Compile Data Set for Download or QSAR

Found 9 hits Enz. Inhib. hit(s) with all data for assayid = 2 entry = 50047799   

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)	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	Article PubMed	0.220	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Inhibition of recombinant Escherichia coli DHFR expressed in Escherichia coli BL21(DE3) cells assessed as reduction in NADPH oxidation using dihydrof...				ACS Med Chem Lett 7: 692-6 (2016) Article DOI: 10.1021/acsmedchemlett.6b00120 BindingDB Entry DOI: 10.7270/Q2DJ5HKK
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM210930 (UCP1173) Show SMILES CCc1nc(N)nc(N)c1C#C[C@H](C)c1cc(OC)cc(c1)-c1ccc(cc1)C(O)=O |r| Show InChI InChI=1S/C24H24N4O3/c1-4-21-20(22(25)28-24(26)27-21)10-5-14(2)17-11-18(13-19(12-17)31-3)15-6-8-16(9-7-15)23(29)30/h6-9,11-14H,4H2,1-3H3,(H,29,30)(H4,25,26,27,28)/t14-/m0/s1	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	0.910	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Inhibition of recombinant Escherichia coli DHFR expressed in Escherichia coli BL21(DE3) cells assessed as reduction in NADPH oxidation using dihydrof...				ACS Med Chem Lett 7: 692-6 (2016) Article DOI: 10.1021/acsmedchemlett.6b00120 BindingDB Entry DOI: 10.7270/Q2DJ5HKK
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM50190621 (CHEMBL3827532 | US10870625, Compound 15) Show SMILES CCc1nc(N)nc(N)c1C#CCc1cc(ccc1OC)-c1ccc(cc1)C(O)=O Show InChI InChI=1S/C23H22N4O3/c1-3-19-18(21(24)27-23(25)26-19)6-4-5-17-13-16(11-12-20(17)30-2)14-7-9-15(10-8-14)22(28)29/h7-13H,3,5H2,1-2H3,(H,28,29)(H4,24,25,26,27)	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	0.980	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Inhibition of recombinant Escherichia coli DHFR expressed in Escherichia coli BL21(DE3) cells assessed as reduction in NADPH oxidation using dihydrof...				ACS Med Chem Lett 7: 692-6 (2016) Article DOI: 10.1021/acsmedchemlett.6b00120 BindingDB Entry DOI: 10.7270/Q2DJ5HKK
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM210929 (UCP1172) Show SMILES CCc1nc(N)nc(N)c1C#C[C@@H](C)c1cc(OC)cc(c1)-c1ccc(cc1)C(O)=O |r| Show InChI InChI=1S/C24H24N4O3/c1-4-21-20(22(25)28-24(26)27-21)10-5-14(2)17-11-18(13-19(12-17)31-3)15-6-8-16(9-7-15)23(29)30/h6-9,11-14H,4H2,1-3H3,(H,29,30)(H4,25,26,27,28)/t14-/m1/s1	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Inhibition of recombinant Escherichia coli DHFR expressed in Escherichia coli BL21(DE3) cells assessed as reduction in NADPH oxidation using dihydrof...				ACS Med Chem Lett 7: 692-6 (2016) Article DOI: 10.1021/acsmedchemlett.6b00120 BindingDB Entry DOI: 10.7270/Q2DJ5HKK
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM50190622 (CHEMBL3827326) Show SMILES CC(O)=O.CCc1nc(N)nc(N)c1C#C[C@H](C)c1cc(ccc1OC)-c1ccc(cc1)C(O)=O |r| Show InChI InChI=1S/C24H24N4O3.C2H4O2/c1-4-20-18(22(25)28-24(26)27-20)11-5-14(2)19-13-17(10-12-21(19)31-3)15-6-8-16(9-7-15)23(29)30;1-2(3)4/h6-10,12-14H,4H2,1-3H3,(H,29,30)(H4,25,26,27,28);1H3,(H,3,4)/t14-;/m0./s1	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Inhibition of recombinant Escherichia coli DHFR expressed in Escherichia coli BL21(DE3) cells assessed as reduction in NADPH oxidation using dihydrof...				ACS Med Chem Lett 7: 692-6 (2016) Article DOI: 10.1021/acsmedchemlett.6b00120 BindingDB Entry DOI: 10.7270/Q2DJ5HKK
