Compile Data Set for Download or QSAR

Found 178 hits with Last Name = 'soragni' and Initial = 'f'   

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 (Homo sapiens (Human))	BDBM18771 ((2S)-2-[(4-{[(2-amino-4-oxo-1,4-dihydroquinazolin-...) Show SMILES Nc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r| 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)/t19-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
UNIMORE					Assay Description TS was assayed spectrophotometrically in the reaction buffer solution containing (6R, 6S)-5, 10-CH2H4folate. The reaction was initiated by the additi...				J Med Chem 49: 5958-68 (2006) Article DOI: 10.1021/jm051187d BindingDB Entry DOI: 10.7270/Q2S180R0
					More data for this Ligand-Target Pair
Thymidylate synthase (Lactobacillus casei)	BDBM18771 ((2S)-2-[(4-{[(2-amino-4-oxo-1,4-dihydroquinazolin-...) Show SMILES Nc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r| 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)/t19-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	60	-40.5	n/a	n/a	n/a	n/a	n/a	7.4	20
UNIMORE					Assay Description TS was assayed spectrophotometrically in the reaction buffer solution containing (6R, 6S)-5, 10-CH2H4folate. The reaction was initiated by the additi...				J Med Chem 49: 5958-68 (2006) Article DOI: 10.1021/jm051187d BindingDB Entry DOI: 10.7270/Q2S180R0
					More data for this Ligand-Target Pair				3D Structure (crystal)
Thymidylate synthase (Escherichia coli)	BDBM18771 ((2S)-2-[(4-{[(2-amino-4-oxo-1,4-dihydroquinazolin-...) Show SMILES Nc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r| 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)/t19-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
UNIMORE					Assay Description TS was assayed spectrophotometrically in the reaction buffer solution containing (6R, 6S)-5, 10-CH2H4folate. The reaction was initiated by the additi...				J Med Chem 49: 5958-68 (2006) Article DOI: 10.1021/jm051187d BindingDB Entry DOI: 10.7270/Q2S180R0
					More data for this Ligand-Target Pair				3D Structure (crystal)
Thymidylate synthase (Escherichia coli)	BDBM18756 (1,2-naphthalein derivative, 2 | 5,5-bis(4-hydroxyp...) Show SMILES Oc1ccc(cc1)C1(OC(=O)c2c1ccc1ccccc21)c1ccc(O)cc1 Show InChI InChI=1S/C24H16O4/c25-18-10-6-16(7-11-18)24(17-8-12-19(26)13-9-17)21-14-5-15-3-1-2-4-20(15)22(21)23(27)28-24/h1-14,25-26H	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	300	-36.6	n/a	n/a	n/a	n/a	n/a	7.4	20
UNIMORE					Assay Description TS was assayed spectrophotometrically in the reaction buffer solution containing (6R, 6S)-5, 10-CH2H4folate. The reaction was initiated by the additi...				J Med Chem 49: 5958-68 (2006) Article DOI: 10.1021/jm051187d BindingDB Entry DOI: 10.7270/Q2S180R0
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM50426859 (CHEMBL2323396) Show SMILES O=C1OC(=O)c2cc(NS(=O)(=O)c3cccc4cccnc34)cc3cccc1c23 Show InChI InChI=1S/C21H12N2O5S/c24-20-15-7-1-5-13-10-14(11-16(18(13)15)21(25)28-20)23-29(26,27)17-8-2-4-12-6-3-9-22-19(12)17/h1-11,23H	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Modena e Reggio Emilia Curated by ChEMBL					Assay Description Inhibition of human thymidylate synthase A				Bioorg Med Chem Lett 23: 663-8 (2013) Article DOI: 10.1016/j.bmcl.2012.11.117 BindingDB Entry DOI: 10.7270/Q27W6DHQ
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM50426867 (CHEMBL2323388) Show SMILES O=C1OC(=O)c2cc(NS(=O)(=O)c3ccccc3)cc3cccc1c23 Show InChI InChI=1S/C18H11NO5S/c20-17-14-8-4-5-11-9-12(10-15(16(11)14)18(21)24-17)19-25(22,23)13-6-2-1-3-7-13/h1-10,19H	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Modena e Reggio Emilia Curated by ChEMBL					Assay Description Inhibition of human thymidylate synthase A				Bioorg Med Chem Lett 23: 663-8 (2013) Article DOI: 10.1016/j.bmcl.2012.11.117 BindingDB Entry DOI: 10.7270/Q27W6DHQ
					More data for this Ligand-Target Pair
