Compile Data Set for Download or QSAR

Found 12 hits Enz. Inhib. hit(s) with Target = 'Bifunctional dihydrofolate reductase-thymidylate synthase' and Ligand = 'BDBM50138703'   

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))	BDBM50138703 (6-Ethyl-5-(3,4,5-trimethoxy-benzyl)-pyrimidine-2,4...) Show SMILES CCc1nc(N)nc(N)c1Cc1cc(OC)c(OC)c(OC)c1 Show InChI InChI=1S/C16H22N4O3/c1-5-11-10(15(17)20-16(18)19-11)6-9-7-12(21-2)14(23-4)13(8-9)22-3/h7-8H,5-6H2,1-4H3,(H4,17,18,19,20)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4.30	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))	BDBM50138703 (6-Ethyl-5-(3,4,5-trimethoxy-benzyl)-pyrimidine-2,4...) Show SMILES CCc1nc(N)nc(N)c1Cc1cc(OC)c(OC)c(OC)c1 Show InChI InChI=1S/C16H22N4O3/c1-5-11-10(15(17)20-16(18)19-11)6-9-7-12(21-2)14(23-4)13(8-9)22-3/h7-8H,5-6H2,1-4H3,(H4,17,18,19,20)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	116	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))	BDBM50138703 (6-Ethyl-5-(3,4,5-trimethoxy-benzyl)-pyrimidine-2,4...) Show SMILES CCc1nc(N)nc(N)c1Cc1cc(OC)c(OC)c(OC)c1 Show InChI InChI=1S/C16H22N4O3/c1-5-11-10(15(17)20-16(18)19-11)6-9-7-12(21-2)14(23-4)13(8-9)22-3/h7-8H,5-6H2,1-4H3,(H4,17,18,19,20)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	467	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))	BDBM50138703 (6-Ethyl-5-(3,4,5-trimethoxy-benzyl)-pyrimidine-2,4...) Show SMILES CCc1nc(N)nc(N)c1Cc1cc(OC)c(OC)c(OC)c1 Show InChI InChI=1S/C16H22N4O3/c1-5-11-10(15(17)20-16(18)19-11)6-9-7-12(21-2)14(23-4)13(8-9)22-3/h7-8H,5-6H2,1-4H3,(H4,17,18,19,20)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	698	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))	BDBM50138703 (6-Ethyl-5-(3,4,5-trimethoxy-benzyl)-pyrimidine-2,4...) Show SMILES CCc1nc(N)nc(N)c1Cc1cc(OC)c(OC)c(OC)c1 Show InChI InChI=1S/C16H22N4O3/c1-5-11-10(15(17)20-16(18)19-11)6-9-7-12(21-2)14(23-4)13(8-9)22-3/h7-8H,5-6H2,1-4H3,(H4,17,18,19,20)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	250	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, relative to trim...				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))	BDBM50138703 (6-Ethyl-5-(3,4,5-trimethoxy-benzyl)-pyrimidine-2,4...) Show SMILES CCc1nc(N)nc(N)c1Cc1cc(OC)c(OC)c(OC)c1 Show InChI InChI=1S/C16H22N4O3/c1-5-11-10(15(17)20-16(18)19-11)6-9-7-12(21-2)14(23-4)13(8-9)22-3/h7-8H,5-6H2,1-4H3,(H4,17,18,19,20)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	360	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))	BDBM50138703 (6-Ethyl-5-(3,4,5-trimethoxy-benzyl)-pyrimidine-2,4...) Show SMILES CCc1nc(N)nc(N)c1Cc1cc(OC)c(OC)c(OC)c1 Show InChI InChI=1S/C16H22N4O3/c1-5-11-10(15(17)20-16(18)19-11)6-9-7-12(21-2)14(23-4)13(8-9)22-3/h7-8H,5-6H2,1-4H3,(H4,17,18,19,20)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>370	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))	BDBM50138703 (6-Ethyl-5-(3,4,5-trimethoxy-benzyl)-pyrimidine-2,4...) Show SMILES CCc1nc(N)nc(N)c1Cc1cc(OC)c(OC)c(OC)c1 Show InChI InChI=1S/C16H22N4O3/c1-5-11-10(15(17)20-16(18)19-11)6-9-7-12(21-2)14(23-4)13(8-9)22-3/h7-8H,5-6H2,1-4H3,(H4,17,18,19,20)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>420	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))	BDBM50138703 (6-Ethyl-5-(3,4,5-trimethoxy-benzyl)-pyrimidine-2,4...) Show SMILES CCc1nc(N)nc(N)c1Cc1cc(OC)c(OC)c(OC)c1 Show InChI InChI=1S/C16H22N4O3/c1-5-11-10(15(17)20-16(18)19-11)6-9-7-12(21-2)14(23-4)13(8-9)22-3/h7-8H,5-6H2,1-4H3,(H4,17,18,19,20)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.40E+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
Bifunctional dihydrofolate reductase-thymidylate synthase (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50138703 (6-Ethyl-5-(3,4,5-trimethoxy-benzyl)-pyrimidine-2,4...) Show SMILES CCc1nc(N)nc(N)c1Cc1cc(OC)c(OC)c(OC)c1 Show InChI InChI=1S/C16H22N4O3/c1-5-11-10(15(17)20-16(18)19-11)6-9-7-12(21-2)14(23-4)13(8-9)22-3/h7-8H,5-6H2,1-4H3,(H4,17,18,19,20)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>5.00E+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
Bifunctional dihydrofolate reductase-thymidylate synthase (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50138703 (6-Ethyl-5-(3,4,5-trimethoxy-benzyl)-pyrimidine-2,4...) Show SMILES CCc1nc(N)nc(N)c1Cc1cc(OC)c(OC)c(OC)c1 Show InChI InChI=1S/C16H22N4O3/c1-5-11-10(15(17)20-16(18)19-11)6-9-7-12(21-2)14(23-4)13(8-9)22-3/h7-8H,5-6H2,1-4H3,(H4,17,18,19,20)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>5.00E+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))	BDBM50138703 (6-Ethyl-5-(3,4,5-trimethoxy-benzyl)-pyrimidine-2,4...) Show SMILES CCc1nc(N)nc(N)c1Cc1cc(OC)c(OC)c(OC)c1 Show InChI InChI=1S/C16H22N4O3/c1-5-11-10(15(17)20-16(18)19-11)6-9-7-12(21-2)14(23-4)13(8-9)22-3/h7-8H,5-6H2,1-4H3,(H4,17,18,19,20)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>5.00E+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