Compile Data Set for Download or QSAR

Found 8 hits Enz. Inhib. hit(s) with all data for entry = 50049167   

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
Dihydrofolate reductase (Bos taurus (Cattle))	BDBM22985 (Aralen | CHEMBL76 | CHLOROQUINE PHOSPHATE | Chloro...) Show SMILES CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12 Show InChI InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	31.3	n/a	n/a	n/a	n/a	n/a	n/a
Affiliated to Sardar Patel University Curated by ChEMBL					Assay Description Inhibition of bovine liver DHFR using FH2 as substrate preincubated for 2 mins followed by substrate addition in presence of NADPH				Eur J Med Chem 129: 251-265 (2017) Article DOI: 10.1016/j.ejmech.2017.02.012 BindingDB Entry DOI: 10.7270/Q2TX3HN7
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Bos taurus (Cattle))	BDBM50235580 (CHEMBL4092150) Show SMILES CC(C)CC(NS(=O)(=O)c1ccc(N)cc1)c1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1 Show InChI InChI=1S/C25H25ClN4O3S/c1-16(2)15-23(29-34(32,33)20-13-9-18(27)10-14-20)24-28-22-6-4-3-5-21(22)25(31)30(24)19-11-7-17(26)8-12-19/h3-14,16,23,29H,15,27H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	56.3	n/a	n/a	n/a	n/a	n/a	n/a
Affiliated to Sardar Patel University Curated by ChEMBL					Assay Description Inhibition of bovine liver DHFR using FH2 as substrate preincubated for 2 mins followed by substrate addition in presence of NADPH				Eur J Med Chem 129: 251-265 (2017) Article DOI: 10.1016/j.ejmech.2017.02.012 BindingDB Entry DOI: 10.7270/Q2TX3HN7
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Bos taurus (Cattle))	BDBM50235579 (CHEMBL4073025) Show SMILES CC(C)CC(NS(=O)(=O)c1ccc(N)cc1)c1nc2ccccc2c(=O)n1-c1cccc(Cl)c1 Show InChI InChI=1S/C25H25ClN4O3S/c1-16(2)14-23(29-34(32,33)20-12-10-18(27)11-13-20)24-28-22-9-4-3-8-21(22)25(31)30(24)19-7-5-6-17(26)15-19/h3-13,15-16,23,29H,14,27H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	72.4	n/a	n/a	n/a	n/a	n/a	n/a
Affiliated to Sardar Patel University Curated by ChEMBL					Assay Description Inhibition of bovine liver DHFR using FH2 as substrate preincubated for 2 mins followed by substrate addition in presence of NADPH				Eur J Med Chem 129: 251-265 (2017) Article DOI: 10.1016/j.ejmech.2017.02.012 BindingDB Entry DOI: 10.7270/Q2TX3HN7
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Bos taurus (Cattle))	BDBM50235583 (CHEMBL4100781) Show SMILES COc1ccc(cc1)-n1c(nc2ccccc2c1=O)C(CC(C)C)NS(=O)(=O)c1ccc(N)cc1 Show InChI InChI=1S/C26H28N4O4S/c1-17(2)16-24(29-35(32,33)21-14-8-18(27)9-15-21)25-28-23-7-5-4-6-22(23)26(31)30(25)19-10-12-20(34-3)13-11-19/h4-15,17,24,29H,16,27H2,1-3H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	97.4	n/a	n/a	n/a	n/a	n/a	n/a
Affiliated to Sardar Patel University Curated by ChEMBL					Assay Description Inhibition of bovine liver DHFR using FH2 as substrate preincubated for 2 mins followed by substrate addition in presence of NADPH				Eur J Med Chem 129: 251-265 (2017) Article DOI: 10.1016/j.ejmech.2017.02.012 BindingDB Entry DOI: 10.7270/Q2TX3HN7
