BDBM50110775 5-Benzo[1,3]dioxol-5-yl-6-ethyl-pyrimidine-2,4-diamine::CHEMBL434771

SMILES: CCc1nc(N)nc(N)c1-c1ccc2OCOc2c1

InChI Key: InChIKey=PHDBSFMHZZSTHJ-UHFFFAOYSA-N

Data: 8 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 9 hits for monomerid = 50110775   

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))	BDBM50110775 (5-Benzo[1,3]dioxol-5-yl-6-ethyl-pyrimidine-2,4-dia...) Show SMILES CCc1nc(N)nc(N)c1-c1ccc2OCOc2c1 Show InChI InChI=1S/C13H14N4O2/c1-2-8-11(12(14)17-13(15)16-8)7-3-4-9-10(5-7)19-6-18-9/h3-5H,2,6H2,1H3,(H4,14,15,16,17)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.10	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 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))	BDBM50110775 (5-Benzo[1,3]dioxol-5-yl-6-ethyl-pyrimidine-2,4-dia...) Show SMILES CCc1nc(N)nc(N)c1-c1ccc2OCOc2c1 Show InChI InChI=1S/C13H14N4O2/c1-2-8-11(12(14)17-13(15)16-8)7-3-4-9-10(5-7)19-6-18-9/h3-5H,2,6H2,1H3,(H4,14,15,16,17)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Università di Modena e Reggio Emilia Curated by ChEMBL					Assay Description Inhibition constant against Plasmodium falciparum dihydrofolate reductase				J Med Chem 47: 4258-67 (2004) Checked by Author Article DOI: 10.1021/jm040769c BindingDB Entry DOI: 10.7270/Q2HH6JKZ
					More data for this Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1 (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50110775 (5-Benzo[1,3]dioxol-5-yl-6-ethyl-pyrimidine-2,4-dia...) Show SMILES CCc1nc(N)nc(N)c1-c1ccc2OCOc2c1 Show InChI InChI=1S/C13H14N4O2/c1-2-8-11(12(14)17-13(15)16-8)7-3-4-9-10(5-7)19-6-18-9/h3-5H,2,6H2,1H3,(H4,14,15,16,17)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.10	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 Binding affinity towards wild-type dihydrofolate reductase of Plasmodium falciparum.				J Med Chem 47: 673-80 (2004) Article DOI: 10.1021/jm030165t BindingDB Entry DOI: 10.7270/Q2ST7P8J
					More data for this Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1 (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50110775 (5-Benzo[1,3]dioxol-5-yl-6-ethyl-pyrimidine-2,4-dia...) Show SMILES CCc1nc(N)nc(N)c1-c1ccc2OCOc2c1 Show InChI InChI=1S/C13H14N4O2/c1-2-8-11(12(14)17-13(15)16-8)7-3-4-9-10(5-7)19-6-18-9/h3-5H,2,6H2,1H3,(H4,14,15,16,17)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	8.30	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 Binding affinity towards mutant dihydrofolate reductase (N51I+C59R+S108N DHFR) of Plasmodium falciparum				J Med Chem 47: 673-80 (2004) Article DOI: 10.1021/jm030165t BindingDB Entry DOI: 10.7270/Q2ST7P8J
					More data for this Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1 (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50110775 (5-Benzo[1,3]dioxol-5-yl-6-ethyl-pyrimidine-2,4-dia...) Show SMILES CCc1nc(N)nc(N)c1-c1ccc2OCOc2c1 Show InChI InChI=1S/C13H14N4O2/c1-2-8-11(12(14)17-13(15)16-8)7-3-4-9-10(5-7)19-6-18-9/h3-5H,2,6H2,1H3,(H4,14,15,16,17)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	17.2	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))	BDBM50110775 (5-Benzo[1,3]dioxol-5-yl-6-ethyl-pyrimidine-2,4-dia...) Show SMILES CCc1nc(N)nc(N)c1-c1ccc2OCOc2c1 Show InChI InChI=1S/C13H14N4O2/c1-2-8-11(12(14)17-13(15)16-8)7-3-4-9-10(5-7)19-6-18-9/h3-5H,2,6H2,1H3,(H4,14,15,16,17)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	34.6	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))	BDBM50110775 (5-Benzo[1,3]dioxol-5-yl-6-ethyl-pyrimidine-2,4-dia...) Show SMILES CCc1nc(N)nc(N)c1-c1ccc2OCOc2c1 Show InChI InChI=1S/C13H14N4O2/c1-2-8-11(12(14)17-13(15)16-8)7-3-4-9-10(5-7)19-6-18-9/h3-5H,2,6H2,1H3,(H4,14,15,16,17)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	121	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 Binding affinity towards mutant dihydrofolate reductase (C59R+S108N+I164L DHFR) of Plasmodium falciparum				J Med Chem 47: 673-80 (2004) Article DOI: 10.1021/jm030165t BindingDB Entry DOI: 10.7270/Q2ST7P8J
					More data for this Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1 (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50110775 (5-Benzo[1,3]dioxol-5-yl-6-ethyl-pyrimidine-2,4-dia...) Show SMILES CCc1nc(N)nc(N)c1-c1ccc2OCOc2c1 Show InChI InChI=1S/C13H14N4O2/c1-2-8-11(12(14)17-13(15)16-8)7-3-4-9-10(5-7)19-6-18-9/h3-5H,2,6H2,1H3,(H4,14,15,16,17)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	269	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 Binding affinity towards mutant dihydrofolate reductase (N51I+C59R+S108N+I164L DHFR) of Plasmodium falciparum				J Med Chem 47: 673-80 (2004) Article DOI: 10.1021/jm030165t BindingDB Entry DOI: 10.7270/Q2ST7P8J
					More data for this Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1 (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50110775 (5-Benzo[1,3]dioxol-5-yl-6-ethyl-pyrimidine-2,4-dia...) Show SMILES CCc1nc(N)nc(N)c1-c1ccc2OCOc2c1 Show InChI InChI=1S/C13H14N4O2/c1-2-8-11(12(14)17-13(15)16-8)7-3-4-9-10(5-7)19-6-18-9/h3-5H,2,6H2,1H3,(H4,14,15,16,17)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	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 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