Compile Data Set for Download or QSAR

Found 63 hits with Last Name = 'daigle' and Initial = 'dm'   

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)	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	3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
McMaster University					Assay Description Inhibition assay using Esherichia coli dihydrofolate reductase (DHFR).				Chem Biol 11: 1423-30 (2004) Article DOI: 10.1016/j.chembiol.2004.08.014 BindingDB Entry DOI: 10.7270/Q2639N6G
					More data for this Ligand-Target Pair				3D Structure (crystal)
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)	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	3.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
McMaster University Curated by ChEMBL					Assay Description Inhibition of Escherichia coli Dihydrofolate reductase in presence of 100 uM Dihydrofolate reductase				Bioorg Med Chem Lett 13: 2493-6 (2003) BindingDB Entry DOI: 10.7270/Q2CN74G5
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM18049 (3-({[(4-{[(carbamimidamidomethanimidoyl)sulfanyl]m...) Show SMILES Cc1cc(CSC(=N)NC(N)=N)c(C)cc1CSC(=N)NC(N)=N Show InChI InChI=1S/C14H22N8S2/c1-7-3-10(6-24-14(20)22-12(17)18)8(2)4-9(7)5-23-13(19)21-11(15)16/h3-4H,5-6H2,1-2H3,(H5,15,16,19,21)(H5,17,18,20,22)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	11.5	-45.3	n/a	n/a	n/a	n/a	n/a	7.5	25
University of Prince Edward Island					Assay Description The oxidation of NADPH was monitored at 340 nm using a Molecular Devices SpectraMax Plus 96-well microtiter plate reading spectrophotometer. Plots we...				J Med Chem 49: 6977-86 (2006) Article DOI: 10.1021/jm060570v BindingDB Entry DOI: 10.7270/Q2T43RCM
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dihydrofolate reductase (Escherichia coli)	BDBM50130955 (3-amino-1-{[4-({[[(aminocarbonothioyl)amino](imini...) Show SMILES Cc1cc(CNC(=[NH2+])CC(N)=S)c(C)cc1CNC(=N)NC(N)=[SH+] Show InChI InChI=1S/C15H23N7S2/c1-8-4-11(7-21-14(18)22-15(19)24)9(2)3-10(8)6-20-12(16)5-13(17)23/h3-4H,5-7H2,1-2H3,(H2,16,20)(H2,17,23)(H5,18,19,21,22,24)/p+2	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	26	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
McMaster University Curated by ChEMBL					Assay Description Inhibition constant against Dihydrofolate reductase				Bioorg Med Chem Lett 13: 2493-6 (2003) BindingDB Entry DOI: 10.7270/Q2CN74G5
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM50130950 (5-(4-Chloro-phenylsulfanyl)-quinazoline-2,4-diamin...) Show SMILES Nc1nc(N)c2c(Sc3ccc(Cl)cc3)cccc2n1 Show InChI InChI=1S/C14H11ClN4S/c15-8-4-6-9(7-5-8)20-11-3-1-2-10-12(11)13(16)19-14(17)18-10/h1-7H,(H4,16,17,18,19)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	38	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
McMaster University					Assay Description Inhibition assay using Esherichia coli dihydrofolate reductase (DHFR).				Chem Biol 11: 1423-30 (2004) Article DOI: 10.1016/j.chembiol.2004.08.014 BindingDB Entry DOI: 10.7270/Q2639N6G
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dihydrofolate reductase (Escherichia coli)	BDBM50130956 (5-(4-methylphenoxy)quinazoline-2,4-diamine, 2a | 5...) Show SMILES Cc1ccc(Oc2cccc3nc(N)nc(N)c23)cc1 Show InChI InChI=1S/C15H14N4O/c1-9-5-7-10(8-6-9)20-12-4-2-3-11-13(12)14(16)19-15(17)18-11/h2-8H,1H3,(H4,16,17,18,19)	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	41	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
McMaster University Curated by ChEMBL					Assay Description Inhibition of Escherichia coli Dihydrofolate reductase in presence of 100 uM Dihydrofolate reductase				Bioorg Med Chem Lett 13: 2493-6 (2003) BindingDB Entry DOI: 10.7270/Q2CN74G5
