Compile Data Set for Download or QSAR

Found 20 hits Enz. Inhib. hit(s) with all data for entry = 50008851   

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
Thymidylate synthase (Escherichia coli)	BDBM50008294 (2-(4-(((2-amino-4-oxo-1,4-dihydroquinazolin-6-yl)m...) Show SMILES Nc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 Show InChI InChI=1S/C24H23N5O6/c1-2-11-29(13-14-3-8-18-17(12-14)22(33)28-24(25)27-18)16-6-4-15(5-7-16)21(32)26-19(23(34)35)9-10-20(30)31/h1,3-8,12,19H,9-11,13H2,(H,26,32)(H,30,31)(H,34,35)(H3,25,27,28,33)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	95	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Università di Modena e Reggio Emilia Curated by ChEMBL					Assay Description In vitro inhibition of Lactobacillus casei Thymidylate synthase.				J Med Chem 42: 2112-24 (1999) Article DOI: 10.1021/jm9900016 BindingDB Entry DOI: 10.7270/Q23F4NT5
					More data for this Ligand-Target Pair				3D Structure (docked)
Thymidylate synthase (Escherichia coli)	BDBM50077837 (3-(3-Chloro-4-hydroxy-phenyl)-3-hydroxy-6-nitro-3H...) Show SMILES Oc1ccc(cc1Cl)C1(O)OC(=O)c2cccc3c(ccc1c23)[N+]([O-])=O Show InChI InChI=1S/C18H10ClNO6/c19-13-8-9(4-7-15(13)21)18(23)12-5-6-14(20(24)25)10-2-1-3-11(16(10)12)17(22)26-18/h1-8,21,23H	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	250	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Università di Modena e Reggio Emilia Curated by ChEMBL					Assay Description In vitro inhibition of Lactobacillus casei Thymidylate synthase.				J Med Chem 42: 2112-24 (1999) Article DOI: 10.1021/jm9900016 BindingDB Entry DOI: 10.7270/Q23F4NT5
					More data for this Ligand-Target Pair
Thymidylate synthase (Escherichia coli)	BDBM18763 (1,8-naphthalein derivative, 10 | 4,4-bis(3-chloro-...) Show SMILES Oc1ccc(cc1Cl)C1(OC(=O)c2cccc3cccc1c23)c1ccc(O)c(Cl)c1 Show InChI InChI=1S/C24H14Cl2O4/c25-18-11-14(7-9-20(18)27)24(15-8-10-21(28)19(26)12-15)17-6-2-4-13-3-1-5-16(22(13)17)23(29)30-24/h1-12,27-28H	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Università di Modena e Reggio Emilia Curated by ChEMBL					Assay Description In vitro inhibition of Lactobacillus casei Thymidylate synthase.				J Med Chem 42: 2112-24 (1999) Article DOI: 10.1021/jm9900016 BindingDB Entry DOI: 10.7270/Q23F4NT5
					More data for this Ligand-Target Pair
Thymidylate synthase (Escherichia coli)	BDBM50077852 (6-Chloro-3,3-bis-(4-hydroxy-phenyl)-3H-benzo[de]is...) Show SMILES Oc1ccc(cc1)C1(OC(=O)c2cccc3c(Cl)ccc1c23)c1ccc(O)cc1 Show InChI InChI=1S/C24H15ClO4/c25-21-13-12-20-22-18(21)2-1-3-19(22)23(28)29-24(20,14-4-8-16(26)9-5-14)15-6-10-17(27)11-7-15/h1-13,26-27H	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Università di Modena e Reggio Emilia Curated by ChEMBL					Assay Description In vitro inhibition of Lactobacillus casei Thymidylate synthase.				J Med Chem 42: 2112-24 (1999) Article DOI: 10.1021/jm9900016 BindingDB Entry DOI: 10.7270/Q23F4NT5
					More data for this Ligand-Target Pair
Thymidylate synthase (Escherichia coli)	BDBM18764 (1,8-naphthalein derivative, 11 | 8-chloro-4,4-bis(...) Show SMILES Oc1ccc(cc1Cl)C1(OC(=O)c2cccc3c(Cl)ccc1c23)c1ccc(O)c(Cl)c1 Show InChI InChI=1S/C24H13Cl3O4/c25-17-7-6-16-22-14(17)2-1-3-15(22)23(30)31-24(16,12-4-8-20(28)18(26)10-12)13-5-9-21(29)19(27)11-13/h1-11,28-29H	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	730	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Università di Modena e Reggio Emilia Curated by ChEMBL					Assay Description In vitro inhibition of Lactobacillus casei Thymidylate synthase.				J Med Chem 42: 2112-24 (1999) Article DOI: 10.1021/jm9900016 BindingDB Entry DOI: 10.7270/Q23F4NT5