Thymidylate synthase (Escherichia coli)	BDBM50426855 (CHEMBL2323403) Show SMILES O=C1OC(=O)c2cc(NS(=O)(=O)\C=C\c3ccccc3)cc3cccc1c23 Show InChI InChI=1S/C20H13NO5S/c22-19-16-8-4-7-14-11-15(12-17(18(14)16)20(23)26-19)21-27(24,25)10-9-13-5-2-1-3-6-13/h1-12,21H/b10-9+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Modena e Reggio Emilia Curated by ChEMBL					Assay Description Inhibition of Escherichia coli thymidylate synthase A				Bioorg Med Chem Lett 23: 663-8 (2013) Article DOI: 10.1016/j.bmcl.2012.11.117 BindingDB Entry DOI: 10.7270/Q27W6DHQ
					More data for this Ligand-Target Pair
Thymidylate synthase (Escherichia coli)	BDBM18766 (1,8-naphthalein derivative, 13 | 4-(3-bromo-4-hydr...) Show SMILES Oc1ccc(cc1)C1(OC(=O)c2cccc3cccc1c23)c1ccc(O)c(Br)c1 Show InChI InChI=1S/C24H15BrO4/c25-20-13-16(9-12-21(20)27)24(15-7-10-17(26)11-8-15)19-6-2-4-14-3-1-5-18(22(14)19)23(28)29-24/h1-13,26-27H	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
UNIMORE					Assay Description TS was assayed spectrophotometrically in the reaction buffer solution containing (6R, 6S)-5, 10-CH2H4folate. The reaction was initiated by the additi...				J Med Chem 49: 5958-68 (2006) Article DOI: 10.1021/jm051187d BindingDB Entry DOI: 10.7270/Q2S180R0
					More data for this Ligand-Target Pair
Thymidylate synthase (Cryptococcus neoformans)	BDBM18755 (1,2-naphthalein derivative, 1 | 3,3-bis(4-hydroxyp...) Show SMILES Oc1ccc(cc1)C1(OC(=O)c2ccc3ccccc3c12)c1ccc(O)cc1 Show InChI InChI=1S/C24H16O4/c25-18-10-6-16(7-11-18)24(17-8-12-19(26)13-9-17)22-20-4-2-1-3-15(20)5-14-21(22)23(27)28-24/h1-14,25-26H	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
UNIMORE					Assay Description TS was assayed spectrophotometrically in the reaction buffer solution containing (6R, 6S)-5, 10-CH2H4folate. The reaction was initiated by the additi...				J Med Chem 49: 5958-68 (2006) Article DOI: 10.1021/jm051187d BindingDB Entry DOI: 10.7270/Q2S180R0
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM18756 (1,2-naphthalein derivative, 2 | 5,5-bis(4-hydroxyp...) Show SMILES Oc1ccc(cc1)C1(OC(=O)c2c1ccc1ccccc21)c1ccc(O)cc1 Show InChI InChI=1S/C24H16O4/c25-18-10-6-16(7-11-18)24(17-8-12-19(26)13-9-17)21-14-5-15-3-1-2-4-20(15)22(21)23(27)28-24/h1-14,25-26H	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
UNIMORE					Assay Description TS was assayed spectrophotometrically in the reaction buffer solution containing (6R, 6S)-5, 10-CH2H4folate. The reaction was initiated by the additi...				J Med Chem 49: 5958-68 (2006) Article DOI: 10.1021/jm051187d BindingDB Entry DOI: 10.7270/Q2S180R0
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM50426864 (CHEMBL2323391) Show SMILES O=C1OC(=O)c2cc(NS(=O)(=O)c3cccs3)cc3cccc1c23 Show InChI InChI=1S/C16H9NO5S2/c18-15-11-4-1-3-9-7-10(8-12(14(9)11)16(19)22-15)17-24(20,21)13-5-2-6-23-13/h1-8,17H	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	500	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Modena e Reggio Emilia Curated by ChEMBL					Assay Description Inhibition of human thymidylate synthase A				Bioorg Med Chem Lett 23: 663-8 (2013) Article DOI: 10.1016/j.bmcl.2012.11.117 BindingDB Entry DOI: 10.7270/Q27W6DHQ
					More data for this Ligand-Target Pair
Thymidylate synthase (Cryptococcus neoformans)	BDBM18756 (1,2-naphthalein derivative, 2 | 5,5-bis(4-hydroxyp...) Show SMILES Oc1ccc(cc1)C1(OC(=O)c2c1ccc1ccccc21)c1ccc(O)cc1 Show InChI InChI=1S/C24H16O4/c25-18-10-6-16(7-11-18)24(17-8-12-19(26)13-9-17)21-14-5-15-3-1-2-4-20(15)22(21)23(27)28-24/h1-14,25-26H	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
UNIMORE					Assay Description TS was assayed spectrophotometrically in the reaction buffer solution containing (6R, 6S)-5, 10-CH2H4folate. The reaction was initiated by the additi...				J Med Chem 49: 5958-68 (2006) Article DOI: 10.1021/jm051187d BindingDB Entry DOI: 10.7270/Q2S180R0
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM50426855 (CHEMBL2323403) Show SMILES O=C1OC(=O)c2cc(NS(=O)(=O)\C=C\c3ccccc3)cc3cccc1c23 Show InChI InChI=1S/C20H13NO5S/c22-19-16-8-4-7-14-11-15(12-17(18(14)16)20(23)26-19)21-27(24,25)10-9-13-5-2-1-3-6-13/h1-12,21H/b10-9+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Modena e Reggio Emilia Curated by ChEMBL					Assay Description Inhibition of human thymidylate synthase A				Bioorg Med Chem Lett 23: 663-8 (2013) Article DOI: 10.1016/j.bmcl.2012.11.117 BindingDB Entry DOI: 10.7270/Q27W6DHQ