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM50130950 (5-(4-Chloro-phenylsulfanyl)-quinazoline-2,4-diamin...) Show SMILES Nc1nc(N)c2c(Sc3ccc(Cl)cc3)cccc2n1 Show InChI InChI=1S/C14H11ClN4S/c15-8-4-6-9(7-5-8)20-11-3-1-2-10-12(11)13(16)19-14(17)18-10/h1-7H,(H4,16,17,18,19)	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	PubMed	61	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
McMaster University Curated by ChEMBL					Assay Description Inhibition of Escherichia coli Dihydrofolate reductase in presence of 100 uM Dihydrofolate reductase				Bioorg Med Chem Lett 13: 2493-6 (2003) BindingDB Entry DOI: 10.7270/Q2CN74G5
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM50130950 (5-(4-Chloro-phenylsulfanyl)-quinazoline-2,4-diamin...) Show SMILES Nc1nc(N)c2c(Sc3ccc(Cl)cc3)cccc2n1 Show InChI InChI=1S/C14H11ClN4S/c15-8-4-6-9(7-5-8)20-11-3-1-2-10-12(11)13(16)19-14(17)18-10/h1-7H,(H4,16,17,18,19)	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	PubMed	61	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
McMaster University Curated by ChEMBL					Assay Description Inhibition of Escherichia coli Dihydrofolate reductase in presence of 100 uM Dihydrofolate reductase				Bioorg Med Chem Lett 13: 2493-6 (2003) BindingDB Entry DOI: 10.7270/Q2CN74G5
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM50130951 (CHEMBL85364 | N-(4-chloro-2-cyanophenyl)imidodicar...) Show SMILES NC(=N)N=C(N)Nc1ccc(Cl)cc1C#N |w:3.2| Show InChI InChI=1S/C9H9ClN6/c10-6-1-2-7(5(3-6)4-11)15-9(14)16-8(12)13/h1-3H,(H6,12,13,14,15,16)	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	PubMed	65	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
McMaster University Curated by ChEMBL					Assay Description Inhibition constant against Dihydrofolate reductase				Bioorg Med Chem Lett 13: 2493-6 (2003) BindingDB Entry DOI: 10.7270/Q2CN74G5
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM18046 (5-((4-methylphenyl)thio)-quinazoline 2,4-diamine, ...) Show SMILES Cc1ccc(Sc2cccc3nc(N)nc(N)c23)cc1 Show InChI InChI=1S/C15H14N4S/c1-9-5-7-10(8-6-9)20-12-4-2-3-11-13(12)14(16)19-15(17)18-11/h2-8H,1H3,(H4,16,17,18,19)	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	73	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
McMaster University Curated by ChEMBL					Assay Description Inhibition of Escherichia coli Dihydrofolate reductase in presence of 30 uM Dihydrofolate reductase				Bioorg Med Chem Lett 13: 2493-6 (2003) BindingDB Entry DOI: 10.7270/Q2CN74G5
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM50130952 (5-(4-(trifluoromethyl)benzyloxy)quinazoline-2,4-di...) Show SMILES Nc1nc(N)c2c(OCc3ccc(cc3)C(F)(F)F)cccc2n1 Show InChI InChI=1S/C16H13F3N4O/c17-16(18,19)10-6-4-9(5-7-10)8-24-12-3-1-2-11-13(12)14(20)23-15(21)22-11/h1-7H,8H2,(H4,20,21,22,23)	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	130	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
McMaster University Curated by ChEMBL					Assay Description Inhibition of Escherichia coli Dihydrofolate reductase in presence of 30 uM Dihydrofolate reductase				Bioorg Med Chem Lett 13: 2493-6 (2003) BindingDB Entry DOI: 10.7270/Q2CN74G5
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM18046 (5-((4-methylphenyl)thio)-quinazoline 2,4-diamine, ...) Show SMILES Cc1ccc(Sc2cccc3nc(N)nc(N)c23)cc1 Show InChI InChI=1S/C15H14N4S/c1-9-5-7-10(8-6-9)20-12-4-2-3-11-13(12)14(16)19-15(17)18-11/h2-8H,1H3,(H4,16,17,18,19)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	150	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
McMaster University					Assay Description Inhibition assay using Esherichia coli dihydrofolate reductase (DHFR).				Chem Biol 11: 1423-30 (2004) Article DOI: 10.1016/j.chembiol.2004.08.014 BindingDB Entry DOI: 10.7270/Q2639N6G
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM59168 (5-(4-fluorophenoxy)quinazoline-2,4-diamine, 2b) Show SMILES Nc1nc(N)c2c(Oc3ccc(F)cc3)cccc2n1 Show InChI InChI=1S/C14H11FN4O/c15-8-4-6-9(7-5-8)20-11-3-1-2-10-12(11)13(16)19-14(17)18-10/h1-7H,(H4,16,17,18,19)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Patents Similars	Article PubMed	180	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
