10-16-12-23-20(22)24-19(16)21)8-9-17(18)26-13-14-6-4-3-5-7-14/h3-9,11-12H,2,10,13H2,1H3,(H4,21,22,23,24)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	120	n/a	n/a	n/a	n/a	n/a	n/a
National Center for Genetic Engineering and Biotechnology Curated by ChEMBL					Assay Description In vitro antimalarial activity against Plasmodium falciparum K1CB1 strain with double mutation (C59R + S108N) DHFR, relative to trimethoprim				J Med Chem 47: 345-54 (2004) Article DOI: 10.1021/jm0303352 BindingDB Entry DOI: 10.7270/Q237784Q
					More data for this Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1 (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50110758 (5-(4-(benzyloxy)-3-ethoxybenzyl)pyrimidine-2,4-dia...) Show SMILES CCOc1cc(Cc2cnc(N)nc2N)ccc1OCc1ccccc1 Show InChI InChI=1S/C20H22N4O2/c1-2-25-18-11-15(10-16-12-23-20(22)24-19(16)21)8-9-17(18)26-13-14-6-4-3-5-7-14/h3-9,11-12H,2,10,13H2,1H3,(H4,21,22,23,24)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	70	n/a	n/a	n/a	n/a	n/a	n/a
National Center for Genetic Engineering and Biotechnology Curated by ChEMBL					Assay Description In vitro antimalarial activity against Plasmodium falciparum TM4/8.2 strain with wild type DHFR, relative to trimethoprim				J Med Chem 47: 345-54 (2004) Article DOI: 10.1021/jm0303352 BindingDB Entry DOI: 10.7270/Q237784Q
					More data for this Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1 (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50110758 (5-(4-(benzyloxy)-3-ethoxybenzyl)pyrimidine-2,4-dia...) Show SMILES CCOc1cc(Cc2cnc(N)nc2N)ccc1OCc1ccccc1 Show InChI InChI=1S/C20H22N4O2/c1-2-25-18-11-15(10-16-12-23-20(22)24-19(16)21)8-9-17(18)26-13-14-6-4-3-5-7-14/h3-9,11-12H,2,10,13H2,1H3,(H4,21,22,23,24)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	1.66E+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
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1 (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50110758 (5-(4-(benzyloxy)-3-ethoxybenzyl)pyrimidine-2,4-dia...) Show SMILES CCOc1cc(Cc2cnc(N)nc2N)ccc1OCc1ccccc1 Show InChI InChI=1S/C20H22N4O2/c1-2-25-18-11-15(10-16-12-23-20(22)24-19(16)21)8-9-17(18)26-13-14-6-4-3-5-7-14/h3-9,11-12H,2,10,13H2,1H3,(H4,21,22,23,24)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	470	n/a	n/a	n/a	n/a	n/a	n/a
National Center for Genetic Engineering and Biotechnology Curated by ChEMBL					Assay Description In vitro antimalarial activity against Plasmodium falciparum TM4/8.2 strain with wild type DHFR				J Med Chem 47: 345-54 (2004) Article DOI: 10.1021/jm0303352 BindingDB Entry DOI: 10.7270/Q237784Q
					More data for this Ligand-Target Pair