Compile Data Set for Download or QSAR

Found 15 hits Enz. Inhib. hit(s) with Target = 'Bifunctional dihydrofolate reductase-thymidylate synthase' and Ligand = 'BDBM50110752'   

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))	BDBM50110752 (5-(4-(3,4,5-trimethoxybenzyloxy)benzyl)pyrimidine-...) Show SMILES COc1cc(COc2ccc(Cc3cnc(N)nc3N)cc2)cc(OC)c1OC Show InChI InChI=1S/C21H24N4O4/c1-26-17-9-14(10-18(27-2)19(17)28-3)12-29-16-6-4-13(5-7-16)8-15-11-24-21(23)25-20(15)22/h4-7,9-11H,8,12H2,1-3H3,(H4,22,23,24,25)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.30	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 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
Bifunctional dihydrofolate reductase-thymidylate synthase (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50110752 (5-(4-(3,4,5-trimethoxybenzyloxy)benzyl)pyrimidine-...) Show SMILES COc1cc(COc2ccc(Cc3cnc(N)nc3N)cc2)cc(OC)c1OC Show InChI InChI=1S/C21H24N4O4/c1-26-17-9-14(10-18(27-2)19(17)28-3)12-29-16-6-4-13(5-7-16)8-15-11-24-21(23)25-20(15)22/h4-7,9-11H,8,12H2,1-3H3,(H4,22,23,24,25)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.30	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 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))	BDBM50110752 (5-(4-(3,4,5-trimethoxybenzyloxy)benzyl)pyrimidine-...) Show SMILES COc1cc(COc2ccc(Cc3cnc(N)nc3N)cc2)cc(OC)c1OC Show InChI InChI=1S/C21H24N4O4/c1-26-17-9-14(10-18(27-2)19(17)28-3)12-29-16-6-4-13(5-7-16)8-15-11-24-21(23)25-20(15)22/h4-7,9-11H,8,12H2,1-3H3,(H4,22,23,24,25)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	3.30	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 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
Bifunctional dihydrofolate reductase-thymidylate synthase (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50110752 (5-(4-(3,4,5-trimethoxybenzyloxy)benzyl)pyrimidine-...) Show SMILES COc1cc(COc2ccc(Cc3cnc(N)nc3N)cc2)cc(OC)c1OC Show InChI InChI=1S/C21H24N4O4/c1-26-17-9-14(10-18(27-2)19(17)28-3)12-29-16-6-4-13(5-7-16)8-15-11-24-21(23)25-20(15)22/h4-7,9-11H,8,12H2,1-3H3,(H4,22,23,24,25)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	5.20	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
Bifunctional dihydrofolate reductase-thymidylate synthase (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50110752 (5-(4-(3,4,5-trimethoxybenzyloxy)benzyl)pyrimidine-...) Show SMILES COc1cc(COc2ccc(Cc3cnc(N)nc3N)cc2)cc(OC)c1OC Show InChI InChI=1S/C21H24N4O4/c1-26-17-9-14(10-18(27-2)19(17)28-3)12-29-16-6-4-13(5-7-16)8-15-11-24-21(23)25-20(15)22/h4-7,9-11H,8,12H2,1-3H3,(H4,22,23,24,25)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	5.20	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))	BDBM50110752 (5-(4-(3,4,5-trimethoxybenzyloxy)benzyl)pyrimidine-...) Show SMILES COc1cc(COc2ccc(Cc3cnc(N)nc3N)cc2)cc(OC)c1OC Show InChI InChI=1S/C21H24N4O4/c1-26-17-9-14(10-18(27-2)19(17)28-3)12-29-16-6-4-13(5-7-16)8-15-11-24-21(23)25-20(15)22/h4-7,9-11H,8,12H2,1-3H3,(H4,22,23,24,25)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	76.5	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 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
Bifunctional dihydrofolate reductase-thymidylate synthase (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50110752 (5-(4-(3,4,5-trimethoxybenzyloxy)benzyl)pyrimidine-...) Show SMILES COc1cc(COc2ccc(Cc3cnc(N)nc3N)cc2)cc(OC)c1OC Show InChI InChI=1S/C21H24N4O4/c1-26-17-9-14(10-18(27-2)19(17)28-3)12-29-16-6-4-13(5-7-16)8-15-11-24-21(23)25-20(15)22/h4-7,9-11H,8,12H2,1-3H3,(H4,22,23,24,25)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	512	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))	BDBM50110752 (5-(4-(3,4,5-trimethoxybenzyloxy)benzyl)pyrimidine-...) Show SMILES COc1cc(COc2ccc(Cc3cnc(N)nc3N)cc2)cc(OC)c1OC Show InChI InChI=1S/C21H24N4O4/c1-26-17-9-14(10-18(27-2)19(17)28-3)12-29-16-6-4-13(5-7-16)8-15-11-24-21(23)25-20(15)22/h4-7,9-11H,8,12H2,1-3H3,(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	100	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