McMaster University					Assay Description Inhibition assay using Esherichia coli dihydrofolate reductase (DHFR).				Chem Biol 11: 1423-30 (2004) Article DOI: 10.1016/j.chembiol.2004.08.014 BindingDB Entry DOI: 10.7270/Q2639N6G
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM50130954 (6,7-Dimethyl-4a,5,6,7,8,8a-hexahydro-quinazoline-2...) Show SMILES CC1CC2N=C(N)N=C(N)C2CC1C |t:4,7| Show InChI InChI=1S/C10H18N4/c1-5-3-7-8(4-6(5)2)13-10(12)14-9(7)11/h5-8H,3-4H2,1-2H3,(H4,11,12,13,14)	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	190	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
McMaster University Curated by ChEMBL					Assay Description Inhibition constant against Dihydrofolate reductase				Bioorg Med Chem Lett 13: 2493-6 (2003) BindingDB Entry DOI: 10.7270/Q2CN74G5
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM50130956 (5-(4-methylphenoxy)quinazoline-2,4-diamine, 2a | 5...) Show SMILES Cc1ccc(Oc2cccc3nc(N)nc(N)c23)cc1 Show InChI InChI=1S/C15H14N4O/c1-9-5-7-10(8-6-9)20-12-4-2-3-11-13(12)14(16)19-15(17)18-11/h2-8H,1H3,(H4,16,17,18,19)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	230	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
McMaster University					Assay Description Inhibition assay using Esherichia coli dihydrofolate reductase (DHFR).				Chem Biol 11: 1423-30 (2004) Article DOI: 10.1016/j.chembiol.2004.08.014 BindingDB Entry DOI: 10.7270/Q2639N6G
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM59166 (6,7-dimethyl-5,6,7,8-tetrahydroquinazoline-2,4-dia...) Show SMILES CC1Cc2nc(N)nc(N)c2CC1C Show InChI InChI=1S/C10H16N4/c1-5-3-7-8(4-6(5)2)13-10(12)14-9(7)11/h5-6H,3-4H2,1-2H3,(H4,11,12,13,14)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Patents Similars	Article PubMed	1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
McMaster University					Assay Description Inhibition assay using Esherichia coli dihydrofolate reductase (DHFR).				Chem Biol 11: 1423-30 (2004) Article DOI: 10.1016/j.chembiol.2004.08.014 BindingDB Entry DOI: 10.7270/Q2639N6G
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM59167 (6-methyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine...) Show SMILES CC1CCc2nc(N)nc(N)c2C1 Show InChI InChI=1S/C9H14N4/c1-5-2-3-7-6(4-5)8(10)13-9(11)12-7/h5H,2-4H2,1H3,(H4,10,11,12,13)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB Article PubMed	1.10E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
McMaster University					Assay Description Inhibition assay using Esherichia coli dihydrofolate reductase (DHFR).				Chem Biol 11: 1423-30 (2004) Article DOI: 10.1016/j.chembiol.2004.08.014 BindingDB Entry DOI: 10.7270/Q2639N6G
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dihydrofolate reductase (Escherichia coli)	BDBM50130953 (2,4-Diamino-1,6-bis-(4-fluoro-phenyl)-[1,3,5]triaz...) Show SMILES Nc1nc(-c2ccc(F)cc2)n(-c2ccc(F)cc2)c(=[NH2+])n1 Show InChI InChI=1S/C15H11F2N5/c16-10-3-1-9(2-4-10)13-20-14(18)21-15(19)22(13)12-7-5-11(17)6-8-12/h1-8H,(H3,18,19,21)/p+1	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	PubMed	2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
McMaster University Curated by ChEMBL					Assay Description Inhibition constant against Dihydrofolate reductase				Bioorg Med Chem Lett 13: 2493-6 (2003) BindingDB Entry DOI: 10.7270/Q2CN74G5
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM50130957 (3-Heptyl-4-hydroxy-1H-quinolin-2-one | CHEMBL80014) Show SMILES CCCCCCCc1c(O)c2ccccc2[nH]c1=O Show InChI InChI=1S/C16H21NO2/c1-2-3-4-5-6-10-13-15(18)12-9-7-8-11-14(12)17-16(13)19/h7-9,11H,2-6,10H2,1H3,(H2,17,18,19)	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	1.10E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
