Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 438.5 BDBM50138689

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

Found 4 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
Bifunctional dihydrofolate reductase-thymidylate synthase (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50138689 (5-{3-Methoxy-4-[3-(3-phenoxy-propoxy)-propoxy]-ben...) Show SMILES COc1cc(Cc2cnc(N)nc2N)ccc1OCCCOCCCOc1ccccc1 Show InChI InChI=1S/C24H30N4O4/c1-29-22-16-18(15-19-17-27-24(26)28-23(19)25)9-10-21(22)32-14-6-12-30-11-5-13-31-20-7-3-2-4-8-20/h2-4,7-10,16-17H,5-6,11-15H2,1H3,(H4,25,26,27,28)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.80	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))	BDBM50138689 (5-{3-Methoxy-4-[3-(3-phenoxy-propoxy)-propoxy]-ben...) Show SMILES COc1cc(Cc2cnc(N)nc2N)ccc1OCCCOCCCOc1ccccc1 Show InChI InChI=1S/C24H30N4O4/c1-29-22-16-18(15-19-17-27-24(26)28-23(19)25)9-10-21(22)32-14-6-12-30-11-5-13-31-20-7-3-2-4-8-20/h2-4,7-10,16-17H,5-6,11-15H2,1H3,(H4,25,26,27,28)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	154	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
Bifunctional dihydrofolate reductase-thymidylate synthase (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50138689 (5-{3-Methoxy-4-[3-(3-phenoxy-propoxy)-propoxy]-ben...) Show SMILES COc1cc(Cc2cnc(N)nc2N)ccc1OCCCOCCCOc1ccccc1 Show InChI InChI=1S/C24H30N4O4/c1-29-22-16-18(15-19-17-27-24(26)28-23(19)25)9-10-21(22)32-14-6-12-30-11-5-13-31-20-7-3-2-4-8-20/h2-4,7-10,16-17H,5-6,11-15H2,1H3,(H4,25,26,27,28)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	425	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))	BDBM50138689 (5-{3-Methoxy-4-[3-(3-phenoxy-propoxy)-propoxy]-ben...) Show SMILES COc1cc(Cc2cnc(N)nc2N)ccc1OCCCOCCCOc1ccccc1 Show InChI InChI=1S/C24H30N4O4/c1-29-22-16-18(15-19-17-27-24(26)28-23(19)25)9-10-21(22)32-14-6-12-30-11-5-13-31-20-7-3-2-4-8-20/h2-4,7-10,16-17H,5-6,11-15H2,1H3,(H4,25,26,27,28)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.19E+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