Compile Data Set for Download or QSAR

Found 21 hits Enz. Inhib. hit(s) with all data for entry = 50035563   

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)	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	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	0.0210	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Binding affinity against Dihydrofolate reductase of Escherichia coli				J Med Chem 28: 303-11 (1985) BindingDB Entry DOI: 10.7270/Q2J966Z0
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM50026300 (6-[5-(2,4-Diamino-pyrimidin-5-ylmethyl)-2,3-dimeth...) Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OCCCCCC(O)=O)c1OC Show InChI InChI=1S/C19H26N4O5/c1-26-14-9-12(8-13-11-22-19(21)23-18(13)20)10-15(17(14)27-2)28-7-5-3-4-6-16(24)25/h9-11H,3-8H2,1-2H3,(H,24,25)(H4,20,21,22,23)	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	0.0240	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Binding affinity against Dihydrofolate reductase of Escherichia coli				J Med Chem 28: 303-11 (1985) BindingDB Entry DOI: 10.7270/Q2J966Z0
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM50026308 (4-[5-(2,4-Diamino-pyrimidin-5-ylmethyl)-2,3-dimeth...) Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OCCCC(O)=O)c1OC Show InChI InChI=1S/C17H22N4O5/c1-24-12-7-10(6-11-9-20-17(19)21-16(11)18)8-13(15(12)25-2)26-5-3-4-14(22)23/h7-9H,3-6H2,1-2H3,(H,22,23)(H4,18,19,20,21)	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.0350	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Binding affinity against Dihydrofolate reductase of Escherichia coli				J Med Chem 28: 303-11 (1985) BindingDB Entry DOI: 10.7270/Q2J966Z0
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM50026318 (7-[5-(2,4-Diamino-pyrimidin-5-ylmethyl)-2,3-dimeth...) Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OCCCCCCC(O)=O)c1OC Show InChI InChI=1S/C20H28N4O5/c1-27-15-10-13(9-14-12-23-20(22)24-19(14)21)11-16(18(15)28-2)29-8-6-4-3-5-7-17(25)26/h10-12H,3-9H2,1-2H3,(H,25,26)(H4,21,22,23,24)	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.0500	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Binding affinity against Dihydrofolate reductase of Escherichia coli				J Med Chem 28: 303-11 (1985) BindingDB Entry DOI: 10.7270/Q2J966Z0
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM50026314 (5-[5-(2,4-Diamino-pyrimidin-5-ylmethyl)-2,3-dimeth...) Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OCCCCC(O)=O)c1OC Show InChI InChI=1S/C18H24N4O5/c1-25-13-8-11(7-12-10-21-18(20)22-17(12)19)9-14(16(13)26-2)27-6-4-3-5-15(23)24/h8-10H,3-7H2,1-2H3,(H,23,24)(H4,19,20,21,22)	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.0660	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Binding affinity against Dihydrofolate reductase of Escherichia coli				J Med Chem 28: 303-11 (1985) BindingDB Entry DOI: 10.7270/Q2J966Z0
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM50026307 (3-[5-(2,4-Diamino-pyrimidin-5-ylmethyl)-2,3-dimeth...) Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OCCC(O)=O)c1OC Show InChI InChI=1S/C16H20N4O5/c1-23-11-6-9(5-10-8-19-16(18)20-15(10)17)7-12(14(11)24-2)25-4-3-13(21)22/h6-8H,3-5H2,1-2H3,(H,21,22)(H4,17,18,19,20)	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.370	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Binding affinity against Dihydrofolate reductase of Escherichia coli				J Med Chem 28: 303-11 (1985) BindingDB Entry DOI: 10.7270/Q2J966Z0
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM50026317 (4-[5-(2,4-Diamino-pyrimidin-5-ylmethyl)-2,3-dimeth...) Show SMILES CCOC(=O)CCCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC Show InChI InChI=1S/C19H26N4O5/c1-4-27-16(24)6-5-7-28-15-10-12(9-14(25-2)17(15)26-3)8-13-11-22-19(21)23-18(13)20/h9-11H,4-8H2,1-3H3,(H4,20,21,22,23)	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.470	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Binding affinity against Dihydrofolate reductase of Escherichia coli				J Med Chem 28: 303-11 (1985) BindingDB Entry DOI: 10.7270/Q2J966Z0
