BDBM50138690 5-(4-(benzyloxy)-3-methoxybenzyl)-6-ethylpyrimidine-2,4-diamine::5-(4-Benzyloxy-3-methoxy-benzyl)-6-ethyl-pyrimidine-2,4-diamine::CHEMBL118602

SMILES: CCc1nc(N)nc(N)c1Cc1ccc(OCc2ccccc2)c(OC)c1

InChI Key: InChIKey=HINDTDSSQJLTID-UHFFFAOYSA-N

Data: 4 KI  7 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 11 hits for monomerid = 50138690   

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))	BDBM50138690 (5-(4-(benzyloxy)-3-methoxybenzyl)-6-ethylpyrimidin...) Show SMILES CCc1nc(N)nc(N)c1Cc1ccc(OCc2ccccc2)c(OC)c1 Show InChI InChI=1S/C21H24N4O2/c1-3-17-16(20(22)25-21(23)24-17)11-15-9-10-18(19(12-15)26-2)27-13-14-7-5-4-6-8-14/h4-10,12H,3,11,13H2,1-2H3,(H4,22,23,24,25)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.5	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
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1 (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50138690 (5-(4-(benzyloxy)-3-methoxybenzyl)-6-ethylpyrimidin...) Show SMILES CCc1nc(N)nc(N)c1Cc1ccc(OCc2ccccc2)c(OC)c1 Show InChI InChI=1S/C21H24N4O2/c1-3-17-16(20(22)25-21(23)24-17)11-15-9-10-18(19(12-15)26-2)27-13-14-7-5-4-6-8-14/h4-10,12H,3,11,13H2,1-2H3,(H4,22,23,24,25)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	60.1	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 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-Thymidylate Synthase (DHFR-TS) Mutant KICB1 (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50138690 (5-(4-(benzyloxy)-3-methoxybenzyl)-6-ethylpyrimidin...) Show SMILES CCc1nc(N)nc(N)c1Cc1ccc(OCc2ccccc2)c(OC)c1 Show InChI InChI=1S/C21H24N4O2/c1-3-17-16(20(22)25-21(23)24-17)11-15-9-10-18(19(12-15)26-2)27-13-14-7-5-4-6-8-14/h4-10,12H,3,11,13H2,1-2H3,(H4,22,23,24,25)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	733	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-Thymidylate Synthase (DHFR-TS) Mutant KICB1 (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50138690 (5-(4-(benzyloxy)-3-methoxybenzyl)-6-ethylpyrimidin...) Show SMILES CCc1nc(N)nc(N)c1Cc1ccc(OCc2ccccc2)c(OC)c1 Show InChI InChI=1S/C21H24N4O2/c1-3-17-16(20(22)25-21(23)24-17)11-15-9-10-18(19(12-15)26-2)27-13-14-7-5-4-6-8-14/h4-10,12H,3,11,13H2,1-2H3,(H4,22,23,24,25)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.74E+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 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
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1 (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50138690 (5-(4-(benzyloxy)-3-methoxybenzyl)-6-ethylpyrimidin...) Show SMILES CCc1nc(N)nc(N)c1Cc1ccc(OCc2ccccc2)c(OC)c1 Show InChI InChI=1S/C21H24N4O2/c1-3-17-16(20(22)25-21(23)24-17)11-15-9-10-18(19(12-15)26-2)27-13-14-7-5-4-6-8-14/h4-10,12H,3,11,13H2,1-2H3,(H4,22,23,24,25)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	120	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
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1 (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50138690 (5-(4-(benzyloxy)-3-methoxybenzyl)-6-ethylpyrimidin...) Show SMILES CCc1nc(N)nc(N)c1Cc1ccc(OCc2ccccc2)c(OC)c1 Show InChI InChI=1S/C21H24N4O2/c1-3-17-16(20(22)25-21(23)24-17)11-15-9-10-18(19(12-15)26-2)27-13-14-7-5-4-6-8-14/h4-10,12H,3,11,13H2,1-2H3,(H4,22,23,24,25)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.63E+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
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1 (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50138690 (5-(4-(benzyloxy)-3-methoxybenzyl)-6-ethylpyrimidin...) Show SMILES CCc1nc(N)nc(N)c1Cc1ccc(OCc2ccccc2)c(OC)c1 Show InChI InChI=1S/C21H24N4O2/c1-3-17-16(20(22)25-21(23)24-17)11-15-9-10-18(19(12-15)26-2)27-13-14-7-5-4-6-8-14/h4-10,12H,3,11,13H2,1-2H3,(H4,22,23,24,25)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	760	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
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1 (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50138690 (5-(4-(benzyloxy)-3-methoxybenzyl)-6-ethylpyrimidin...) Show SMILES CCc1nc(N)nc(N)c1Cc1ccc(OCc2ccccc2)c(OC)c1 Show InChI InChI=1S/C21H24N4O2/c1-3-17-16(20(22)25-21(23)24-17)11-15-9-10-18(19(12-15)26-2)27-13-14-7-5-4-6-8-14/h4-10,12H,3,11,13H2,1-2H3,(H4,22,23,24,25)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.06E+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				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-Thymidylate Synthase (DHFR-TS) Mutant KICB1 (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50138690 (5-(4-(benzyloxy)-3-methoxybenzyl)-6-ethylpyrimidin...) Show SMILES CCc1nc(N)nc(N)c1Cc1ccc(OCc2ccccc2)c(OC)c1 Show InChI InChI=1S/C21H24N4O2/c1-3-17-16(20(22)25-21(23)24-17)11-15-9-10-18(19(12-15)26-2)27-13-14-7-5-4-6-8-14/h4-10,12H,3,11,13H2,1-2H3,(H4,22,23,24,25)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.13E+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
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1 (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50138690 (5-(4-(benzyloxy)-3-methoxybenzyl)-6-ethylpyrimidin...) Show SMILES CCc1nc(N)nc(N)c1Cc1ccc(OCc2ccccc2)c(OC)c1 Show InChI InChI=1S/C21H24N4O2/c1-3-17-16(20(22)25-21(23)24-17)11-15-9-10-18(19(12-15)26-2)27-13-14-7-5-4-6-8-14/h4-10,12H,3,11,13H2,1-2H3,(H4,22,23,24,25)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.37E+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 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
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1 (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50138690 (5-(4-(benzyloxy)-3-methoxybenzyl)-6-ethylpyrimidin...) Show SMILES CCc1nc(N)nc(N)c1Cc1ccc(OCc2ccccc2)c(OC)c1 Show InChI InChI=1S/C21H24N4O2/c1-3-17-16(20(22)25-21(23)24-17)11-15-9-10-18(19(12-15)26-2)27-13-14-7-5-4-6-8-14/h4-10,12H,3,11,13H2,1-2H3,(H4,22,23,24,25)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	50	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