					More data for this Ligand-Target Pair
Thymidylate synthase (Escherichia coli)	BDBM50077849 (3,3-Bis-(4-hydroxy-phenyl)-6-nitro-3H-benzo[de]iso...) Show SMILES Oc1ccc(cc1)C1(OC(=O)c2cccc3c(ccc1c23)[N+]([O-])=O)c1ccc(O)cc1 Show InChI InChI=1S/C24H15NO6/c26-16-8-4-14(5-9-16)24(15-6-10-17(27)11-7-15)20-12-13-21(25(29)30)18-2-1-3-19(22(18)20)23(28)31-24/h1-13,26-27H	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem	Article PubMed	1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Università di Modena e Reggio Emilia Curated by ChEMBL					Assay Description In vitro inhibition of Lactobacillus casei Thymidylate synthase.				J Med Chem 42: 2112-24 (1999) Article DOI: 10.1021/jm9900016 BindingDB Entry DOI: 10.7270/Q23F4NT5
					More data for this Ligand-Target Pair
Thymidylate synthase (Escherichia coli)	BDBM50077838 (3,3-Bis-(3-fluoro-4-hydroxy-phenyl)-3H-naphtho[2,3...) Show SMILES Oc1ccc(cc1F)C1(OC(=O)c2cc3ccccc3cc12)c1ccc(O)c(F)c1 Show InChI InChI=1S/C24H14F2O4/c25-19-11-15(5-7-21(19)27)24(16-6-8-22(28)20(26)12-16)18-10-14-4-2-1-3-13(14)9-17(18)23(29)30-24/h1-12,27-28H	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.50E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Università di Modena e Reggio Emilia Curated by ChEMBL					Assay Description In vitro inhibition of Lactobacillus casei Thymidylate synthase.				J Med Chem 42: 2112-24 (1999) Article DOI: 10.1021/jm9900016 BindingDB Entry DOI: 10.7270/Q23F4NT5
					More data for this Ligand-Target Pair
Thymidylate synthase (Escherichia coli)	BDBM50077836 (7,7-Bis-(4-hydroxy-phenyl)-2,7-dihydro-1H-6-oxa-cy...) Show SMILES Oc1ccc(cc1)C1(OC(=O)c2ccc3CCc4ccc1c2c34)c1ccc(O)cc1 Show InChI InChI=1S/C26H18O4/c27-19-9-5-17(6-10-19)26(18-7-11-20(28)12-8-18)22-14-4-16-2-1-15-3-13-21(25(29)30-26)24(22)23(15)16/h3-14,27-28H,1-2H2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.50E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Università di Modena e Reggio Emilia Curated by ChEMBL					Assay Description In vitro inhibition of Lactobacillus casei Thymidylate synthase.				J Med Chem 42: 2112-24 (1999) Article DOI: 10.1021/jm9900016 BindingDB Entry DOI: 10.7270/Q23F4NT5
					More data for this Ligand-Target Pair
Thymidylate synthase (Escherichia coli)	BDBM50077847 (3-(4-Hydroxy-naphthalen-1-yl)-3-(4-hydroxy-phenyl)...) Show SMILES Oc1ccc(cc1)C1(OC(=O)c2ccccc12)c1ccc(O)c2ccccc12 Show InChI InChI=1S/C24H16O4/c25-16-11-9-15(10-12-16)24(20-8-4-3-7-19(20)23(27)28-24)21-13-14-22(26)18-6-2-1-5-17(18)21/h1-14,25-26H	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.50E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Università di Modena e Reggio Emilia Curated by ChEMBL					Assay Description In vitro inhibition of Lactobacillus casei Thymidylate synthase.				J Med Chem 42: 2112-24 (1999) Article DOI: 10.1021/jm9900016 BindingDB Entry DOI: 10.7270/Q23F4NT5
					More data for this Ligand-Target Pair
Thymidylate synthase (Escherichia coli)	BDBM50077850 (3,3-Bis-(3-chloro-4-hydroxy-phenyl)-3H-naphtho[2,3...) Show SMILES Oc1ccc(cc1Cl)C1(OC(=O)c2cc3ccccc3cc12)c1ccc(O)c(Cl)c1 Show InChI InChI=1S/C24H14Cl2O4/c25-19-11-15(5-7-21(19)27)24(16-6-8-22(28)20(26)12-16)18-10-14-4-2-1-3-13(14)9-17(18)23(29)30-24/h1-12,27-28H	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.50E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Università di Modena e Reggio Emilia Curated by ChEMBL					Assay Description In vitro inhibition of Lactobacillus casei Thymidylate synthase.				J Med Chem 42: 2112-24 (1999) Article DOI: 10.1021/jm9900016 BindingDB Entry DOI: 10.7270/Q23F4NT5