					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	600	-34.9	n/a	n/a	n/a	n/a	n/a	7.4	20
UNIMORE					Assay Description TS was assayed spectrophotometrically in the reaction buffer solution containing (6R, 6S)-5, 10-CH2H4folate. The reaction was initiated by the additi...				J Med Chem 49: 5958-68 (2006) Article DOI: 10.1021/jm051187d BindingDB Entry DOI: 10.7270/Q2S180R0
					More data for this Ligand-Target Pair
Thymidylate synthase (Lactobacillus casei)	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	700	-34.5	n/a	n/a	n/a	n/a	n/a	7.4	20
UNIMORE					Assay Description TS was assayed spectrophotometrically in the reaction buffer solution containing (6R, 6S)-5, 10-CH2H4folate. The reaction was initiated by the additi...				J Med Chem 49: 5958-68 (2006) Article DOI: 10.1021/jm051187d BindingDB Entry DOI: 10.7270/Q2S180R0
					More data for this Ligand-Target Pair				3D Structure (docked)
Thymidylate synthase (Lactobacillus casei)	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	MMDB PDB Article PubMed	700	-34.5	n/a	n/a	n/a	n/a	n/a	7.4	20
UNIMORE					Assay Description TS was assayed spectrophotometrically in the reaction buffer solution containing (6R, 6S)-5, 10-CH2H4folate. The reaction was initiated by the additi...				J Med Chem 49: 5958-68 (2006) Article DOI: 10.1021/jm051187d BindingDB Entry DOI: 10.7270/Q2S180R0
					More data for this Ligand-Target Pair				3D Structure (crystal)
Thymidylate synthase (Homo sapiens (Human))	BDBM50426854 (CHEMBL2323362) Show SMILES Cn1cc(cc1C(F)(F)F)-c1ccc(s1)S(=O)(=O)Nc1cc2C(=O)OC(=O)c3cccc(c1)c23 Show InChI InChI=1S/C22H13F3N2O5S2/c1-27-10-12(8-17(27)22(23,24)25)16-5-6-18(33-16)34(30,31)26-13-7-11-3-2-4-14-19(11)15(9-13)21(29)32-20(14)28/h2-10,26H,1H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Modena e Reggio Emilia Curated by ChEMBL					Assay Description Inhibition of human thymidylate synthase A				Bioorg Med Chem Lett 23: 663-8 (2013) Article DOI: 10.1016/j.bmcl.2012.11.117 BindingDB Entry DOI: 10.7270/Q27W6DHQ
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM50426860 (CHEMBL2323395) Show SMILES O=C1OC(=O)c2cc(NS(=O)(=O)c3cccc4ccccc34)cc3cccc1c23 Show InChI InChI=1S/C22H13NO5S/c24-21-17-9-3-7-14-11-15(12-18(20(14)17)22(25)28-21)23-29(26,27)19-10-4-6-13-5-1-2-8-16(13)19/h1-12,23H	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Modena e Reggio Emilia Curated by ChEMBL					Assay Description Inhibition of human thymidylate synthase A				Bioorg Med Chem Lett 23: 663-8 (2013) Article DOI: 10.1016/j.bmcl.2012.11.117 BindingDB Entry DOI: 10.7270/Q27W6DHQ
					More data for this Ligand-Target Pair
Thymidylate synthase (Lactobacillus casei)	BDBM18768 (1,8-naphthalein derivative, 15 | 4,4-bis(3,5-dibro...) Show SMILES Oc1c(Br)cc(cc1Br)C1(OC(=O)c2cccc3cccc1c23)c1cc(Br)c(O)c(Br)c1 Show InChI InChI=1S/C24H12Br4O4/c25-16-7-12(8-17(26)21(16)29)24(13-9-18(27)22(30)19(28)10-13)15-6-2-4-11-3-1-5-14(20(11)15)23(31)32-24/h1-10,29-30H	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	900	-33.9	n/a	n/a	n/a	n/a	n/a	7.4	20
UNIMORE					Assay Description TS was assayed spectrophotometrically in the reaction buffer solution containing (6R, 6S)-5, 10-CH2H4folate. The reaction was initiated by the additi...				J Med Chem 49: 5958-68 (2006) Article DOI: 10.1021/jm051187d BindingDB Entry DOI: 10.7270/Q2S180R0
					More data for this Ligand-Target Pair				3D Structure (docked)
Thymidylate synthase (Homo sapiens (Human))	BDBM50426863 (CHEMBL2323392) Show SMILES [O-][N+](=O)c1cc(ccc1S(=O)(=O)Nc1cc2C(=O)OC(=O)c3cccc(c1)c23)C(F)(F)F Show InChI InChI=1S/C19H9F3N2O7S/c20-19(21,22)10-4-5-15(14(7-10)24(27)28)32(29,30)23-11-6-9-2-1-3-12-16(9)13(8-11)18(26)31-17(12)25/h1-8,23H	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	900	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Modena e Reggio Emilia Curated by ChEMBL					Assay Description Inhibition of human thymidylate synthase A				Bioorg Med Chem Lett 23: 663-8 (2013) Article DOI: 10.1016/j.bmcl.2012.11.117 BindingDB Entry DOI: 10.7270/Q27W6DHQ
