Compile Data Set for Download or QSAR

Found 38 hits with Last Name = 'calò' and Initial = 's'   

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
Beta-lactamase (Escherichia coli)	BDBM50115616 (3-(4-BENZENESULFONYL-THIOPHENE-2-SULFONYLAMINO)-PH...) Show SMILES OB(O)c1cccc(NS(=O)(=O)c2cc(cs2)S(=O)(=O)c2ccccc2)c1 Show InChI InChI=1S/C16H14BNO6S3/c19-17(20)12-5-4-6-13(9-12)18-27(23,24)16-10-15(11-25-16)26(21,22)14-7-2-1-3-8-14/h1-11,18-20H	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem	MMDB PDB Article PubMed	80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Università degli Studi di Modena e Reggio Emilia Curated by ChEMBL					Assay Description Apparent inhibition constant against Escherichia coli AmpC beta-lactamase				Bioorg Med Chem Lett 14: 3979-83 (2004) Article DOI: 10.1016/j.bmcl.2004.05.054 BindingDB Entry DOI: 10.7270/Q2XW4J8P
					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-lactamase (Escherichia coli)	BDBM50149786 (Aza-boronic acid derivative | CHEMBL184695) Show SMILES OB(O)c1cccc(c1)N=Nc1c(O)ccc2ccccc12 |w:9.9| Show InChI InChI=1S/C16H13BN2O3/c20-15-9-8-11-4-1-2-7-14(11)16(15)19-18-13-6-3-5-12(10-13)17(21)22/h1-10,20-22H	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Università degli Studi di Modena e Reggio Emilia Curated by ChEMBL					Assay Description Apparent inhibition constant against Escherichia coli AmpC beta-lactamase				Bioorg Med Chem Lett 14: 3979-83 (2004) Article DOI: 10.1016/j.bmcl.2004.05.054 BindingDB Entry DOI: 10.7270/Q2XW4J8P
					More data for this Ligand-Target Pair
Thymidylate synthase (Pneumocystis carinii)	BDBM50443313 (CHEMBL3088233) Show SMILES O=C(Oc1ccc2OC(=O)c3cccc1c23)c1cccc(c1)C#N Show InChI InChI=1S/C19H9NO4/c20-10-11-3-1-4-12(9-11)18(21)23-15-7-8-16-17-13(15)5-2-6-14(17)19(22)24-16/h1-9H	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	310	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Modena and Reggio Emilia Curated by ChEMBL					Assay Description Inhibition of Pneumocystis carinii thymidylate synthase using MTHF and dUMP as substrates				J Med Chem 56: 9356-60 (2013) Article DOI: 10.1021/jm4014086 BindingDB Entry DOI: 10.7270/Q26D5VFP
					More data for this Ligand-Target Pair
Thymidylate synthase (Lactobacillus casei)	BDBM50443313 (CHEMBL3088233) Show SMILES O=C(Oc1ccc2OC(=O)c3cccc1c23)c1cccc(c1)C#N Show InChI InChI=1S/C19H9NO4/c20-10-11-3-1-4-12(9-11)18(21)23-15-7-8-16-17-13(15)5-2-6-14(17)19(22)24-16/h1-9H	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	390	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Modena and Reggio Emilia Curated by ChEMBL					Assay Description Inhibition of Lactobacillus casei thymidylate synthase using MTHF and dUMP as substrates				J Med Chem 56: 9356-60 (2013) Article DOI: 10.1021/jm4014086 BindingDB Entry DOI: 10.7270/Q26D5VFP
					More data for this Ligand-Target Pair
Beta-lactamase (Escherichia coli)	BDBM50149784 (Aza-boronic acid derivative | CHEMBL180679) Show SMILES OB(O)c1cccc(c1)N=Nc1c(O)cc(O)c2ccccc12 |w:9.9| Show InChI InChI=1S/C16H13BN2O4/c20-14-9-15(21)16(13-7-2-1-6-12(13)14)19-18-11-5-3-4-10(8-11)17(22)23/h1-9,20-23H	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	450	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Università degli Studi di Modena e Reggio Emilia Curated by ChEMBL					Assay Description Apparent inhibition constant against Escherichia coli AmpC beta-lactamase				Bioorg Med Chem Lett 14: 3979-83 (2004) Article DOI: 10.1016/j.bmcl.2004.05.054 BindingDB Entry DOI: 10.7270/Q2XW4J8P