					More data for this Ligand-Target Pair
Thymidylate synthase (Escherichia coli)	BDBM18769 (1,8-naphthalein derivative, 17 | 4,4-bis(3-fluoro-...) Show SMILES Oc1ccc(cc1F)C1(OC(=O)c2cccc3cccc1c23)c1ccc(O)c(F)c1 Show InChI InChI=1S/C24H14F2O4/c25-18-11-14(7-9-20(18)27)24(15-8-10-21(28)19(26)12-15)17-6-2-4-13-3-1-5-16(22(13)17)23(29)30-24/h1-12,27-28H	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.60E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Università di Modena e Reggio Emilia Curated by ChEMBL					Assay Description In vitro inhibition of Lactobacillus casei Thymidylate synthase.				J Med Chem 42: 2112-24 (1999) Article DOI: 10.1021/jm9900016 BindingDB Entry DOI: 10.7270/Q23F4NT5
					More data for this Ligand-Target Pair
Thymidylate synthase (Escherichia coli)	BDBM50077841 (6-Bromo-3,3-bis-(4-hydroxy-phenyl)-3H-benzo[de]iso...) Show SMILES Oc1ccc(cc1)C1(OC(=O)c2cccc3c(Br)ccc1c23)c1ccc(O)cc1 Show InChI InChI=1S/C24H15BrO4/c25-21-13-12-20-22-18(21)2-1-3-19(22)23(28)29-24(20,14-4-8-16(26)9-5-14)15-6-10-17(27)11-7-15/h1-13,26-27H	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.70E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Università di Modena e Reggio Emilia Curated by ChEMBL					Assay Description In vitro inhibition of Lactobacillus casei Thymidylate synthase.				J Med Chem 42: 2112-24 (1999) Article DOI: 10.1021/jm9900016 BindingDB Entry DOI: 10.7270/Q23F4NT5
					More data for this Ligand-Target Pair
Thymidylate synthase (Escherichia coli)	BDBM50077845 (3,3-Bis-(3-chloro-4-hydroxy-phenyl)-3H-isobenzofur...) Show SMILES Oc1ccc(cc1Cl)C1(OC(=O)c2ccccc12)c1ccc(O)c(Cl)c1 Show InChI InChI=1S/C20H12Cl2O4/c21-15-9-11(5-7-17(15)23)20(12-6-8-18(24)16(22)10-12)14-4-2-1-3-13(14)19(25)26-20/h1-10,23-24H	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	1.90E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Università di Modena e Reggio Emilia Curated by ChEMBL					Assay Description In vitro inhibition of Lactobacillus casei Thymidylate synthase.				J Med Chem 42: 2112-24 (1999) Article DOI: 10.1021/jm9900016 BindingDB Entry DOI: 10.7270/Q23F4NT5
					More data for this Ligand-Target Pair
Thymidylate synthase (Escherichia coli)	BDBM50077848 (3,3-Bis-(4-hydroxy-phenyl)-3H-benzo[de]isochromen-...) Show SMILES Oc1ccc(cc1)C1(OC(=O)c2cccc3cccc1c23)c1ccc(O)cc1 Show InChI InChI=1S/C24H16O4/c25-18-11-7-16(8-12-18)24(17-9-13-19(26)14-10-17)21-6-2-4-15-3-1-5-20(22(15)21)23(27)28-24/h1-14,25-26H	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.80E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Università di Modena e Reggio Emilia Curated by ChEMBL					Assay Description In vitro inhibition of Lactobacillus casei Thymidylate synthase.				J Med Chem 42: 2112-24 (1999) Article DOI: 10.1021/jm9900016 BindingDB Entry DOI: 10.7270/Q23F4NT5
					More data for this Ligand-Target Pair
Thymidylate synthase (Escherichia coli)	BDBM50077844 (3,3-Bis-(4-hydroxy-phenyl)-3H-isobenzofuran-1-one ...) Show SMILES Oc1ccc(cc1)C1(OC(=O)c2ccccc12)c1ccc(O)cc1 Show InChI InChI=1S/C20H14O4/c21-15-9-5-13(6-10-15)20(14-7-11-16(22)12-8-14)18-4-2-1-3-17(18)19(23)24-20/h1-12,21-22H	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	4.70E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Università di Modena e Reggio Emilia Curated by ChEMBL					Assay Description In vitro inhibition of Lactobacillus casei Thymidylate synthase.				J Med Chem 42: 2112-24 (1999) Article DOI: 10.1021/jm9900016 BindingDB Entry DOI: 10.7270/Q23F4NT5
