BDBM50110763 5-{4-[3-(2,4,5-Trichloro-phenoxy)-propoxy]-benzyl}-pyrimidine-2,4-diamine::CHEMBL25112

SMILES: Nc1ncc(Cc2ccc(OCCCOc3cc(Cl)c(Cl)cc3Cl)cc2)c(N)n1

InChI Key: InChIKey=DALRJXBMZMHUGY-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 = 50110763   

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))	BDBM50110763 (5-{4-[3-(2,4,5-Trichloro-phenoxy)-propoxy]-benzyl}...) Show SMILES Nc1ncc(Cc2ccc(OCCCOc3cc(Cl)c(Cl)cc3Cl)cc2)c(N)n1 Show InChI InChI=1S/C20H19Cl3N4O2/c21-15-9-17(23)18(10-16(15)22)29-7-1-6-28-14-4-2-12(3-5-14)8-13-11-26-20(25)27-19(13)24/h2-5,9-11H,1,6-8H2,(H4,24,25,26,27)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	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))	BDBM50110763 (5-{4-[3-(2,4,5-Trichloro-phenoxy)-propoxy]-benzyl}...) Show SMILES Nc1ncc(Cc2ccc(OCCCOc3cc(Cl)c(Cl)cc3Cl)cc2)c(N)n1 Show InChI InChI=1S/C20H19Cl3N4O2/c21-15-9-17(23)18(10-16(15)22)29-7-1-6-28-14-4-2-12(3-5-14)8-13-11-26-20(25)27-19(13)24/h2-5,9-11H,1,6-8H2,(H4,24,25,26,27)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	23.5	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 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))	BDBM50110763 (5-{4-[3-(2,4,5-Trichloro-phenoxy)-propoxy]-benzyl}...) Show SMILES Nc1ncc(Cc2ccc(OCCCOc3cc(Cl)c(Cl)cc3Cl)cc2)c(N)n1 Show InChI InChI=1S/C20H19Cl3N4O2/c21-15-9-17(23)18(10-16(15)22)29-7-1-6-28-14-4-2-12(3-5-14)8-13-11-26-20(25)27-19(13)24/h2-5,9-11H,1,6-8H2,(H4,24,25,26,27)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	39.1	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 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))	BDBM50110763 (5-{4-[3-(2,4,5-Trichloro-phenoxy)-propoxy]-benzyl}...) Show SMILES Nc1ncc(Cc2ccc(OCCCOc3cc(Cl)c(Cl)cc3Cl)cc2)c(N)n1 Show InChI InChI=1S/C20H19Cl3N4O2/c21-15-9-17(23)18(10-16(15)22)29-7-1-6-28-14-4-2-12(3-5-14)8-13-11-26-20(25)27-19(13)24/h2-5,9-11H,1,6-8H2,(H4,24,25,26,27)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	n/a	n/a	3.50E+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 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