					More data for this Ligand-Target Pair
Beta-lactamase (Escherichia coli)	BDBM50149788 (Aza-boronic acid derivative | CHEMBL182522) Show SMILES OB(O)c1cccc(c1)N=Nc1ccc(cc1O)N=Nc1c(O)cc(O)c2ccccc12 |w:18.19,9.9| Show InChI InChI=1S/C22H17BN4O5/c28-19-12-21(30)22(17-7-2-1-6-16(17)19)27-25-15-8-9-18(20(29)11-15)26-24-14-5-3-4-13(10-14)23(31)32/h1-12,28-32H	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 degli Studi di Modena e Reggio Emilia Curated by ChEMBL					Assay Description Apparent inhibition constant against Escherichia coli AmpC beta-lactamase				Bioorg Med Chem Lett 14: 3979-83 (2004) Article DOI: 10.1016/j.bmcl.2004.05.054 BindingDB Entry DOI: 10.7270/Q2XW4J8P
					More data for this Ligand-Target Pair
Beta-lactamase (Escherichia coli)	BDBM50149778 (Aza-boronic acid derivative | CHEMBL179782) Show SMILES OB(O)c1cccc(c1)N=Nc1ccc(O)cc1 |w:10.11| Show InChI InChI=1S/C12H11BN2O3/c16-12-6-4-10(5-7-12)14-15-11-3-1-2-9(8-11)13(17)18/h1-8,16-18H	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Università degli Studi di Modena e Reggio Emilia Curated by ChEMBL					Assay Description Apparent inhibition constant against Escherichia coli AmpC beta-lactamase				Bioorg Med Chem Lett 14: 3979-83 (2004) Article DOI: 10.1016/j.bmcl.2004.05.054 BindingDB Entry DOI: 10.7270/Q2XW4J8P
					More data for this Ligand-Target Pair
Beta-lactamase (Escherichia coli)	BDBM50149785 (Aza-boronic acid derivative | CHEMBL184984) Show SMILES OB(O)c1cccc(c1)N=Nc1ccc(O)c2ccccc12 |w:9.9| Show InChI InChI=1S/C16H13BN2O3/c20-16-9-8-15(13-6-1-2-7-14(13)16)19-18-12-5-3-4-11(10-12)17(21)22/h1-10,20-22H	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL 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
Università degli Studi di Modena e Reggio Emilia Curated by ChEMBL					Assay Description Apparent inhibition constant against Escherichia coli AmpC beta-lactamase				Bioorg Med Chem Lett 14: 3979-83 (2004) Article DOI: 10.1016/j.bmcl.2004.05.054 BindingDB Entry DOI: 10.7270/Q2XW4J8P
					More data for this Ligand-Target Pair
Beta-lactamase (Escherichia coli)	BDBM50149787 (Aza-boronic acid derivative | CHEMBL366099) Show SMILES Cc1noc(C)c1\N=N\c1cccc(c1)B(O)O Show InChI InChI=1S/C11H12BN3O3/c1-7-11(8(2)18-15-7)14-13-10-5-3-4-9(6-10)12(16)17/h3-6,16-17H,1-2H3/b14-13+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Università degli Studi di Modena e Reggio Emilia Curated by ChEMBL					Assay Description Apparent inhibition constant against Escherichia coli AmpC beta-lactamase				Bioorg Med Chem Lett 14: 3979-83 (2004) Article DOI: 10.1016/j.bmcl.2004.05.054 BindingDB Entry DOI: 10.7270/Q2XW4J8P
					More data for this Ligand-Target Pair
Thymidylate synthase (Lactobacillus casei)	BDBM50443314 (CHEMBL3088232) Show SMILES [O-][N+](=O)c1ccc(cc1)C(=O)Oc1ccc2OC(=O)c3cccc1c23 Show InChI InChI=1S/C18H9NO6/c20-17(10-4-6-11(7-5-10)19(22)23)24-14-8-9-15-16-12(14)2-1-3-13(16)18(21)25-15/h1-9H	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem	Article PubMed	1.20E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Modena and Reggio Emilia Curated by ChEMBL					Assay Description Inhibition of Lactobacillus casei thymidylate synthase using MTHF and dUMP as substrates				J Med Chem 56: 9356-60 (2013) Article DOI: 10.1021/jm4014086 BindingDB Entry DOI: 10.7270/Q26D5VFP