					More data for this Ligand-Target Pair
Thymidylate synthase (Escherichia coli)	BDBM50426858 (CHEMBL2323397) Show SMILES O=C1OC(=O)c2cc(NS(=O)(=O)c3cccc4nsnc34)cc3cccc1c23 Show InChI InChI=1S/C18H9N3O5S2/c22-17-11-4-1-3-9-7-10(8-12(15(9)11)18(23)26-17)21-28(24,25)14-6-2-5-13-16(14)20-27-19-13/h1-8,21H	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	900	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Modena e Reggio Emilia Curated by ChEMBL					Assay Description Inhibition of Escherichia coli thymidylate synthase A				Bioorg Med Chem Lett 23: 663-8 (2013) Article DOI: 10.1016/j.bmcl.2012.11.117 BindingDB Entry DOI: 10.7270/Q27W6DHQ
					More data for this Ligand-Target Pair
Thymidylate synthase (Escherichia coli)	BDBM18758 (1,2-naphthalein derivative, 4 | 3,3-bis(3-bromo-4-...) Show SMILES Oc1ccc(cc1Br)C1(OC(=O)c2ccc3ccccc3c12)c1ccc(O)c(Br)c1 Show InChI InChI=1S/C24H14Br2O4/c25-18-11-14(6-9-20(18)27)24(15-7-10-21(28)19(26)12-15)22-16-4-2-1-3-13(16)5-8-17(22)23(29)30-24/h1-12,27-28H	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	900	-33.9	n/a	n/a	n/a	n/a	n/a	7.4	20
UNIMORE					Assay Description TS was assayed spectrophotometrically in the reaction buffer solution containing (6R, 6S)-5, 10-CH2H4folate. The reaction was initiated by the additi...				J Med Chem 49: 5958-68 (2006) Article DOI: 10.1021/jm051187d BindingDB Entry DOI: 10.7270/Q2S180R0
					More data for this Ligand-Target Pair
Thymidylate synthase (Escherichia coli)	BDBM18767 (1,8-naphthalein derivative, 14 | 4,4-bis(3-bromo-4...) Show SMILES Oc1ccc(cc1Br)C1(OC(=O)c2cccc3cccc1c23)c1ccc(O)c(Br)c1 Show InChI InChI=1S/C24H14Br2O4/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	PC cid PC sid UniChem Similars	Article PubMed	900	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
UNIMORE					Assay Description TS was assayed spectrophotometrically in the reaction buffer solution containing (6R, 6S)-5, 10-CH2H4folate. The reaction was initiated by the additi...				J Med Chem 49: 5958-68 (2006) Article DOI: 10.1021/jm051187d BindingDB Entry DOI: 10.7270/Q2S180R0
					More data for this Ligand-Target Pair
Thymidylate synthase (Lactobacillus casei)	BDBM18766 (1,8-naphthalein derivative, 13 | 4-(3-bromo-4-hydr...) Show SMILES Oc1ccc(cc1)C1(OC(=O)c2cccc3cccc1c23)c1ccc(O)c(Br)c1 Show InChI InChI=1S/C24H15BrO4/c25-20-13-16(9-12-21(20)27)24(15-7-10-17(26)11-8-15)19-6-2-4-14-3-1-5-18(22(14)19)23(28)29-24/h1-13,26-27H	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.00E+3	-33.7	n/a	n/a	n/a	n/a	n/a	7.4	20
UNIMORE					Assay Description TS was assayed spectrophotometrically in the reaction buffer solution containing (6R, 6S)-5, 10-CH2H4folate. The reaction was initiated by the additi...				J Med Chem 49: 5958-68 (2006) Article DOI: 10.1021/jm051187d BindingDB Entry DOI: 10.7270/Q2S180R0
					More data for this Ligand-Target Pair				3D Structure (docked)
Thymidylate synthase (Escherichia coli)	BDBM50426860 (CHEMBL2323395) Show SMILES O=C1OC(=O)c2cc(NS(=O)(=O)c3cccc4ccccc34)cc3cccc1c23 Show InChI InChI=1S/C22H13NO5S/c24-21-17-9-3-7-14-11-15(12-18(20(14)17)22(25)28-21)23-29(26,27)19-10-4-6-13-5-1-2-8-16(13)19/h1-12,23H	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.10E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Modena e Reggio Emilia Curated by ChEMBL					Assay Description Inhibition of Escherichia coli thymidylate synthase A				Bioorg Med Chem Lett 23: 663-8 (2013) Article DOI: 10.1016/j.bmcl.2012.11.117 BindingDB Entry DOI: 10.7270/Q27W6DHQ