Bifunctional dihydrofolate reductase-thymidylate synthase (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50110752 (5-(4-(3,4,5-trimethoxybenzyloxy)benzyl)pyrimidine-...) Show SMILES COc1cc(COc2ccc(Cc3cnc(N)nc3N)cc2)cc(OC)c1OC Show InChI InChI=1S/C21H24N4O4/c1-26-17-9-14(10-18(27-2)19(17)28-3)12-29-16-6-4-13(5-7-16)8-15-11-24-21(23)25-20(15)22/h4-7,9-11H,8,12H2,1-3H3,(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	150	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
Bifunctional dihydrofolate reductase-thymidylate synthase (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50110752 (5-(4-(3,4,5-trimethoxybenzyloxy)benzyl)pyrimidine-...) Show SMILES COc1cc(COc2ccc(Cc3cnc(N)nc3N)cc2)cc(OC)c1OC Show InChI InChI=1S/C21H24N4O4/c1-26-17-9-14(10-18(27-2)19(17)28-3)12-29-16-6-4-13(5-7-16)8-15-11-24-21(23)25-20(15)22/h4-7,9-11H,8,12H2,1-3H3,(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	170	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
Bifunctional dihydrofolate reductase-thymidylate synthase (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50110752 (5-(4-(3,4,5-trimethoxybenzyloxy)benzyl)pyrimidine-...) Show SMILES COc1cc(COc2ccc(Cc3cnc(N)nc3N)cc2)cc(OC)c1OC Show InChI InChI=1S/C21H24N4O4/c1-26-17-9-14(10-18(27-2)19(17)28-3)12-29-16-6-4-13(5-7-16)8-15-11-24-21(23)25-20(15)22/h4-7,9-11H,8,12H2,1-3H3,(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	680	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
Bifunctional dihydrofolate reductase-thymidylate synthase (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50110752 (5-(4-(3,4,5-trimethoxybenzyloxy)benzyl)pyrimidine-...) Show SMILES COc1cc(COc2ccc(Cc3cnc(N)nc3N)cc2)cc(OC)c1OC Show InChI InChI=1S/C21H24N4O4/c1-26-17-9-14(10-18(27-2)19(17)28-3)12-29-16-6-4-13(5-7-16)8-15-11-24-21(23)25-20(15)22/h4-7,9-11H,8,12H2,1-3H3,(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	1.99E+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 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
Bifunctional dihydrofolate reductase-thymidylate synthase (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50110752 (5-(4-(3,4,5-trimethoxybenzyloxy)benzyl)pyrimidine-...) Show SMILES COc1cc(COc2ccc(Cc3cnc(N)nc3N)cc2)cc(OC)c1OC Show InChI InChI=1S/C21H24N4O4/c1-26-17-9-14(10-18(27-2)19(17)28-3)12-29-16-6-4-13(5-7-16)8-15-11-24-21(23)25-20(15)22/h4-7,9-11H,8,12H2,1-3H3,(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	1.99E+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
Bifunctional dihydrofolate reductase-thymidylate synthase (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50110752 (5-(4-(3,4,5-trimethoxybenzyloxy)benzyl)pyrimidine-...) Show SMILES COc1cc(COc2ccc(Cc3cnc(N)nc3N)cc2)cc(OC)c1OC Show InChI InChI=1S/C21H24N4O4/c1-26-17-9-14(10-18(27-2)19(17)28-3)12-29-16-6-4-13(5-7-16)8-15-11-24-21(23)25-20(15)22/h4-7,9-11H,8,12H2,1-3H3,(H4,22,23,24,25)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.99E+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
Bifunctional dihydrofolate reductase-thymidylate synthase (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50110752 (5-(4-(3,4,5-trimethoxybenzyloxy)benzyl)pyrimidine-...) Show SMILES COc1cc(COc2ccc(Cc3cnc(N)nc3N)cc2)cc(OC)c1OC Show InChI InChI=1S/C21H24N4O4/c1-26-17-9-14(10-18(27-2)19(17)28-3)12-29-16-6-4-13(5-7-16)8-15-11-24-21(23)25-20(15)22/h4-7,9-11H,8,12H2,1-3H3,(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	2.11E+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