BDBM50110761 5-[4-Benzyloxy-3-(3,4,5-trimethoxy-benzyloxy)-benzyl]-pyrimidine-2,4-diamine::CHEMBL280410

SMILES: COc1cc(COc2cc(Cc3cnc(N)nc3N)ccc2OCc2ccccc2)cc(OC)c1OC

InChI Key: InChIKey=BZOMCHHVNZCETR-UHFFFAOYSA-N

Data: 3 KI  1 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 4 hits for monomerid = 50110761   

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))	BDBM50110761 (5-[4-Benzyloxy-3-(3,4,5-trimethoxy-benzyloxy)-benz...) Show SMILES COc1cc(COc2cc(Cc3cnc(N)nc3N)ccc2OCc2ccccc2)cc(OC)c1OC Show InChI InChI=1S/C28H30N4O5/c1-33-24-13-20(14-25(34-2)26(24)35-3)17-37-23-12-19(11-21-15-31-28(30)32-27(21)29)9-10-22(23)36-16-18-7-5-4-6-8-18/h4-10,12-15H,11,16-17H2,1-3H3,(H4,29,30,31,32)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	12.1	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))	BDBM50110761 (5-[4-Benzyloxy-3-(3,4,5-trimethoxy-benzyloxy)-benz...) Show SMILES COc1cc(COc2cc(Cc3cnc(N)nc3N)ccc2OCc2ccccc2)cc(OC)c1OC Show InChI InChI=1S/C28H30N4O5/c1-33-24-13-20(14-25(34-2)26(24)35-3)17-37-23-12-19(11-21-15-31-28(30)32-27(21)29)9-10-22(23)36-16-18-7-5-4-6-8-18/h4-10,12-15H,11,16-17H2,1-3H3,(H4,29,30,31,32)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	180	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))	BDBM50110761 (5-[4-Benzyloxy-3-(3,4,5-trimethoxy-benzyloxy)-benz...) Show SMILES COc1cc(COc2cc(Cc3cnc(N)nc3N)ccc2OCc2ccccc2)cc(OC)c1OC Show InChI InChI=1S/C28H30N4O5/c1-33-24-13-20(14-25(34-2)26(24)35-3)17-37-23-12-19(11-21-15-31-28(30)32-27(21)29)9-10-22(23)36-16-18-7-5-4-6-8-18/h4-10,12-15H,11,16-17H2,1-3H3,(H4,29,30,31,32)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	503	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))	BDBM50110761 (5-[4-Benzyloxy-3-(3,4,5-trimethoxy-benzyloxy)-benz...) Show SMILES COc1cc(COc2cc(Cc3cnc(N)nc3N)ccc2OCc2ccccc2)cc(OC)c1OC Show InChI InChI=1S/C28H30N4O5/c1-33-24-13-20(14-25(34-2)26(24)35-3)17-37-23-12-19(11-21-15-31-28(30)32-27(21)29)9-10-22(23)36-16-18-7-5-4-6-8-18/h4-10,12-15H,11,16-17H2,1-3H3,(H4,29,30,31,32)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.75E+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