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM50426866 (CHEMBL2323389) Show SMILES [O-][N+](=O)c1cccc(c1)S(=O)(=O)Nc1cc2C(=O)OC(=O)c3cccc(c1)c23 Show InChI InChI=1S/C18H10N2O7S/c21-17-14-6-1-3-10-7-11(8-15(16(10)14)18(22)27-17)19-28(25,26)13-5-2-4-12(9-13)20(23)24/h1-9,19H	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.10E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Modena e Reggio Emilia Curated by ChEMBL					Assay Description Inhibition of human thymidylate synthase A				Bioorg Med Chem Lett 23: 663-8 (2013) Article DOI: 10.1016/j.bmcl.2012.11.117 BindingDB Entry DOI: 10.7270/Q27W6DHQ
					More data for this Ligand-Target Pair
Thymidylate synthase (Escherichia coli)	BDBM18770 (1,8-naphthalein derivative, 18 | 8-chloro-4,4-bis(...) Show SMILES Oc1ccc(cc1F)C1(OC(=O)c2cccc3c(Cl)ccc1c23)c1ccc(O)c(F)c1 Show InChI InChI=1S/C24H13ClF2O4/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	PC cid PC sid UniChem Similars	Article PubMed	1.10E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
UNIMORE					Assay Description TS was assayed spectrophotometrically in the reaction buffer solution containing (6R, 6S)-5, 10-CH2H4folate. The reaction was initiated by the additi...				J Med Chem 49: 5958-68 (2006) Article DOI: 10.1021/jm051187d BindingDB Entry DOI: 10.7270/Q2S180R0
					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	1.10E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
UNIMORE					Assay Description TS was assayed spectrophotometrically in the reaction buffer solution containing (6R, 6S)-5, 10-CH2H4folate. The reaction was initiated by the additi...				J Med Chem 49: 5958-68 (2006) Article DOI: 10.1021/jm051187d BindingDB Entry DOI: 10.7270/Q2S180R0
					More data for this Ligand-Target Pair
Thymidylate synthase (Escherichia coli)	BDBM50426865 (CHEMBL2323390) Show SMILES [O-][N+](=O)c1ccc(cc1)S(=O)(=O)Nc1cc2C(=O)OC(=O)c3cccc(c1)c23 Show InChI InChI=1S/C18H10N2O7S/c21-17-14-3-1-2-10-8-11(9-15(16(10)14)18(22)27-17)19-28(25,26)13-6-4-12(5-7-13)20(23)24/h1-9,19H	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.20E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Modena e Reggio Emilia Curated by ChEMBL					Assay Description Inhibition of Escherichia coli thymidylate synthase A				Bioorg Med Chem Lett 23: 663-8 (2013) Article DOI: 10.1016/j.bmcl.2012.11.117 BindingDB Entry DOI: 10.7270/Q27W6DHQ
					More data for this Ligand-Target Pair
Thymidylate synthase (Escherichia coli)	BDBM18760 (1,2-naphthalein derivative, 7 | 5,5-bis(3-chloro-4...) Show SMILES Oc1ccc(cc1Cl)C1(OC(=O)c2c1ccc1ccccc21)c1ccc(O)c(Cl)c1 Show InChI InChI=1S/C24H14Cl2O4/c25-18-11-14(6-9-20(18)27)24(15-7-10-21(28)19(26)12-15)17-8-5-13-3-1-2-4-16(13)22(17)23(29)30-24/h1-12,27-28H	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.20E+3	-33.2	n/a	n/a	n/a	n/a	n/a	7.4	20
UNIMORE					Assay Description TS was assayed spectrophotometrically in the reaction buffer solution containing (6R, 6S)-5, 10-CH2H4folate. The reaction was initiated by the additi...				J Med Chem 49: 5958-68 (2006) Article DOI: 10.1021/jm051187d BindingDB Entry DOI: 10.7270/Q2S180R0
					More data for this Ligand-Target Pair
Thymidylate synthase (Escherichia coli)	BDBM50426862 (CHEMBL2323393) Show SMILES O=C1OC(=O)c2cc(NS(=O)(=O)c3ccc(s3)S(=O)(=O)c3ccccc3)cc3cccc1c23 Show InChI InChI=1S/C22H13NO7S3/c24-21-16-8-4-5-13-11-14(12-17(20(13)16)22(25)30-21)23-33(28,29)19-10-9-18(31-19)32(26,27)15-6-2-1-3-7-15/h1-12,23H	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	1.20E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Modena e Reggio Emilia Curated by ChEMBL					Assay Description Inhibition of Escherichia coli thymidylate synthase A				Bioorg Med Chem Lett 23: 663-8 (2013) Article DOI: 10.1016/j.bmcl.2012.11.117 BindingDB Entry DOI: 10.7270/Q27W6DHQ
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM50426861 (CHEMBL2323394) Show SMILES Clc1cc(c(Cl)s1)S(=O)(=O)Nc1cc2C(=O)OC(=O)c3cccc(c1)c23 Show InChI InChI=1S/C16H7Cl2NO5S2/c17-12-6-11(14(18)25-12)26(22,23)19-8-4-7-2-1-3-9-13(7)10(5-8)16(21)24-15(9)20/h1-6,19H	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	1.20E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Modena e Reggio Emilia Curated by ChEMBL					Assay Description Inhibition of human thymidylate synthase A				Bioorg Med Chem Lett 23: 663-8 (2013) Article DOI: 10.1016/j.bmcl.2012.11.117 BindingDB Entry DOI: 10.7270/Q27W6DHQ