McMaster University Curated by ChEMBL					Assay Description Inhibition constant against Dihydrofolate reductase				Bioorg Med Chem Lett 13: 2493-6 (2003) BindingDB Entry DOI: 10.7270/Q2CN74G5
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM50130958 (7-Methyl-4a,5,6,7,8,8a-hexahydro-quinazoline-2,4-d...) Show SMILES CC1CCC2C(C1)N=C(N)N=C2N |c:11,t:8| Show InChI InChI=1S/C9H16N4/c1-5-2-3-6-7(4-5)12-9(11)13-8(6)10/h5-7H,2-4H2,1H3,(H4,10,11,12,13)	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	2.30E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
McMaster University Curated by ChEMBL					Assay Description Inhibition constant against Dihydrofolate reductase				Bioorg Med Chem Lett 13: 2493-6 (2003) BindingDB Entry DOI: 10.7270/Q2CN74G5
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM18050 (2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...) Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1	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	3	n/a	n/a	n/a	n/a	7.0	30
University of Prince Edward Island					Assay Description The DHFR inhibition observed with each derivative was characterized by determination and comparison of the IC50 values. IC50 determinations were perf...				J Med Chem 49: 6977-86 (2006) Article DOI: 10.1021/jm060570v BindingDB Entry DOI: 10.7270/Q2T43RCM
					More data for this Ligand-Target Pair				3D Structure (crystal)
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)	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
McMaster University Curated by ChEMBL					Assay Description Inhibition of Escherichia coli Dihydrofolate reductase in presence of 30 uM Dihydrofolate reductase				Bioorg Med Chem Lett 13: 2493-6 (2003) BindingDB Entry DOI: 10.7270/Q2CN74G5
					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)	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	n/a	n/a	37	n/a	n/a	n/a	n/a	n/a	n/a
McMaster University Curated by ChEMBL					Assay Description Inhibition of Escherichia coli Dihydrofolate reductase in presence of 100 uM Dihydrofolate reductase				Bioorg Med Chem Lett 13: 2493-6 (2003) BindingDB Entry DOI: 10.7270/Q2CN74G5
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM18067 (3-({[(3-{[(carbamimidamidomethanimidoyl)sulfanyl]m...) Show SMILES NC(=N)NC(=N)SCc1cccc(CSC(=N)NC(N)=N)c1 Show InChI InChI=1S/C12H18N8S2/c13-9(14)19-11(17)21-5-7-2-1-3-8(4-7)6-22-12(18)20-10(15)16/h1-4H,5-6H2,(H5,13,14,17,19)(H5,15,16,18,20)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	75	n/a	n/a	n/a	n/a	7.0	30
University of Prince Edward Island					Assay Description The DHFR inhibition observed with each derivative was characterized by determination and comparison of the IC50 values. IC50 determinations were perf...				J Med Chem 49: 6977-86 (2006) Article DOI: 10.1021/jm060570v BindingDB Entry DOI: 10.7270/Q2T43RCM
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM18049 (3-({[(4-{[(carbamimidamidomethanimidoyl)sulfanyl]m...) Show SMILES Cc1cc(CSC(=N)NC(N)=N)c(C)cc1CSC(=N)NC(N)=N Show InChI InChI=1S/C14H22N8S2/c1-7-3-10(6-24-14(20)22-12(17)18)8(2)4-9(7)5-23-13(19)21-11(15)16/h3-4H,5-6H2,1-2H3,(H5,15,16,19,21)(H5,17,18,20,22)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	75	n/a	n/a	n/a	n/a	7.0	30
University of Prince Edward Island					Assay Description The DHFR inhibition observed with each derivative was characterized by determination and comparison of the IC50 values. IC50 determinations were perf...				J Med Chem 49: 6977-86 (2006) Article DOI: 10.1021/jm060570v BindingDB Entry DOI: 10.7270/Q2T43RCM
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dihydrofolate reductase (Escherichia coli)	BDBM50130955 (3-amino-1-{[4-({[[(aminocarbonothioyl)amino](imini...) Show SMILES Cc1cc(CNC(=[NH2+])CC(N)=S)c(C)cc1CNC(=N)NC(N)=[SH+] Show InChI InChI=1S/C15H23N7S2/c1-8-4-11(7-21-14(18)22-15(19)24)9(2)3-10(8)6-20-12(16)5-13(17)23/h3-4H,5-7H2,1-2H3,(H2,16,20)(H2,17,23)(H5,18,19,21,22,24)/p+2	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	n/a	n/a	109	n/a	n/a	n/a	n/a	n/a	n/a
