Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 306.3 BDBM50138687Purchase

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 15 hits in this display   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Dihydrofolate reductase (Escherichia coli)	BDBM50138687 (5-(4-(benzyloxy)benzyl)pyrimidine-2,4-diamine | 5-...) Show SMILES Nc1ncc(Cc2ccc(OCc3ccccc3)cc2)c(N)n1 Show InChI InChI=1S/C18H18N4O/c19-17-15(11-21-18(20)22-17)10-13-6-8-16(9-7-13)23-12-14-4-2-1-3-5-14/h1-9,11H,10,12H2,(H4,19,20,21,22)	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	PubMed	2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Beijing Medical University Curated by ChEMBL					Assay Description Apparent inhibitory (log 1/Ki) activity against Escherichia coli dihydrofolate reductase				J Med Chem 31: 366-70 (1988) BindingDB Entry DOI: 10.7270/Q2BV7JTC
					More data for this Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50138687 (5-(4-(benzyloxy)benzyl)pyrimidine-2,4-diamine | 5-...) Show SMILES Nc1ncc(Cc2ccc(OCc3ccccc3)cc2)c(N)n1 Show InChI InChI=1S/C18H18N4O/c19-17-15(11-21-18(20)22-17)10-13-6-8-16(9-7-13)23-12-14-4-2-1-3-5-14/h1-9,11H,10,12H2,(H4,19,20,21,22)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	6.5	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
Bifunctional dihydrofolate reductase-thymidylate synthase (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50138687 (5-(4-(benzyloxy)benzyl)pyrimidine-2,4-diamine | 5-...) Show SMILES Nc1ncc(Cc2ccc(OCc3ccccc3)cc2)c(N)n1 Show InChI InChI=1S/C18H18N4O/c19-17-15(11-21-18(20)22-17)10-13-6-8-16(9-7-13)23-12-14-4-2-1-3-5-14/h1-9,11H,10,12H2,(H4,19,20,21,22)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	101	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)	BDBM50138687 (5-(4-(benzyloxy)benzyl)pyrimidine-2,4-diamine | 5-...) Show SMILES Nc1ncc(Cc2ccc(OCc3ccccc3)cc2)c(N)n1 Show InChI InChI=1S/C18H18N4O/c19-17-15(11-21-18(20)22-17)10-13-6-8-16(9-7-13)23-12-14-4-2-1-3-5-14/h1-9,11H,10,12H2,(H4,19,20,21,22)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	PubMed	129	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)	BDBM50138687 (5-(4-(benzyloxy)benzyl)pyrimidine-2,4-diamine | 5-...) Show SMILES Nc1ncc(Cc2ccc(OCc3ccccc3)cc2)c(N)n1 Show InChI InChI=1S/C18H18N4O/c19-17-15(11-21-18(20)22-17)10-13-6-8-16(9-7-13)23-12-14-4-2-1-3-5-14/h1-9,11H,10,12H2,(H4,19,20,21,22)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	PubMed	447	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
Bifunctional dihydrofolate reductase-thymidylate synthase (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50138687 (5-(4-(benzyloxy)benzyl)pyrimidine-2,4-diamine | 5-...) Show SMILES Nc1ncc(Cc2ccc(OCc3ccccc3)cc2)c(N)n1 Show InChI InChI=1S/C18H18N4O/c19-17-15(11-21-18(20)22-17)10-13-6-8-16(9-7-13)23-12-14-4-2-1-3-5-14/h1-9,11H,10,12H2,(H4,19,20,21,22)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	994	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
Bifunctional dihydrofolate reductase-thymidylate synthase (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50138687 (5-(4-(benzyloxy)benzyl)pyrimidine-2,4-diamine | 5-...) Show SMILES Nc1ncc(Cc2ccc(OCc3ccccc3)cc2)c(N)n1 Show InChI InChI=1S/C18H18N4O/c19-17-15(11-21-18(20)22-17)10-13-6-8-16(9-7-13)23-12-14-4-2-1-3-5-14/h1-9,11H,10,12H2,(H4,19,20,21,22)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	4.64E+3	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 (Gallus gallus (Chicken))	BDBM50138687 (5-(4-(benzyloxy)benzyl)pyrimidine-2,4-diamine | 5-...) Show SMILES Nc1ncc(Cc2ccc(OCc3ccccc3)cc2)c(N)n1 Show InChI InChI=1S/C18H18N4O/c19-17-15(11-21-18(20)22-17)10-13-6-8-16(9-7-13)23-12-14-4-2-1-3-5-14/h1-9,11H,10,12H2,(H4,19,20,21,22)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	PubMed	1.48E+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