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM50426862 (CHEMBL2323393) Show SMILES O=C1OC(=O)c2cc(NS(=O)(=O)c3ccc(s3)S(=O)(=O)c3ccccc3)cc3cccc1c23 Show InChI InChI=1S/C22H13NO7S3/c24-21-16-8-4-5-13-11-14(12-17(20(13)16)22(25)30-21)23-33(28,29)19-10-9-18(31-19)32(26,27)15-6-2-1-3-7-15/h1-12,23H	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	1.30E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Modena e Reggio Emilia Curated by ChEMBL					Assay Description Inhibition of human thymidylate synthase A				Bioorg Med Chem Lett 23: 663-8 (2013) Article DOI: 10.1016/j.bmcl.2012.11.117 BindingDB Entry DOI: 10.7270/Q27W6DHQ
					More data for this Ligand-Target Pair
Thymidylate synthase (Escherichia coli)	BDBM50426863 (CHEMBL2323392) Show SMILES [O-][N+](=O)c1cc(ccc1S(=O)(=O)Nc1cc2C(=O)OC(=O)c3cccc(c1)c23)C(F)(F)F Show InChI InChI=1S/C19H9F3N2O7S/c20-19(21,22)10-4-5-15(14(7-10)24(27)28)32(29,30)23-11-6-9-2-1-3-12-16(9)13(8-11)18(26)31-17(12)25/h1-8,23H	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	1.30E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Modena e Reggio Emilia Curated by ChEMBL					Assay Description Inhibition of Escherichia coli thymidylate synthase A				Bioorg Med Chem Lett 23: 663-8 (2013) Article DOI: 10.1016/j.bmcl.2012.11.117 BindingDB Entry DOI: 10.7270/Q27W6DHQ
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM50426865 (CHEMBL2323390) Show SMILES [O-][N+](=O)c1ccc(cc1)S(=O)(=O)Nc1cc2C(=O)OC(=O)c3cccc(c1)c23 Show InChI InChI=1S/C18H10N2O7S/c21-17-14-3-1-2-10-8-11(9-15(16(10)14)18(22)27-17)19-28(25,26)13-6-4-12(5-7-13)20(23)24/h1-9,19H	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.30E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Modena e Reggio Emilia Curated by ChEMBL					Assay Description Inhibition of human thymidylate synthase A				Bioorg Med Chem Lett 23: 663-8 (2013) Article DOI: 10.1016/j.bmcl.2012.11.117 BindingDB Entry DOI: 10.7270/Q27W6DHQ
					More data for this Ligand-Target Pair
Thymidylate synthase (Escherichia coli)	BDBM18761 (1,2-naphthalein derivative, 8 | 5,5-bis(3-fluoro-4...) Show SMILES Oc1ccc(cc1F)C1(OC(=O)c2c1ccc1ccccc21)c1ccc(O)c(F)c1 Show InChI InChI=1S/C24H14F2O4/c25-18-11-14(6-9-20(18)27)24(15-7-10-21(28)19(26)12-15)17-8-5-13-3-1-2-4-16(13)22(17)23(29)30-24/h1-12,27-28H	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.40E+3	-32.9	n/a	n/a	n/a	n/a	n/a	7.4	20
UNIMORE					Assay Description TS was assayed spectrophotometrically in the reaction buffer solution containing (6R, 6S)-5, 10-CH2H4folate. The reaction was initiated by the additi...				J Med Chem 49: 5958-68 (2006) Article DOI: 10.1021/jm051187d BindingDB Entry DOI: 10.7270/Q2S180R0
					More data for this Ligand-Target Pair
Thymidylate synthase (Lactobacillus casei)	BDBM18756 (1,2-naphthalein derivative, 2 | 5,5-bis(4-hydroxyp...) Show SMILES Oc1ccc(cc1)C1(OC(=O)c2c1ccc1ccccc21)c1ccc(O)cc1 Show InChI InChI=1S/C24H16O4/c25-18-10-6-16(7-11-18)24(17-8-12-19(26)13-9-17)21-14-5-15-3-1-2-4-20(15)22(21)23(27)28-24/h1-14,25-26H	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.40E+3	-32.9	n/a	n/a	n/a	n/a	n/a	7.4	20
UNIMORE					Assay Description TS was assayed spectrophotometrically in the reaction buffer solution containing (6R, 6S)-5, 10-CH2H4folate. The reaction was initiated by the additi...				J Med Chem 49: 5958-68 (2006) Article DOI: 10.1021/jm051187d BindingDB Entry DOI: 10.7270/Q2S180R0
					More data for this Ligand-Target Pair				3D Structure (docked)
Thymidylate synthase (Lactobacillus casei)	BDBM18761 (1,2-naphthalein derivative, 8 | 5,5-bis(3-fluoro-4...) Show SMILES Oc1ccc(cc1F)C1(OC(=O)c2c1ccc1ccccc21)c1ccc(O)c(F)c1 Show InChI InChI=1S/C24H14F2O4/c25-18-11-14(6-9-20(18)27)24(15-7-10-21(28)19(26)12-15)17-8-5-13-3-1-2-4-16(13)22(17)23(29)30-24/h1-12,27-28H	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.40E+3	-32.9	n/a	n/a	n/a	n/a	n/a	7.4	20