McMaster University Curated by ChEMBL					Assay Description Inhibition of Escherichia coli Dihydrofolate reductase in presence of 30 uM Dihydrofolate reductase				Bioorg Med Chem Lett 13: 2493-6 (2003) BindingDB Entry DOI: 10.7270/Q2CN74G5
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM50130955 (3-amino-1-{[4-({[[(aminocarbonothioyl)amino](imini...) Show SMILES Cc1cc(CNC(=[NH2+])CC(N)=S)c(C)cc1CNC(=N)NC(N)=[SH+] Show InChI InChI=1S/C15H23N7S2/c1-8-4-11(7-21-14(18)22-15(19)24)9(2)3-10(8)6-20-12(16)5-13(17)23/h3-4H,5-7H2,1-2H3,(H2,16,20)(H2,17,23)(H5,18,19,21,22,24)/p+2	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	n/a	n/a	302	n/a	n/a	n/a	n/a	n/a	n/a
McMaster University Curated by ChEMBL					Assay Description Inhibition of Escherichia coli Dihydrofolate reductase in presence of 100 uM Dihydrofolate reductase				Bioorg Med Chem Lett 13: 2493-6 (2003) BindingDB Entry DOI: 10.7270/Q2CN74G5
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM18046 (5-((4-methylphenyl)thio)-quinazoline 2,4-diamine, ...) Show SMILES Cc1ccc(Sc2cccc3nc(N)nc(N)c23)cc1 Show InChI InChI=1S/C15H14N4S/c1-9-5-7-10(8-6-9)20-12-4-2-3-11-13(12)14(16)19-15(17)18-11/h2-8H,1H3,(H4,16,17,18,19)	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	n/a	n/a	310	n/a	n/a	n/a	n/a	n/a	n/a
McMaster University Curated by ChEMBL					Assay Description Inhibition of Escherichia coli Dihydrofolate reductase in presence of 30 uM Dihydrofolate reductase				Bioorg Med Chem Lett 13: 2493-6 (2003) BindingDB Entry DOI: 10.7270/Q2CN74G5
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM50130950 (5-(4-Chloro-phenylsulfanyl)-quinazoline-2,4-diamin...) Show SMILES Nc1nc(N)c2c(Sc3ccc(Cl)cc3)cccc2n1 Show InChI InChI=1S/C14H11ClN4S/c15-8-4-6-9(7-5-8)20-11-3-1-2-10-12(11)13(16)19-14(17)18-10/h1-7H,(H4,16,17,18,19)	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	PubMed	n/a	n/a	320	n/a	n/a	n/a	n/a	n/a	n/a
McMaster University Curated by ChEMBL					Assay Description Inhibition of Escherichia coli Dihydrofolate reductase in presence of 30 uM Dihydrofolate reductase				Bioorg Med Chem Lett 13: 2493-6 (2003) BindingDB Entry DOI: 10.7270/Q2CN74G5
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM50130951 (CHEMBL85364 | N-(4-chloro-2-cyanophenyl)imidodicar...) Show SMILES NC(=N)N=C(N)Nc1ccc(Cl)cc1C#N |w:3.2| Show InChI InChI=1S/C9H9ClN6/c10-6-1-2-7(5(3-6)4-11)15-9(14)16-8(12)13/h1-3H,(H6,12,13,14,15,16)	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	PubMed	n/a	n/a	320	n/a	n/a	n/a	n/a	n/a	n/a
McMaster University Curated by ChEMBL					Assay Description Inhibition of Escherichia coli Dihydrofolate reductase in presence of 30 uM Dihydrofolate reductase				Bioorg Med Chem Lett 13: 2493-6 (2003) BindingDB Entry DOI: 10.7270/Q2CN74G5
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM50130950 (5-(4-Chloro-phenylsulfanyl)-quinazoline-2,4-diamin...) Show SMILES Nc1nc(N)c2c(Sc3ccc(Cl)cc3)cccc2n1 Show InChI InChI=1S/C14H11ClN4S/c15-8-4-6-9(7-5-8)20-11-3-1-2-10-12(11)13(16)19-14(17)18-10/h1-7H,(H4,16,17,18,19)	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	PubMed	n/a	n/a	320	n/a	n/a	n/a	n/a	n/a	n/a
McMaster University Curated by ChEMBL					Assay Description Inhibition constant against Dihydrofolate reductase				Bioorg Med Chem Lett 13: 2493-6 (2003) BindingDB Entry DOI: 10.7270/Q2CN74G5
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM50130956 (5-(4-methylphenoxy)quinazoline-2,4-diamine, 2a | 5...) Show SMILES Cc1ccc(Oc2cccc3nc(N)nc(N)c23)cc1 Show InChI InChI=1S/C15H14N4O/c1-9-5-7-10(8-6-9)20-12-4-2-3-11-13(12)14(16)19-15(17)18-11/h2-8H,1H3,(H4,16,17,18,19)	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	420	n/a	n/a	n/a	n/a	n/a	n/a
McMaster University Curated by ChEMBL					Assay Description Inhibition of Escherichia coli Dihydrofolate reductase in presence of 100 uM Dihydrofolate reductase				Bioorg Med Chem Lett 13: 2493-6 (2003) BindingDB Entry DOI: 10.7270/Q2CN74G5