					More data for this Ligand-Target Pair
Beta-lactamase (Escherichia coli)	BDBM50149783 (Aza-boronic acid derivative | CHEMBL182644) Show SMILES O[B-](=[OH+])c1cccc(c1)N=Nc1cccc(c1O)[N+]([O-])=O |w:9.9| Show InChI InChI=1S/C12H10BN3O5/c17-12-10(5-2-6-11(12)16(20)21)15-14-9-4-1-3-8(7-9)13(18)19/h1-7,17-19H	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	1.50E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Università degli Studi di Modena e Reggio Emilia Curated by ChEMBL					Assay Description Apparent inhibition constant against Escherichia coli AmpC beta-lactamase				Bioorg Med Chem Lett 14: 3979-83 (2004) Article DOI: 10.1016/j.bmcl.2004.05.054 BindingDB Entry DOI: 10.7270/Q2XW4J8P
					More data for this Ligand-Target Pair
Beta-lactamase (Escherichia coli)	BDBM50149789 (Aza-boronic acid derivative | CHEMBL180481) Show SMILES OB(O)c1cccc(c1)N=Nc1ccc(cc1O)N=Nc1c(O)ccc2ccccc12 |w:18.19,9.9| Show InChI InChI=1S/C22H17BN4O4/c28-20-11-8-14-4-1-2-7-18(14)22(20)27-25-17-9-10-19(21(29)13-17)26-24-16-6-3-5-15(12-16)23(30)31/h1-13,28-31H	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.80E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Università degli Studi di Modena e Reggio Emilia Curated by ChEMBL					Assay Description Apparent inhibition constant against Escherichia coli AmpC beta-lactamase				Bioorg Med Chem Lett 14: 3979-83 (2004) Article DOI: 10.1016/j.bmcl.2004.05.054 BindingDB Entry DOI: 10.7270/Q2XW4J8P
					More data for this Ligand-Target Pair
Beta-lactamase (Escherichia coli)	BDBM50149779 (Aza-boronic acid derivative | CHEMBL184890) Show SMILES OB(O)c1cccc(c1)\N=N\c1cccc(c1)S(=O)(=O)c1csc(c1)S(O)(=O)=O Show InChI InChI=1S/C16H13BN2O7S3/c20-17(21)11-3-1-4-12(7-11)18-19-13-5-2-6-14(8-13)28(22,23)15-9-16(27-10-15)29(24,25)26/h1-10,20-21H,(H,24,25,26)/b19-18+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Università degli Studi di Modena e Reggio Emilia Curated by ChEMBL					Assay Description Apparent inhibition constant against Escherichia coli AmpC beta-lactamase				Bioorg Med Chem Lett 14: 3979-83 (2004) Article DOI: 10.1016/j.bmcl.2004.05.054 BindingDB Entry DOI: 10.7270/Q2XW4J8P
					More data for this Ligand-Target Pair
Beta-lactamase (Escherichia coli)	BDBM50149790 (Aza-boronic acid derivative | CHEMBL184830) Show SMILES Nc1cc(ccc1\N=N\c1cccc(c1)B(O)O)B(O)O Show InChI InChI=1S/C12H13B2N3O4/c15-11-7-9(14(20)21)4-5-12(11)17-16-10-3-1-2-8(6-10)13(18)19/h1-7,18-21H,15H2/b17-16+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	2.70E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Università degli Studi di Modena e Reggio Emilia Curated by ChEMBL					Assay Description Apparent inhibition constant against Escherichia coli AmpC beta-lactamase				Bioorg Med Chem Lett 14: 3979-83 (2004) Article DOI: 10.1016/j.bmcl.2004.05.054 BindingDB Entry DOI: 10.7270/Q2XW4J8P
					More data for this Ligand-Target Pair
