Compile Data Set for Download or QSAR

Found 9 hits Enz. Inhib. hit(s) with Target = 'Bifunctional dihydrofolate reductase-thymidylate synthase' and Ligand = 'BDBM50110759'   

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))	BDBM50110759 (4-(2,6-Diamino-5-phenyl-pyrimidin-4-yl)-butyric ac...) Show SMILES COC(=O)CCCc1nc(N)nc(N)c1-c1ccccc1 Show InChI InChI=1S/C15H18N4O2/c1-21-12(20)9-5-8-11-13(10-6-3-2-4-7-10)14(16)19-15(17)18-11/h2-4,6-7H,5,8-9H2,1H3,(H4,16,17,18,19)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.600	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
Bifunctional dihydrofolate reductase-thymidylate synthase (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50110759 (4-(2,6-Diamino-5-phenyl-pyrimidin-4-yl)-butyric ac...) Show SMILES COC(=O)CCCc1nc(N)nc(N)c1-c1ccccc1 Show InChI InChI=1S/C15H18N4O2/c1-21-12(20)9-5-8-11-13(10-6-3-2-4-7-10)14(16)19-15(17)18-11/h2-4,6-7H,5,8-9H2,1H3,(H4,16,17,18,19)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.600	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))	BDBM50110759 (4-(2,6-Diamino-5-phenyl-pyrimidin-4-yl)-butyric ac...) Show SMILES COC(=O)CCCc1nc(N)nc(N)c1-c1ccccc1 Show InChI InChI=1S/C15H18N4O2/c1-21-12(20)9-5-8-11-13(10-6-3-2-4-7-10)14(16)19-15(17)18-11/h2-4,6-7H,5,8-9H2,1H3,(H4,16,17,18,19)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.80	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))	BDBM50110759 (4-(2,6-Diamino-5-phenyl-pyrimidin-4-yl)-butyric ac...) Show SMILES COC(=O)CCCc1nc(N)nc(N)c1-c1ccccc1 Show InChI InChI=1S/C15H18N4O2/c1-21-12(20)9-5-8-11-13(10-6-3-2-4-7-10)14(16)19-15(17)18-11/h2-4,6-7H,5,8-9H2,1H3,(H4,16,17,18,19)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article 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 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
Bifunctional dihydrofolate reductase-thymidylate synthase (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50110759 (4-(2,6-Diamino-5-phenyl-pyrimidin-4-yl)-butyric ac...) Show SMILES COC(=O)CCCc1nc(N)nc(N)c1-c1ccccc1 Show InChI InChI=1S/C15H18N4O2/c1-21-12(20)9-5-8-11-13(10-6-3-2-4-7-10)14(16)19-15(17)18-11/h2-4,6-7H,5,8-9H2,1H3,(H4,16,17,18,19)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	5.5	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 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))	BDBM50110759 (4-(2,6-Diamino-5-phenyl-pyrimidin-4-yl)-butyric ac...) Show SMILES COC(=O)CCCc1nc(N)nc(N)c1-c1ccccc1 Show InChI InChI=1S/C15H18N4O2/c1-21-12(20)9-5-8-11-13(10-6-3-2-4-7-10)14(16)19-15(17)18-11/h2-4,6-7H,5,8-9H2,1H3,(H4,16,17,18,19)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	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
Bifunctional dihydrofolate reductase-thymidylate synthase (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50110759 (4-(2,6-Diamino-5-phenyl-pyrimidin-4-yl)-butyric ac...) Show SMILES COC(=O)CCCc1nc(N)nc(N)c1-c1ccccc1 Show InChI InChI=1S/C15H18N4O2/c1-21-12(20)9-5-8-11-13(10-6-3-2-4-7-10)14(16)19-15(17)18-11/h2-4,6-7H,5,8-9H2,1H3,(H4,16,17,18,19)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	15	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
Bifunctional dihydrofolate reductase-thymidylate synthase (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50110759 (4-(2,6-Diamino-5-phenyl-pyrimidin-4-yl)-butyric ac...) Show SMILES COC(=O)CCCc1nc(N)nc(N)c1-c1ccccc1 Show InChI InChI=1S/C15H18N4O2/c1-21-12(20)9-5-8-11-13(10-6-3-2-4-7-10)14(16)19-15(17)18-11/h2-4,6-7H,5,8-9H2,1H3,(H4,16,17,18,19)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	24	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
Bifunctional dihydrofolate reductase-thymidylate synthase (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50110759 (4-(2,6-Diamino-5-phenyl-pyrimidin-4-yl)-butyric ac...) Show SMILES COC(=O)CCCc1nc(N)nc(N)c1-c1ccccc1 Show InChI InChI=1S/C15H18N4O2/c1-21-12(20)9-5-8-11-13(10-6-3-2-4-7-10)14(16)19-15(17)18-11/h2-4,6-7H,5,8-9H2,1H3,(H4,16,17,18,19)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	3.13E+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 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