					More data for this Ligand-Target Pair
Thymidylate synthase (Escherichia coli)	BDBM50077846 (6-Bromo-3,3-bis-(3-chloro-4-hydroxy-phenyl)-3H-ben...) Show SMILES Oc1ccc(cc1Cl)C1(OC(=O)c2cccc3c(Br)ccc1c23)c1ccc(O)c(Cl)c1 Show InChI InChI=1S/C24H13BrCl2O4/c25-17-7-6-16-22-14(17)2-1-3-15(22)23(30)31-24(16,12-4-8-20(28)18(26)10-12)13-5-9-21(29)19(27)11-13/h1-11,28-29H	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	6.30E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Università di Modena e Reggio Emilia Curated by ChEMBL					Assay Description In vitro inhibition of Lactobacillus casei Thymidylate synthase.				J Med Chem 42: 2112-24 (1999) Article DOI: 10.1021/jm9900016 BindingDB Entry DOI: 10.7270/Q23F4NT5
					More data for this Ligand-Target Pair
Thymidylate synthase (Escherichia coli)	BDBM50077851 (3,3-Bis-(4-hydroxy-phenyl)-3H-naphtho[2,3-c]furan-...) Show SMILES Oc1ccc(cc1)C1(OC(=O)c2cc3ccccc3cc12)c1ccc(O)cc1 Show InChI InChI=1S/C24H16O4/c25-19-9-5-17(6-10-19)24(18-7-11-20(26)12-8-18)22-14-16-4-2-1-3-15(16)13-21(22)23(27)28-24/h1-14,25-26H	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	7.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Università di Modena e Reggio Emilia Curated by ChEMBL					Assay Description In vitro inhibition of Lactobacillus casei Thymidylate synthase.				J Med Chem 42: 2112-24 (1999) Article DOI: 10.1021/jm9900016 BindingDB Entry DOI: 10.7270/Q23F4NT5
					More data for this Ligand-Target Pair
Thymidylate synthase (Escherichia coli)	BDBM50077839 (3-Hydroxy-3-(2-hydroxy-3-isopropyl-6-methyl-phenyl...) Show SMILES CC(C)c1ccc(C)c(c1O)C1(O)OC(=O)c2cccc3cccc1c23 Show InChI InChI=1S/C22H20O4/c1-12(2)15-11-10-13(3)19(20(15)23)22(25)17-9-5-7-14-6-4-8-16(18(14)17)21(24)26-22/h4-12,23,25H,1-3H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.60E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Università di Modena e Reggio Emilia Curated by ChEMBL					Assay Description In vitro inhibition of Lactobacillus casei Thymidylate synthase.				J Med Chem 42: 2112-24 (1999) Article DOI: 10.1021/jm9900016 BindingDB Entry DOI: 10.7270/Q23F4NT5
					More data for this Ligand-Target Pair
Thymidylate synthase (Escherichia coli)	BDBM50077843 (3-Hydroxy-3-(2-hydroxy-phenyl)-3H-benzo[de]isochro...) Show SMILES Oc1ccccc1C1(O)OC(=O)c2cccc3cccc1c23 Show InChI InChI=1S/C18H12O4/c19-15-10-2-1-8-13(15)18(21)14-9-4-6-11-5-3-7-12(16(11)14)17(20)22-18/h1-10,19,21H	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.05E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Università di Modena e Reggio Emilia Curated by ChEMBL					Assay Description In vitro inhibition of Lactobacillus casei Thymidylate synthase.				J Med Chem 42: 2112-24 (1999) Article DOI: 10.1021/jm9900016 BindingDB Entry DOI: 10.7270/Q23F4NT5
					More data for this Ligand-Target Pair
Thymidylate synthase (Escherichia coli)	BDBM50077840 (3-Hydroxy-3-(2-propoxy-phenyl)-3H-benzo[de]isochro...) Show SMILES CCCOc1ccccc1C1(O)OC(=O)c2cccc3cccc1c23 Show InChI InChI=1S/C21H18O4/c1-2-13-24-18-12-4-3-10-16(18)21(23)17-11-6-8-14-7-5-9-15(19(14)17)20(22)25-21/h3-12,23H,2,13H2,1H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.96E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Università di Modena e Reggio Emilia Curated by ChEMBL					Assay Description In vitro inhibition of Lactobacillus casei Thymidylate synthase.				J Med Chem 42: 2112-24 (1999) Article DOI: 10.1021/jm9900016 BindingDB Entry DOI: 10.7270/Q23F4NT5
					More data for this Ligand-Target Pair