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM50026316 (5-[5-(2,4-Diamino-pyrimidin-5-ylmethyl)-2,3-dimeth...) Show SMILES COC(=O)CCCCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC Show InChI InChI=1S/C19H26N4O5/c1-25-14-9-12(8-13-11-22-19(21)23-18(13)20)10-15(17(14)27-3)28-7-5-4-6-16(24)26-2/h9-11H,4-8H2,1-3H3,(H4,20,21,22,23)	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.760	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Binding affinity against Dihydrofolate reductase of Escherichia coli				J Med Chem 28: 303-11 (1985) BindingDB Entry DOI: 10.7270/Q2J966Z0
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM50026306 (6-[5-(2,4-Diamino-pyrimidin-5-ylmethyl)-2,3-dimeth...) Show SMILES COC(=O)CCCCCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC Show InChI InChI=1S/C20H28N4O5/c1-26-15-10-13(9-14-12-23-20(22)24-19(14)21)11-16(18(15)28-3)29-8-6-4-5-7-17(25)27-2/h10-12H,4-9H2,1-3H3,(H4,21,22,23,24)	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.860	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Binding affinity against Dihydrofolate reductase Inhibitor of Escherichia coli				J Med Chem 28: 303-11 (1985) BindingDB Entry DOI: 10.7270/Q2J966Z0
					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	1.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Binding affinity against Dihydrofolate reductase of Escherichia coli				J Med Chem 28: 303-11 (1985) BindingDB Entry DOI: 10.7270/Q2J966Z0
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM50026304 (7-[5-(2,4-Diamino-pyrimidin-5-ylmethyl)-2,3-dimeth...) Show SMILES COC(=O)CCCCCCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC Show InChI InChI=1S/C21H30N4O5/c1-27-16-11-14(10-15-13-24-21(23)25-20(15)22)12-17(19(16)29-3)30-9-7-5-4-6-8-18(26)28-2/h11-13H,4-10H2,1-3H3,(H4,22,23,24,25)	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Binding affinity against Dihydrofolate reductase of Escherichia coli				J Med Chem 28: 303-11 (1985) BindingDB Entry DOI: 10.7270/Q2J966Z0
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM50026313 (5-[4-(2,4-Diamino-pyrimidin-5-ylmethyl)-2,6-dimeth...) Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCCCC(O)=O Show InChI InChI=1S/C18H24N4O5/c1-25-13-8-11(7-12-10-21-18(20)22-17(12)19)9-14(26-2)16(13)27-6-4-3-5-15(23)24/h8-10H,3-7H2,1-2H3,(H,23,24)(H4,19,20,21,22)	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	2.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Binding affinity against Dihydrofolate reductase of Escherichia coli				J Med Chem 28: 303-11 (1985) BindingDB Entry DOI: 10.7270/Q2J966Z0
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM50026309 (4-[4-(2,4-Diamino-pyrimidin-5-ylmethyl)-2,6-dimeth...) Show SMILES CCOC(=O)CCCOc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC Show InChI InChI=1S/C19H26N4O5/c1-4-27-16(24)6-5-7-28-17-14(25-2)9-12(10-15(17)26-3)8-13-11-22-19(21)23-18(13)20/h9-11H,4-8H2,1-3H3,(H4,20,21,22,23)	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	2.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Binding affinity against Dihydrofolate reductase of Escherichia coli				J Med Chem 28: 303-11 (1985) BindingDB Entry DOI: 10.7270/Q2J966Z0
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM50026302 (CHEMBL14201 | [5-(2,4-Diamino-pyrimidin-5-ylmethyl...) Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OCC(O)=O)c1OC Show InChI InChI=1S/C15H18N4O5/c1-22-10-4-8(3-9-6-18-15(17)19-14(9)16)5-11(13(10)23-2)24-7-12(20)21/h4-6H,3,7H2,1-2H3,(H,20,21)(H4,16,17,18,19)	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	2.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Binding affinity against Dihydrofolate reductase of Escherichia coli				J Med Chem 28: 303-11 (1985) BindingDB Entry DOI: 10.7270/Q2J966Z0