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM50130956 (5-(4-methylphenoxy)quinazoline-2,4-diamine, 2a | 5...) Show SMILES Cc1ccc(Oc2cccc3nc(N)nc(N)c23)cc1 Show InChI InChI=1S/C15H14N4O/c1-9-5-7-10(8-6-9)20-12-4-2-3-11-13(12)14(16)19-15(17)18-11/h2-8H,1H3,(H4,16,17,18,19)	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	420	n/a	n/a	n/a	n/a	n/a	n/a
McMaster University Curated by ChEMBL					Assay Description Inhibition of Escherichia coli Dihydrofolate reductase in presence of 100 uM Dihydrofolate reductase				Bioorg Med Chem Lett 13: 2493-6 (2003) BindingDB Entry DOI: 10.7270/Q2CN74G5
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM50130950 (5-(4-Chloro-phenylsulfanyl)-quinazoline-2,4-diamin...) Show SMILES Nc1nc(N)c2c(Sc3ccc(Cl)cc3)cccc2n1 Show InChI InChI=1S/C14H11ClN4S/c15-8-4-6-9(7-5-8)20-11-3-1-2-10-12(11)13(16)19-14(17)18-10/h1-7H,(H4,16,17,18,19)	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	PubMed	n/a	n/a	510	n/a	n/a	n/a	n/a	n/a	n/a
McMaster University Curated by ChEMBL					Assay Description Inhibition of Escherichia coli Dihydrofolate reductase in presence of 100 uM Dihydrofolate reductase				Bioorg Med Chem Lett 13: 2493-6 (2003) BindingDB Entry DOI: 10.7270/Q2CN74G5
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM50130950 (5-(4-Chloro-phenylsulfanyl)-quinazoline-2,4-diamin...) Show SMILES Nc1nc(N)c2c(Sc3ccc(Cl)cc3)cccc2n1 Show InChI InChI=1S/C14H11ClN4S/c15-8-4-6-9(7-5-8)20-11-3-1-2-10-12(11)13(16)19-14(17)18-10/h1-7H,(H4,16,17,18,19)	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	PubMed	n/a	n/a	510	n/a	n/a	n/a	n/a	n/a	n/a
McMaster University Curated by ChEMBL					Assay Description Inhibition constant against Dihydrofolate reductase				Bioorg Med Chem Lett 13: 2493-6 (2003) BindingDB Entry DOI: 10.7270/Q2CN74G5
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM50130951 (CHEMBL85364 | N-(4-chloro-2-cyanophenyl)imidodicar...) Show SMILES NC(=N)N=C(N)Nc1ccc(Cl)cc1C#N |w:3.2| Show InChI InChI=1S/C9H9ClN6/c10-6-1-2-7(5(3-6)4-11)15-9(14)16-8(12)13/h1-3H,(H6,12,13,14,15,16)	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	PubMed	n/a	n/a	620	n/a	n/a	n/a	n/a	n/a	n/a
McMaster University Curated by ChEMBL					Assay Description Inhibition of Escherichia coli Dihydrofolate reductase in presence of 100 uM Dihydrofolate reductase				Bioorg Med Chem Lett 13: 2493-6 (2003) BindingDB Entry DOI: 10.7270/Q2CN74G5
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM50130952 (5-(4-(trifluoromethyl)benzyloxy)quinazoline-2,4-di...) Show SMILES Nc1nc(N)c2c(OCc3ccc(cc3)C(F)(F)F)cccc2n1 Show InChI InChI=1S/C16H13F3N4O/c17-16(18,19)10-6-4-9(5-7-10)8-24-12-3-1-2-11-13(12)14(20)23-15(21)22-11/h1-7H,8H2,(H4,20,21,22,23)	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	660	n/a	n/a	n/a	n/a	n/a	n/a
McMaster University Curated by ChEMBL					Assay Description Inhibition of Escherichia coli Dihydrofolate reductase in presence of 30 uM Dihydrofolate reductase				Bioorg Med Chem Lett 13: 2493-6 (2003) BindingDB Entry DOI: 10.7270/Q2CN74G5
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM50130954 (6,7-Dimethyl-4a,5,6,7,8,8a-hexahydro-quinazoline-2...) Show SMILES CC1CC2N=C(N)N=C(N)C2CC1C |t:4,7| Show InChI InChI=1S/C10H18N4/c1-5-3-7-8(4-6(5)2)13-10(12)14-9(7)11/h5-8H,3-4H2,1-2H3,(H4,11,12,13,14)	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	790	n/a	n/a	n/a	n/a	n/a	n/a
McMaster University Curated by ChEMBL					Assay Description Inhibition of Escherichia coli Dihydrofolate reductase in presence of 30 uM Dihydrofolate reductase				Bioorg Med Chem Lett 13: 2493-6 (2003) BindingDB Entry DOI: 10.7270/Q2CN74G5