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Bos taurus (Cattle))	BDBM18512 (5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine |...) Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1 Show InChI InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	140	n/a	n/a	n/a	n/a	n/a	n/a
Affiliated to Sardar Patel University Curated by ChEMBL					Assay Description Inhibition of bovine liver DHFR using FH2 as substrate preincubated for 2 mins followed by substrate addition in presence of NADPH				Eur J Med Chem 129: 251-265 (2017) Article DOI: 10.1016/j.ejmech.2017.02.012 BindingDB Entry DOI: 10.7270/Q2TX3HN7
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Bos taurus (Cattle))	BDBM18069 (5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-d...) Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC Show InChI InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	144	n/a	n/a	n/a	n/a	n/a	n/a
Affiliated to Sardar Patel University Curated by ChEMBL					Assay Description Inhibition of bovine liver DHFR using FH2 as substrate preincubated for 2 mins followed by substrate addition in presence of NADPH				Eur J Med Chem 129: 251-265 (2017) Article DOI: 10.1016/j.ejmech.2017.02.012 BindingDB Entry DOI: 10.7270/Q2TX3HN7
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dihydrofolate reductase (Bos taurus (Cattle))	BDBM50235582 (CHEMBL4102361) Show SMILES CC(C)CC(NS(=O)(=O)c1ccc(N)cc1)c1nc2ccccc2c(=O)n1-c1ccc(Br)cc1 Show InChI InChI=1S/C25H25BrN4O3S/c1-16(2)15-23(29-34(32,33)20-13-9-18(27)10-14-20)24-28-22-6-4-3-5-21(22)25(31)30(24)19-11-7-17(26)8-12-19/h3-14,16,23,29H,15,27H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	160	n/a	n/a	n/a	n/a	n/a	n/a
Affiliated to Sardar Patel University Curated by ChEMBL					Assay Description Inhibition of bovine liver DHFR using FH2 as substrate preincubated for 2 mins followed by substrate addition in presence of NADPH				Eur J Med Chem 129: 251-265 (2017) Article DOI: 10.1016/j.ejmech.2017.02.012 BindingDB Entry DOI: 10.7270/Q2TX3HN7
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Bos taurus (Cattle))	BDBM50235581 (CHEMBL4064442) Show SMILES CC(C)CC(NS(=O)(=O)c1ccc(N)cc1)c1nc2ccccc2c(=O)n1-c1ccccc1Br |(70.91,-14.24,;70.92,-15.78,;72.25,-16.55,;69.59,-16.56,;69.59,-18.1,;68.26,-18.87,;66.92,-18.1,;66.14,-16.76,;67.69,-16.76,;65.59,-18.88,;64.26,-18.1,;62.93,-18.88,;62.93,-20.42,;61.6,-21.19,;64.28,-21.18,;65.6,-20.41,;70.93,-18.86,;72.26,-18.08,;73.59,-18.86,;74.91,-18.1,;76.24,-18.86,;76.24,-20.4,;74.91,-21.17,;73.58,-20.4,;72.26,-21.16,;72.26,-22.7,;70.93,-20.4,;69.6,-21.17,;68.26,-20.4,;66.93,-21.17,;66.93,-22.72,;68.27,-23.48,;69.6,-22.71,;70.94,-23.47,)| Show InChI InChI=1S/C25H25BrN4O3S/c1-16(2)15-22(29-34(32,33)18-13-11-17(27)12-14-18)24-28-21-9-5-3-7-19(21)25(31)30(24)23-10-6-4-8-20(23)26/h3-14,16,22,29H,15,27H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	168	n/a	n/a	n/a	n/a	n/a	n/a
Affiliated to Sardar Patel University Curated by ChEMBL					Assay Description Inhibition of bovine liver DHFR using FH2 as substrate preincubated for 2 mins followed by substrate addition in presence of NADPH				Eur J Med Chem 129: 251-265 (2017) Article DOI: 10.1016/j.ejmech.2017.02.012 BindingDB Entry DOI: 10.7270/Q2TX3HN7
					More data for this Ligand-Target Pair