UNIMORE					Assay Description TS was assayed spectrophotometrically in the reaction buffer solution containing (6R, 6S)-5, 10-CH2H4folate. The reaction was initiated by the additi...				J Med Chem 49: 5958-68 (2006) Article DOI: 10.1021/jm051187d BindingDB Entry DOI: 10.7270/Q2S180R0
					More data for this Ligand-Target Pair
Thymidylate synthase (Escherichia coli)	BDBM18757 (1,2-naphthalein derivative, 3 | 3,3-bis(4-hydroxy-...) Show SMILES Oc1ccc(cc1I)C1(OC(=O)c2ccc3ccccc3c12)c1ccc(O)c(I)c1 Show InChI InChI=1S/C24H14I2O4/c25-18-11-14(6-9-20(18)27)24(15-7-10-21(28)19(26)12-15)22-16-4-2-1-3-13(16)5-8-17(22)23(29)30-24/h1-12,27-28H	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.50E+3	-32.7	n/a	n/a	n/a	n/a	n/a	7.4	20
UNIMORE					Assay Description TS was assayed spectrophotometrically in the reaction buffer solution containing (6R, 6S)-5, 10-CH2H4folate. The reaction was initiated by the additi...				J Med Chem 49: 5958-68 (2006) Article DOI: 10.1021/jm051187d BindingDB Entry DOI: 10.7270/Q2S180R0
					More data for this Ligand-Target Pair
Thymidylate synthase (Lactobacillus casei)	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	-32.5	n/a	n/a	n/a	n/a	n/a	7.4	20
UNIMORE					Assay Description TS was assayed spectrophotometrically in the reaction buffer solution containing (6R, 6S)-5, 10-CH2H4folate. The reaction was initiated by the additi...				J Med Chem 49: 5958-68 (2006) Article DOI: 10.1021/jm051187d BindingDB Entry DOI: 10.7270/Q2S180R0
					More data for this Ligand-Target Pair
Thymidylate synthase (Lactobacillus casei)	BDBM18759 (1,2-naphthalein derivative, 5 | 3,3-bis(3,5-dibrom...) Show SMILES Oc1c(Br)cc(cc1Br)C1(OC(=O)c2ccc3ccccc3c12)c1cc(Br)c(O)c(Br)c1 Show InChI InChI=1S/C24H12Br4O4/c25-16-7-12(8-17(26)21(16)29)24(13-9-18(27)22(30)19(28)10-13)20-14-4-2-1-3-11(14)5-6-15(20)23(31)32-24/h1-10,29-30H	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.70E+3	-32.4	n/a	n/a	n/a	n/a	n/a	7.4	20
UNIMORE					Assay Description TS was assayed spectrophotometrically in the reaction buffer solution containing (6R, 6S)-5, 10-CH2H4folate. The reaction was initiated by the additi...				J Med Chem 49: 5958-68 (2006) Article DOI: 10.1021/jm051187d BindingDB Entry DOI: 10.7270/Q2S180R0
					More data for this Ligand-Target Pair
Thymidylate synthase (Lactobacillus casei)	BDBM18770 (1,8-naphthalein derivative, 18 | 8-chloro-4,4-bis(...) Show SMILES Oc1ccc(cc1F)C1(OC(=O)c2cccc3c(Cl)ccc1c23)c1ccc(O)c(F)c1 Show InChI InChI=1S/C24H13ClF2O4/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	PC cid PC sid UniChem Similars	Article PubMed	1.80E+3	-32.2	n/a	n/a	n/a	n/a	n/a	7.4	20
UNIMORE					Assay Description TS was assayed spectrophotometrically in the reaction buffer solution containing (6R, 6S)-5, 10-CH2H4folate. The reaction was initiated by the additi...				J Med Chem 49: 5958-68 (2006) Article DOI: 10.1021/jm051187d BindingDB Entry DOI: 10.7270/Q2S180R0
					More data for this Ligand-Target Pair				3D Structure (docked)
Thymidylate synthase (Escherichia coli)	BDBM50426854 (CHEMBL2323362) Show SMILES Cn1cc(cc1C(F)(F)F)-c1ccc(s1)S(=O)(=O)Nc1cc2C(=O)OC(=O)c3cccc(c1)c23 Show InChI InChI=1S/C22H13F3N2O5S2/c1-27-10-12(8-17(27)22(23,24)25)16-5-6-18(33-16)34(30,31)26-13-7-11-3-2-4-14-19(11)15(9-13)21(29)32-20(14)28/h2-10,26H,1H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	1.90E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Modena e Reggio Emilia Curated by ChEMBL					Assay Description Inhibition of Escherichia coli thymidylate synthase A				Bioorg Med Chem Lett 23: 663-8 (2013) Article DOI: 10.1016/j.bmcl.2012.11.117 BindingDB Entry DOI: 10.7270/Q27W6DHQ
					More data for this Ligand-Target Pair
Thymidylate synthase (Lactobacillus casei)	BDBM18757 (1,2-naphthalein derivative, 3 | 3,3-bis(4-hydroxy-...) Show SMILES Oc1ccc(cc1I)C1(OC(=O)c2ccc3ccccc3c12)c1ccc(O)c(I)c1 Show InChI InChI=1S/C24H14I2O4/c25-18-11-14(6-9-20(18)27)24(15-7-10-21(28)19(26)12-15)22-16-4-2-1-3-13(16)5-8-17(22)23(29)30-24/h1-12,27-28H	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	2.00E+3	-32.0	n/a	n/a	n/a	n/a	n/a	7.4	20