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM18046 (5-((4-methylphenyl)thio)-quinazoline 2,4-diamine, ...) Show SMILES Cc1ccc(Sc2cccc3nc(N)nc(N)c23)cc1 Show InChI InChI=1S/C15H14N4S/c1-9-5-7-10(8-6-9)20-12-4-2-3-11-13(12)14(16)19-15(17)18-11/h2-8H,1H3,(H4,16,17,18,19)	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	n/a	n/a	820	n/a	n/a	n/a	n/a	n/a	n/a
McMaster University Curated by ChEMBL					Assay Description Inhibition of Escherichia coli Dihydrofolate reductase in presence of 100 uM Dihydrofolate reductase				Bioorg Med Chem Lett 13: 2493-6 (2003) BindingDB Entry DOI: 10.7270/Q2CN74G5
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM50130952 (5-(4-(trifluoromethyl)benzyloxy)quinazoline-2,4-di...) Show SMILES Nc1nc(N)c2c(OCc3ccc(cc3)C(F)(F)F)cccc2n1 Show InChI InChI=1S/C16H13F3N4O/c17-16(18,19)10-6-4-9(5-7-10)8-24-12-3-1-2-11-13(12)14(20)23-15(21)22-11/h1-7H,8H2,(H4,20,21,22,23)	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	1.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
McMaster University Curated by ChEMBL					Assay Description Inhibition of Escherichia coli Dihydrofolate reductase in presence of 30 uM Dihydrofolate reductase				Bioorg Med Chem Lett 13: 2493-6 (2003) BindingDB Entry DOI: 10.7270/Q2CN74G5
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM50130954 (6,7-Dimethyl-4a,5,6,7,8,8a-hexahydro-quinazoline-2...) Show SMILES CC1CC2N=C(N)N=C(N)C2CC1C |t:4,7| Show InChI InChI=1S/C10H18N4/c1-5-3-7-8(4-6(5)2)13-10(12)14-9(7)11/h5-8H,3-4H2,1-2H3,(H4,11,12,13,14)	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	2.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
McMaster University Curated by ChEMBL					Assay Description Inhibition of Escherichia coli Dihydrofolate reductase in presence of 100 uM Dihydrofolate reductase				Bioorg Med Chem Lett 13: 2493-6 (2003) BindingDB Entry DOI: 10.7270/Q2CN74G5
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM18055 (3-({[(4-methoxyphenyl)methyl]sulfanyl}methanimidoy...) Show SMILES COc1ccc(CSC(=N)NC(N)=N)cc1 Show InChI InChI=1S/C10H14N4OS/c1-15-8-4-2-7(3-5-8)6-16-10(13)14-9(11)12/h2-5H,6H2,1H3,(H5,11,12,13,14)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.30E+3	n/a	n/a	n/a	n/a	7.0	30
University of Prince Edward Island					Assay Description The DHFR inhibition observed with each derivative was characterized by determination and comparison of the IC50 values. IC50 determinations were perf...				J Med Chem 49: 6977-86 (2006) Article DOI: 10.1021/jm060570v BindingDB Entry DOI: 10.7270/Q2T43RCM
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM18056 (3-({[(3,4-dichlorophenyl)methyl]sulfanyl}methanimi...) Show SMILES NC(=N)NC(=N)SCc1ccc(Cl)c(Cl)c1 Show InChI InChI=1S/C9H10Cl2N4S/c10-6-2-1-5(3-7(6)11)4-16-9(14)15-8(12)13/h1-3H,4H2,(H5,12,13,14,15)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.70E+3	n/a	n/a	n/a	n/a	7.0	30
University of Prince Edward Island					Assay Description The DHFR inhibition observed with each derivative was characterized by determination and comparison of the IC50 values. IC50 determinations were perf...				J Med Chem 49: 6977-86 (2006) Article DOI: 10.1021/jm060570v BindingDB Entry DOI: 10.7270/Q2T43RCM
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM18051 (3-({[(3-methoxyphenyl)methyl]sulfanyl}methanimidoy...) Show SMILES COc1cccc(CSC(=N)NC(N)=N)c1 Show InChI InChI=1S/C10H14N4OS/c1-15-8-4-2-3-7(5-8)6-16-10(13)14-9(11)12/h2-5H,6H2,1H3,(H5,11,12,13,14)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.80E+3	n/a	n/a	n/a	n/a	7.0	30
University of Prince Edward Island					Assay Description The DHFR inhibition observed with each derivative was characterized by determination and comparison of the IC50 values. IC50 determinations were perf...				J Med Chem 49: 6977-86 (2006) Article DOI: 10.1021/jm060570v BindingDB Entry DOI: 10.7270/Q2T43RCM
