Compile Data Set for Download or QSAR

Found 10 hits Enz. Inhib. hit(s) with all data for entry = 2206   

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 (Escherichia coli)	BDBM18070 (5-[(2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl)me...) Show SMILES COc1cc(Cc2cnc(N)nc2N)c2C=CC(Oc2c1OC)C1CC1 |c:16| Show InChI InChI=1S/C19H22N4O3/c1-24-15-8-11(7-12-9-22-19(21)23-18(12)20)13-5-6-14(10-3-4-10)26-16(13)17(15)25-2/h5-6,8-10,14H,3-4,7H2,1-2H3,(H4,20,21,22,23)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	7.0	30
GSK					Assay Description Activity was measured as a change in absorbance over time at a wavelength of 340 nm (A340), so as to monitor the disappearance of NADPH. After incuba...				Bioorg Med Chem Lett 13: 4217-21 (2003) Article DOI: 10.1016/j.bmcl.2003.07.023 BindingDB Entry DOI: 10.7270/Q2DZ06K3
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	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 MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	7.0	30
GSK					Assay Description Activity was measured as a change in absorbance over time at a wavelength of 340 nm (A340), so as to monitor the disappearance of NADPH. After incuba...				Bioorg Med Chem Lett 13: 4217-21 (2003) Article DOI: 10.1016/j.bmcl.2003.07.023 BindingDB Entry DOI: 10.7270/Q2DZ06K3
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dihydrofolate reductase (Staphylococcus aureus)	BDBM18070 (5-[(2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl)me...) Show SMILES COc1cc(Cc2cnc(N)nc2N)c2C=CC(Oc2c1OC)C1CC1 |c:16| Show InChI InChI=1S/C19H22N4O3/c1-24-15-8-11(7-12-9-22-19(21)23-18(12)20)13-5-6-14(10-3-4-10)26-16(13)17(15)25-2/h5-6,8-10,14H,3-4,7H2,1-2H3,(H4,20,21,22,23)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	7.0	30
GSK					Assay Description Activity was measured as a change in absorbance over time at a wavelength of 340 nm (A340), so as to monitor the disappearance of NADPH. After incuba...				Bioorg Med Chem Lett 13: 4217-21 (2003) Article DOI: 10.1016/j.bmcl.2003.07.023 BindingDB Entry DOI: 10.7270/Q2DZ06K3
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dihydrofolate reductase (Staphylococcus aureus)	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 MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	7.0	30
GSK					Assay Description Activity was measured as a change in absorbance over time at a wavelength of 340 nm (A340), so as to monitor the disappearance of NADPH. After incuba...				Bioorg Med Chem Lett 13: 4217-21 (2003) Article DOI: 10.1016/j.bmcl.2003.07.023 BindingDB Entry DOI: 10.7270/Q2DZ06K3
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dihydrofolate reductase (Streptococcus pneumoniae)	BDBM18070 (5-[(2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl)me...) Show SMILES COc1cc(Cc2cnc(N)nc2N)c2C=CC(Oc2c1OC)C1CC1 |c:16| Show InChI InChI=1S/C19H22N4O3/c1-24-15-8-11(7-12-9-22-19(21)23-18(12)20)13-5-6-14(10-3-4-10)26-16(13)17(15)25-2/h5-6,8-10,14H,3-4,7H2,1-2H3,(H4,20,21,22,23)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	7.0	30
GSK					Assay Description Activity was measured as a change in absorbance over time at a wavelength of 340 nm (A340), so as to monitor the disappearance of NADPH. After incuba...				Bioorg Med Chem Lett 13: 4217-21 (2003) Article DOI: 10.1016/j.bmcl.2003.07.023 BindingDB Entry DOI: 10.7270/Q2DZ06K3
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Streptococcus pneumoniae)	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 MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	75	n/a	n/a	n/a	n/a	7.0	30
GSK					Assay Description Activity was measured as a change in absorbance over time at a wavelength of 340 nm (A340), so as to monitor the disappearance of NADPH. After incuba...				Bioorg Med Chem Lett 13: 4217-21 (2003) Article DOI: 10.1016/j.bmcl.2003.07.023 BindingDB Entry DOI: 10.7270/Q2DZ06K3
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Pneumocystis carinii)	BDBM18070 (5-[(2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl)me...) Show SMILES COc1cc(Cc2cnc(N)nc2N)c2C=CC(Oc2c1OC)C1CC1 |c:16| Show InChI InChI=1S/C19H22N4O3/c1-24-15-8-11(7-12-9-22-19(21)23-18(12)20)13-5-6-14(10-3-4-10)26-16(13)17(15)25-2/h5-6,8-10,14H,3-4,7H2,1-2H3,(H4,20,21,22,23)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	2.40E+3	n/a	n/a	n/a	n/a	7.0	30
GSK					Assay Description Activity was measured as a change in absorbance over time at a wavelength of 340 nm (A340), so as to monitor the disappearance of NADPH. After incuba...				Bioorg Med Chem Lett 13: 4217-21 (2003) Article DOI: 10.1016/j.bmcl.2003.07.023 BindingDB Entry DOI: 10.7270/Q2DZ06K3
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Pneumocystis carinii)	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 MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	4.30E+4	n/a	n/a	n/a	n/a	7.0	30
GSK					Assay Description Activity was measured as a change in absorbance over time at a wavelength of 340 nm (A340), so as to monitor the disappearance of NADPH. After incuba...				Bioorg Med Chem Lett 13: 4217-21 (2003) Article DOI: 10.1016/j.bmcl.2003.07.023 BindingDB Entry DOI: 10.7270/Q2DZ06K3
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dihydrofolate reductase (Homo sapiens (Human))	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 MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	n/a	n/a	>3.00E+5	n/a	n/a	n/a	n/a	7.0	30
GSK					Assay Description Activity was measured as a change in absorbance over time at a wavelength of 340 nm (A340), so as to monitor the disappearance of NADPH. After incuba...				Bioorg Med Chem Lett 13: 4217-21 (2003) Article DOI: 10.1016/j.bmcl.2003.07.023 BindingDB Entry DOI: 10.7270/Q2DZ06K3
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dihydrofolate reductase (Homo sapiens (Human))	BDBM18070 (5-[(2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl)me...) Show SMILES COc1cc(Cc2cnc(N)nc2N)c2C=CC(Oc2c1OC)C1CC1 |c:16| Show InChI InChI=1S/C19H22N4O3/c1-24-15-8-11(7-12-9-22-19(21)23-18(12)20)13-5-6-14(10-3-4-10)26-16(13)17(15)25-2/h5-6,8-10,14H,3-4,7H2,1-2H3,(H4,20,21,22,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	>3.00E+5	n/a	n/a	n/a	n/a	7.0	30
GSK					Assay Description Activity was measured as a change in absorbance over time at a wavelength of 340 nm (A340), so as to monitor the disappearance of NADPH. After incuba...				Bioorg Med Chem Lett 13: 4217-21 (2003) Article DOI: 10.1016/j.bmcl.2003.07.023 BindingDB Entry DOI: 10.7270/Q2DZ06K3
					More data for this Ligand-Target Pair