UNIMORE					Assay Description TS was assayed spectrophotometrically in the reaction buffer solution containing (6R, 6S)-5, 10-CH2H4folate. The reaction was initiated by the additi...				J Med Chem 49: 5958-68 (2006) Article DOI: 10.1021/jm051187d BindingDB Entry DOI: 10.7270/Q2S180R0
					More data for this Ligand-Target Pair				3D Structure (docked)
Thymidylate synthase (Lactobacillus casei)	BDBM18765 (1,8-naphthalein derivative, 12 | 4,4-bis(3,5-dichl...) Show SMILES Oc1c(Cl)cc(cc1Cl)C1(OC(=O)c2cccc3cccc1c23)c1cc(Cl)c(O)c(Cl)c1 Show InChI InChI=1S/C24H12Cl4O4/c25-16-7-12(8-17(26)21(16)29)24(13-9-18(27)22(30)19(28)10-13)15-6-2-4-11-3-1-5-14(20(11)15)23(31)32-24/h1-10,29-30H	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	2.00E+3	-32.0	n/a	n/a	n/a	n/a	n/a	7.4	20
UNIMORE					Assay Description TS was assayed spectrophotometrically in the reaction buffer solution containing (6R, 6S)-5, 10-CH2H4folate. The reaction was initiated by the additi...				J Med Chem 49: 5958-68 (2006) Article DOI: 10.1021/jm051187d BindingDB Entry DOI: 10.7270/Q2S180R0
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM50426876 (CHEMBL2323371) Show SMILES OC(=O)c1ccc2C(=O)OC(=O)c3cccc1c23 Show InChI InChI=1S/C13H6O5/c14-11(15)7-4-5-9-10-6(7)2-1-3-8(10)12(16)18-13(9)17/h1-5H,(H,14,15)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Modena e Reggio Emilia Curated by ChEMBL					Assay Description Inhibition of human thymidylate synthase A				Bioorg Med Chem Lett 23: 663-8 (2013) Article DOI: 10.1016/j.bmcl.2012.11.117 BindingDB Entry DOI: 10.7270/Q27W6DHQ
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM50146058 (Benzo[de]isochromene-1,3-dione | CHEMBL316059) Show SMILES O=C1OC(=O)c2cccc3cccc1c23 Show InChI InChI=1S/C12H6O3/c13-11-8-5-1-3-7-4-2-6-9(10(7)8)12(14)15-11/h1-6H	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Modena e Reggio Emilia Curated by ChEMBL					Assay Description Inhibition of human thymidylate synthase A				Bioorg Med Chem Lett 23: 663-8 (2013) Article DOI: 10.1016/j.bmcl.2012.11.117 BindingDB Entry DOI: 10.7270/Q27W6DHQ
					More data for this Ligand-Target Pair
Thymidylate synthase (Escherichia coli)	BDBM50426866 (CHEMBL2323389) Show SMILES [O-][N+](=O)c1cccc(c1)S(=O)(=O)Nc1cc2C(=O)OC(=O)c3cccc(c1)c23 Show InChI InChI=1S/C18H10N2O7S/c21-17-14-6-1-3-10-7-11(8-15(16(10)14)18(22)27-17)19-28(25,26)13-5-2-4-12(9-13)20(23)24/h1-9,19H	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.10E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Modena e Reggio Emilia Curated by ChEMBL					Assay Description Inhibition of Escherichia coli thymidylate synthase A				Bioorg Med Chem Lett 23: 663-8 (2013) Article DOI: 10.1016/j.bmcl.2012.11.117 BindingDB Entry DOI: 10.7270/Q27W6DHQ
					More data for this Ligand-Target Pair
Thymidylate synthase (Escherichia coli)	BDBM50426864 (CHEMBL2323391) Show SMILES O=C1OC(=O)c2cc(NS(=O)(=O)c3cccs3)cc3cccc1c23 Show InChI InChI=1S/C16H9NO5S2/c18-15-11-4-1-3-9-7-10(8-12(14(9)11)16(19)22-15)17-24(20,21)13-5-2-6-23-13/h1-8,17H	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	2.20E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Modena e Reggio Emilia Curated by ChEMBL					Assay Description Inhibition of Escherichia coli thymidylate synthase A				Bioorg Med Chem Lett 23: 663-8 (2013) Article DOI: 10.1016/j.bmcl.2012.11.117 BindingDB Entry DOI: 10.7270/Q27W6DHQ
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM50426874 (CHEMBL2323378) Show SMILES [O-][N+](=O)c1cccc(c1)C(=O)Nc1cc2C(=O)OC(=O)c3cccc(c1)c23 Show InChI InChI=1S/C19H10N2O6/c22-17(11-4-1-5-13(8-11)21(25)26)20-12-7-10-3-2-6-14-16(10)15(9-12)19(24)27-18(14)23/h1-9H,(H,20,22)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.30E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Modena e Reggio Emilia Curated by ChEMBL					Assay Description Inhibition of human thymidylate synthase A				Bioorg Med Chem Lett 23: 663-8 (2013) Article DOI: 10.1016/j.bmcl.2012.11.117 BindingDB Entry DOI: 10.7270/Q27W6DHQ
					More data for this Ligand-Target Pair

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