Bifunctional dihydrofolate reductase-thymidylate synthase (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50138687 (5-(4-(benzyloxy)benzyl)pyrimidine-2,4-diamine | 5-...) Show SMILES Nc1ncc(Cc2ccc(OCc3ccccc3)cc2)c(N)n1 Show InChI InChI=1S/C18H18N4O/c19-17-15(11-21-18(20)22-17)10-13-6-8-16(9-7-13)23-12-14-4-2-1-3-5-14/h1-9,11H,10,12H2,(H4,19,20,21,22)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	130	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
Bifunctional dihydrofolate reductase-thymidylate synthase (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50138687 (5-(4-(benzyloxy)benzyl)pyrimidine-2,4-diamine | 5-...) Show SMILES Nc1ncc(Cc2ccc(OCc3ccccc3)cc2)c(N)n1 Show InChI InChI=1S/C18H18N4O/c19-17-15(11-21-18(20)22-17)10-13-6-8-16(9-7-13)23-12-14-4-2-1-3-5-14/h1-9,11H,10,12H2,(H4,19,20,21,22)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	130	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
Bifunctional dihydrofolate reductase-thymidylate synthase (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50138687 (5-(4-(benzyloxy)benzyl)pyrimidine-2,4-diamine | 5-...) Show SMILES Nc1ncc(Cc2ccc(OCc3ccccc3)cc2)c(N)n1 Show InChI InChI=1S/C18H18N4O/c19-17-15(11-21-18(20)22-17)10-13-6-8-16(9-7-13)23-12-14-4-2-1-3-5-14/h1-9,11H,10,12H2,(H4,19,20,21,22)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	2.27E+3	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
Bifunctional dihydrofolate reductase-thymidylate synthase (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50138687 (5-(4-(benzyloxy)benzyl)pyrimidine-2,4-diamine | 5-...) Show SMILES Nc1ncc(Cc2ccc(OCc3ccccc3)cc2)c(N)n1 Show InChI InChI=1S/C18H18N4O/c19-17-15(11-21-18(20)22-17)10-13-6-8-16(9-7-13)23-12-14-4-2-1-3-5-14/h1-9,11H,10,12H2,(H4,19,20,21,22)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.52E+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 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
Bifunctional dihydrofolate reductase-thymidylate synthase (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50138687 (5-(4-(benzyloxy)benzyl)pyrimidine-2,4-diamine | 5-...) Show SMILES Nc1ncc(Cc2ccc(OCc3ccccc3)cc2)c(N)n1 Show InChI InChI=1S/C18H18N4O/c19-17-15(11-21-18(20)22-17)10-13-6-8-16(9-7-13)23-12-14-4-2-1-3-5-14/h1-9,11H,10,12H2,(H4,19,20,21,22)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.53E+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
Bifunctional dihydrofolate reductase-thymidylate synthase (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50138687 (5-(4-(benzyloxy)benzyl)pyrimidine-2,4-diamine | 5-...) Show SMILES Nc1ncc(Cc2ccc(OCc3ccccc3)cc2)c(N)n1 Show InChI InChI=1S/C18H18N4O/c19-17-15(11-21-18(20)22-17)10-13-6-8-16(9-7-13)23-12-14-4-2-1-3-5-14/h1-9,11H,10,12H2,(H4,19,20,21,22)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.71E+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
Bifunctional dihydrofolate reductase-thymidylate synthase (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50138687 (5-(4-(benzyloxy)benzyl)pyrimidine-2,4-diamine | 5-...) Show SMILES Nc1ncc(Cc2ccc(OCc3ccccc3)cc2)c(N)n1 Show InChI InChI=1S/C18H18N4O/c19-17-15(11-21-18(20)22-17)10-13-6-8-16(9-7-13)23-12-14-4-2-1-3-5-14/h1-9,11H,10,12H2,(H4,19,20,21,22)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	2.15E+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