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM50026305 (CHEMBL322001 | [4-(2,4-Diamino-pyrimidin-5-ylmethy...) Show SMILES CCOC(=O)COc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC Show InChI InChI=1S/C17H22N4O5/c1-4-25-14(22)9-26-15-12(23-2)6-10(7-13(15)24-3)5-11-8-20-17(19)21-16(11)18/h6-8H,4-5,9H2,1-3H3,(H4,18,19,20,21)	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	2.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Binding affinity against Dihydrofolate reductase of Escherichia coli				J Med Chem 28: 303-11 (1985) BindingDB Entry DOI: 10.7270/Q2J966Z0
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM50026310 (6-[4-(2,4-Diamino-pyrimidin-5-ylmethyl)-2,6-dimeth...) Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCCCCC(O)=O Show InChI InChI=1S/C19H26N4O5/c1-26-14-9-12(8-13-11-22-19(21)23-18(13)20)10-15(27-2)17(14)28-7-5-3-4-6-16(24)25/h9-11H,3-8H2,1-2H3,(H,24,25)(H4,20,21,22,23)	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL MCE PC cid PC sid UniChem Similars	PubMed	3.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Binding affinity against Dihydrofolate reductase of Escherichia coli				J Med Chem 28: 303-11 (1985) BindingDB Entry DOI: 10.7270/Q2J966Z0
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM50026301 (5-[4-(2,4-Diamino-pyrimidin-5-ylmethyl)-2,6-dimeth...) Show SMILES COC(=O)CCCCOc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC Show InChI InChI=1S/C19H26N4O5/c1-25-14-9-12(8-13-11-22-19(21)23-18(13)20)10-15(26-2)17(14)28-7-5-4-6-16(24)27-3/h9-11H,4-8H2,1-3H3,(H4,20,21,22,23)	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	4.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Binding affinity against Dihydrofolate reductase of Escherichia coli				J Med Chem 28: 303-11 (1985) BindingDB Entry DOI: 10.7270/Q2J966Z0
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM50026311 (4-[4-(2,4-Diamino-pyrimidin-5-ylmethyl)-2,6-dimeth...) Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCCC(O)=O Show InChI InChI=1S/C17H22N4O5/c1-24-12-7-10(6-11-9-20-17(19)21-16(11)18)8-13(25-2)15(12)26-5-3-4-14(22)23/h7-9H,3-6H2,1-2H3,(H,22,23)(H4,18,19,20,21)	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL MCE PC cid PC sid UniChem Similars	PubMed	5.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Relative Binding affinity against Dihydrofolate reductase of Escherichia coli				J Med Chem 28: 303-11 (1985) BindingDB Entry DOI: 10.7270/Q2J966Z0
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM50367239 (CHEMBL318078) Show SMILES COC(=O)CCCCCOc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC Show InChI InChI=1S/C20H28N4O5/c1-26-15-10-13(9-14-12-23-20(22)24-19(14)21)11-16(27-2)18(15)29-8-6-4-5-7-17(25)28-3/h10-12H,4-9H2,1-3H3,(H4,21,22,23,24)	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	9.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Binding affinity against Dihydrofolate reductase of Escherichia coli				J Med Chem 28: 303-11 (1985) BindingDB Entry DOI: 10.7270/Q2J966Z0
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM50026315 (CHEMBL266611 | [5-(2,4-Diamino-pyrimidin-5-ylmethy...) Show SMILES COC(=O)COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC Show InChI InChI=1S/C16H20N4O5/c1-22-11-5-9(4-10-7-19-16(18)20-15(10)17)6-12(14(11)24-3)25-8-13(21)23-2/h5-7H,4,8H2,1-3H3,(H4,17,18,19,20)	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	11	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Binding affinity against Dihydrofolate reductase Inhibitor of Escherichia coli				J Med Chem 28: 303-11 (1985) BindingDB Entry DOI: 10.7270/Q2J966Z0
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM50367240 (CHEMBL104675) Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCC(O)=O Show InChI InChI=1S/C15H18N4O5/c1-22-10-4-8(3-9-6-18-15(17)19-14(9)16)5-11(23-2)13(10)24-7-12(20)21/h4-6H,3,7H2,1-2H3,(H,20,21)(H4,16,17,18,19)	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	16	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Binding affinity against Dihydrofolate reductase of Escherichia coli				J Med Chem 28: 303-11 (1985) BindingDB Entry DOI: 10.7270/Q2J966Z0
					More data for this Ligand-Target Pair