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM18052 (3-[({[3-(trifluoromethyl)phenyl]methyl}sulfanyl)me...) Show SMILES NC(=N)NC(=N)SCc1cccc(c1)C(F)(F)F Show InChI InChI=1S/C10H11F3N4S/c11-10(12,13)7-3-1-2-6(4-7)5-18-9(16)17-8(14)15/h1-4H,5H2,(H5,14,15,16,17)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	DrugBank MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	n/a	n/a	4.30E+3	n/a	n/a	n/a	n/a	7.0	30
University of Prince Edward Island					Assay Description The DHFR inhibition observed with each derivative was characterized by determination and comparison of the IC50 values. IC50 determinations were perf...				J Med Chem 49: 6977-86 (2006) Article DOI: 10.1021/jm060570v BindingDB Entry DOI: 10.7270/Q2T43RCM
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dihydrofolate reductase (Escherichia coli)	BDBM18064 (3-[({[3,5-bis(trifluoromethyl)phenyl]methyl}sulfan...) Show SMILES NC(=N)NC(=N)SCc1cc(cc(c1)C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C11H10F6N4S/c12-10(13,14)6-1-5(2-7(3-6)11(15,16)17)4-22-9(20)21-8(18)19/h1-3H,4H2,(H5,18,19,20,21)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.60E+3	n/a	n/a	n/a	n/a	7.0	30
University of Prince Edward Island					Assay Description The DHFR inhibition observed with each derivative was characterized by determination and comparison of the IC50 values. IC50 determinations were perf...				J Med Chem 49: 6977-86 (2006) Article DOI: 10.1021/jm060570v BindingDB Entry DOI: 10.7270/Q2T43RCM
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM50130958 (7-Methyl-4a,5,6,7,8,8a-hexahydro-quinazoline-2,4-d...) Show SMILES CC1CCC2C(C1)N=C(N)N=C2N |c:11,t:8| Show InChI InChI=1S/C9H16N4/c1-5-2-3-6-7(4-5)12-9(11)13-8(6)10/h5-7H,2-4H2,1H3,(H4,10,11,12,13)	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.10E+4	n/a	n/a	n/a	n/a	n/a	n/a
McMaster University Curated by ChEMBL					Assay Description Inhibition constant against Dihydrofolate reductase				Bioorg Med Chem Lett 13: 2493-6 (2003) BindingDB Entry DOI: 10.7270/Q2CN74G5
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM50130953 (2,4-Diamino-1,6-bis-(4-fluoro-phenyl)-[1,3,5]triaz...) Show SMILES Nc1nc(-c2ccc(F)cc2)n(-c2ccc(F)cc2)c(=[NH2+])n1 Show InChI InChI=1S/C15H11F2N5/c16-10-3-1-9(2-4-10)13-20-14(18)21-15(19)22(13)12-7-5-11(17)6-8-12/h1-8H,(H3,18,19,21)/p+1	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	PubMed	n/a	n/a	1.10E+4	n/a	n/a	n/a	n/a	n/a	n/a
McMaster University Curated by ChEMBL					Assay Description Inhibition of Escherichia coli Dihydrofolate reductase in presence of 30 uM Dihydrofolate reductase				Bioorg Med Chem Lett 13: 2493-6 (2003) BindingDB Entry DOI: 10.7270/Q2CN74G5
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM18057 (3-({[(4-methylphenyl)methyl]sulfanyl}methanimidoyl...) Show SMILES Cc1ccc(CSC(=N)NC(N)=N)cc1 Show InChI InChI=1S/C10H14N4S/c1-7-2-4-8(5-3-7)6-15-10(13)14-9(11)12/h2-5H,6H2,1H3,(H5,11,12,13,14)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.26E+4	n/a	n/a	n/a	n/a	7.0	30
University of Prince Edward Island					Assay Description The DHFR inhibition observed with each derivative was characterized by determination and comparison of the IC50 values. IC50 determinations were perf...				J Med Chem 49: 6977-86 (2006) Article DOI: 10.1021/jm060570v BindingDB Entry DOI: 10.7270/Q2T43RCM
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM18058 (3-[({[4-(trifluoromethyl)phenyl]methyl}sulfanyl)me...) Show SMILES NC(=N)NC(=N)SCc1ccc(cc1)C(F)(F)F Show InChI InChI=1S/C10H11F3N4S/c11-10(12,13)7-3-1-6(2-4-7)5-18-9(16)17-8(14)15/h1-4H,5H2,(H5,14,15,16,17)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.30E+4	n/a	n/a	n/a	n/a	7.0	30
University of Prince Edward Island					Assay Description The DHFR inhibition observed with each derivative was characterized by determination and comparison of the IC50 values. IC50 determinations were perf...				J Med Chem 49: 6977-86 (2006) Article DOI: 10.1021/jm060570v BindingDB Entry DOI: 10.7270/Q2T43RCM
					More data for this Ligand-Target Pair

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