Compile Data Set for Download or QSAR

Found 11 hits Enz. Inhib. hit(s) with Target = 'Bifunctional dihydrofolate reductase-thymidylate synthase' and Ligand = 'BDBM50138702'   

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))	BDBM50138702 (5-(4-(benzyloxy)-3-methoxybenzyl)-6-methylpyrimidi...) Show SMILES COc1cc(Cc2c(C)nc(N)nc2N)ccc1OCc1ccccc1 Show InChI InChI=1S/C20H22N4O2/c1-13-16(19(21)24-20(22)23-13)10-15-8-9-17(18(11-15)25-2)26-12-14-6-4-3-5-7-14/h3-9,11H,10,12H2,1-2H3,(H4,21,22,23,24)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.40	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))	BDBM50138702 (5-(4-(benzyloxy)-3-methoxybenzyl)-6-methylpyrimidi...) Show SMILES COc1cc(Cc2c(C)nc(N)nc2N)ccc1OCc1ccccc1 Show InChI InChI=1S/C20H22N4O2/c1-13-16(19(21)24-20(22)23-13)10-15-8-9-17(18(11-15)25-2)26-12-14-6-4-3-5-7-14/h3-9,11H,10,12H2,1-2H3,(H4,21,22,23,24)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	66.3	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
Bifunctional dihydrofolate reductase-thymidylate synthase (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50138702 (5-(4-(benzyloxy)-3-methoxybenzyl)-6-methylpyrimidi...) Show SMILES COc1cc(Cc2c(C)nc(N)nc2N)ccc1OCc1ccccc1 Show InChI InChI=1S/C20H22N4O2/c1-13-16(19(21)24-20(22)23-13)10-15-8-9-17(18(11-15)25-2)26-12-14-6-4-3-5-7-14/h3-9,11H,10,12H2,1-2H3,(H4,21,22,23,24)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	89.5	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 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))	BDBM50138702 (5-(4-(benzyloxy)-3-methoxybenzyl)-6-methylpyrimidi...) Show SMILES COc1cc(Cc2c(C)nc(N)nc2N)ccc1OCc1ccccc1 Show InChI InChI=1S/C20H22N4O2/c1-13-16(19(21)24-20(22)23-13)10-15-8-9-17(18(11-15)25-2)26-12-14-6-4-3-5-7-14/h3-9,11H,10,12H2,1-2H3,(H4,21,22,23,24)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	93.4	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))	BDBM50138702 (5-(4-(benzyloxy)-3-methoxybenzyl)-6-methylpyrimidi...) Show SMILES COc1cc(Cc2c(C)nc(N)nc2N)ccc1OCc1ccccc1 Show InChI InChI=1S/C20H22N4O2/c1-13-16(19(21)24-20(22)23-13)10-15-8-9-17(18(11-15)25-2)26-12-14-6-4-3-5-7-14/h3-9,11H,10,12H2,1-2H3,(H4,21,22,23,24)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	20	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))	BDBM50138702 (5-(4-(benzyloxy)-3-methoxybenzyl)-6-methylpyrimidi...) Show SMILES COc1cc(Cc2c(C)nc(N)nc2N)ccc1OCc1ccccc1 Show InChI InChI=1S/C20H22N4O2/c1-13-16(19(21)24-20(22)23-13)10-15-8-9-17(18(11-15)25-2)26-12-14-6-4-3-5-7-14/h3-9,11H,10,12H2,1-2H3,(H4,21,22,23,24)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	180	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))	BDBM50138702 (5-(4-(benzyloxy)-3-methoxybenzyl)-6-methylpyrimidi...) Show SMILES COc1cc(Cc2c(C)nc(N)nc2N)ccc1OCc1ccccc1 Show InChI InChI=1S/C20H22N4O2/c1-13-16(19(21)24-20(22)23-13)10-15-8-9-17(18(11-15)25-2)26-12-14-6-4-3-5-7-14/h3-9,11H,10,12H2,1-2H3,(H4,21,22,23,24)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.03E+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, 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))	BDBM50138702 (5-(4-(benzyloxy)-3-methoxybenzyl)-6-methylpyrimidi...) Show SMILES COc1cc(Cc2c(C)nc(N)nc2N)ccc1OCc1ccccc1 Show InChI InChI=1S/C20H22N4O2/c1-13-16(19(21)24-20(22)23-13)10-15-8-9-17(18(11-15)25-2)26-12-14-6-4-3-5-7-14/h3-9,11H,10,12H2,1-2H3,(H4,21,22,23,24)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.85E+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
Bifunctional dihydrofolate reductase-thymidylate synthase (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50138702 (5-(4-(benzyloxy)-3-methoxybenzyl)-6-methylpyrimidi...) Show SMILES COc1cc(Cc2c(C)nc(N)nc2N)ccc1OCc1ccccc1 Show InChI InChI=1S/C20H22N4O2/c1-13-16(19(21)24-20(22)23-13)10-15-8-9-17(18(11-15)25-2)26-12-14-6-4-3-5-7-14/h3-9,11H,10,12H2,1-2H3,(H4,21,22,23,24)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.82E+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 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))	BDBM50138702 (5-(4-(benzyloxy)-3-methoxybenzyl)-6-methylpyrimidi...) Show SMILES COc1cc(Cc2c(C)nc(N)nc2N)ccc1OCc1ccccc1 Show InChI InChI=1S/C20H22N4O2/c1-13-16(19(21)24-20(22)23-13)10-15-8-9-17(18(11-15)25-2)26-12-14-6-4-3-5-7-14/h3-9,11H,10,12H2,1-2H3,(H4,21,22,23,24)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.84E+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))	BDBM50138702 (5-(4-(benzyloxy)-3-methoxybenzyl)-6-methylpyrimidi...) Show SMILES COc1cc(Cc2c(C)nc(N)nc2N)ccc1OCc1ccccc1 Show InChI InChI=1S/C20H22N4O2/c1-13-16(19(21)24-20(22)23-13)10-15-8-9-17(18(11-15)25-2)26-12-14-6-4-3-5-7-14/h3-9,11H,10,12H2,1-2H3,(H4,21,22,23,24)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.52E+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