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM50190619 (CHEMBL3827086 | US10870625, Compound 14) Show SMILES CCc1nc(N)nc(N)c1C#CCc1cc(ccc1OC)-c1ccccc1C(O)=O Show InChI InChI=1S/C23H22N4O3/c1-3-19-18(21(24)27-23(25)26-19)10-6-7-15-13-14(11-12-20(15)30-2)16-8-4-5-9-17(16)22(28)29/h4-5,8-9,11-13H,3,7H2,1-2H3,(H,28,29)(H4,24,25,26,27)	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Inhibition of recombinant Escherichia coli DHFR expressed in Escherichia coli BL21(DE3) cells assessed as reduction in NADPH oxidation using dihydrof...				ACS Med Chem Lett 7: 692-6 (2016) Article DOI: 10.1021/acsmedchemlett.6b00120 BindingDB Entry DOI: 10.7270/Q2DJ5HKK
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM210928 (UCP1164) Show SMILES CCc1nc(N)nc(N)c1C#C[C@@H](C)c1cc(ccc1OC)-c1ccc(cc1)C(O)=O |r| Show InChI InChI=1S/C24H24N4O3/c1-4-20-18(22(25)28-24(26)27-20)11-5-14(2)19-13-17(10-12-21(19)31-3)15-6-8-16(9-7-15)23(29)30/h6-10,12-14H,4H2,1-3H3,(H,29,30)(H4,25,26,27,28)/t14-/m1/s1	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	3.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Inhibition of recombinant Escherichia coli DHFR expressed in Escherichia coli BL21(DE3) cells assessed as reduction in NADPH oxidation using dihydrof...				ACS Med Chem Lett 7: 692-6 (2016) Article DOI: 10.1021/acsmedchemlett.6b00120 BindingDB Entry DOI: 10.7270/Q2DJ5HKK
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM210931 (UCP1175) Show SMILES CCc1nc(N)nc(N)c1C#CCc1cc(OC)cc(c1)-c1ccc(cc1)C(O)=O Show InChI InChI=1S/C23H22N4O3/c1-3-20-19(21(24)27-23(25)26-20)6-4-5-14-11-17(13-18(12-14)30-2)15-7-9-16(10-8-15)22(28)29/h7-13H,3,5H2,1-2H3,(H,28,29)(H4,24,25,26,27)	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	5.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Inhibition of recombinant Escherichia coli DHFR expressed in Escherichia coli BL21(DE3) cells assessed as reduction in NADPH oxidation using dihydrof...				ACS Med Chem Lett 7: 692-6 (2016) Article DOI: 10.1021/acsmedchemlett.6b00120 BindingDB Entry DOI: 10.7270/Q2DJ5HKK
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM50190620 (CHEMBL3828724) Show SMILES OC(=O)C(F)(F)F.CCc1nc(N)nc(N)c1C#CCc1cc(ccc1OC)-c1cccc(c1)C(O)=O Show InChI InChI=1S/C23H22N4O3.C2HF3O2/c1-3-19-18(21(24)27-23(25)26-19)9-5-7-16-12-15(10-11-20(16)30-2)14-6-4-8-17(13-14)22(28)29;3-2(4,5)1(6)7/h4,6,8,10-13H,3,7H2,1-2H3,(H,28,29)(H4,24,25,26,27);(H,6,7)	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	5.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Inhibition of recombinant Escherichia coli DHFR expressed in Escherichia coli BL21(DE3) cells assessed as reduction in NADPH oxidation using dihydrof...				ACS Med Chem Lett 7: 692-6 (2016) Article DOI: 10.1021/acsmedchemlett.6b00120 BindingDB Entry DOI: 10.7270/Q2DJ5HKK
					More data for this Ligand-Target Pair