Beta-lactamase (Escherichia coli)	BDBM50149781 (Aza-boronic acid derivative | CHEMBL368033) Show SMILES OB(O)c1cc(ccc1O)N=Nc1ccc(Br)cc1 |w:11.12| Show InChI InChI=1S/C12H10BBrN2O3/c14-8-1-3-9(4-2-8)15-16-10-5-6-12(17)11(7-10)13(18)19/h1-7,17-19H	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	3.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Università degli Studi di Modena e Reggio Emilia Curated by ChEMBL					Assay Description Apparent inhibition constant against Escherichia coli AmpC beta-lactamase				Bioorg Med Chem Lett 14: 3979-83 (2004) Article DOI: 10.1016/j.bmcl.2004.05.054 BindingDB Entry DOI: 10.7270/Q2XW4J8P
					More data for this Ligand-Target Pair
Beta-lactamase (Escherichia coli)	BDBM50149782 (Aza-boronic acid derivative | CHEMBL181590) Show SMILES OB(O)c1cccc(c1)N=Nc1cc(Cl)c(O)c(Cl)c1 |w:9.9| Show InChI InChI=1S/C12H9BCl2N2O3/c14-10-5-9(6-11(15)12(10)18)17-16-8-3-1-2-7(4-8)13(19)20/h1-6,18-20H	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	3.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Università degli Studi di Modena e Reggio Emilia Curated by ChEMBL					Assay Description Apparent inhibition constant against Escherichia coli AmpC beta-lactamase				Bioorg Med Chem Lett 14: 3979-83 (2004) Article DOI: 10.1016/j.bmcl.2004.05.054 BindingDB Entry DOI: 10.7270/Q2XW4J8P
					More data for this Ligand-Target Pair
Beta-lactamase (Escherichia coli)	BDBM50149791 (Aza-boronic acid derivative | CHEMBL181804) Show SMILES OB(O)c1cccc(c1)N=Nc1ccccc1O |w:9.9| Show InChI InChI=1S/C12H11BN2O3/c16-12-7-2-1-6-11(12)15-14-10-5-3-4-9(8-10)13(17)18/h1-8,16-18H	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.50E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Università degli Studi di Modena e Reggio Emilia Curated by ChEMBL					Assay Description Apparent inhibition constant against Escherichia coli AmpC beta-lactamase				Bioorg Med Chem Lett 14: 3979-83 (2004) Article DOI: 10.1016/j.bmcl.2004.05.054 BindingDB Entry DOI: 10.7270/Q2XW4J8P
					More data for this Ligand-Target Pair
Thymidylate synthase (Pneumocystis carinii)	BDBM50443314 (CHEMBL3088232) Show SMILES [O-][N+](=O)c1ccc(cc1)C(=O)Oc1ccc2OC(=O)c3cccc1c23 Show InChI InChI=1S/C18H9NO6/c20-17(10-4-6-11(7-5-10)19(22)23)24-14-8-9-15-16-12(14)2-1-3-13(16)18(21)25-15/h1-9H	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem	Article PubMed	3.50E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Modena and Reggio Emilia Curated by ChEMBL					Assay Description Inhibition of Pneumocystis carinii thymidylate synthase using MTHF and dUMP as substrates				J Med Chem 56: 9356-60 (2013) Article DOI: 10.1021/jm4014086 BindingDB Entry DOI: 10.7270/Q26D5VFP
					More data for this Ligand-Target Pair
Beta-lactamase (Escherichia coli)	BDBM50149780 (Aza-boronic acid derivative | CHEMBL359901) Show SMILES OB(O)c1cccc(c1)N=Nc1cc(c2ccccc2c1O)S(O)(=O)=O |w:9.9| Show InChI InChI=1S/C16H13BN2O6S/c20-16-13-7-2-1-6-12(13)15(26(23,24)25)9-14(16)19-18-11-5-3-4-10(8-11)17(21)22/h1-9,20-22H,(H,23,24,25)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Università degli Studi di Modena e Reggio Emilia Curated by ChEMBL					Assay Description Apparent inhibition constant against Escherichia coli AmpC beta-lactamase				Bioorg Med Chem Lett 14: 3979-83 (2004) Article DOI: 10.1016/j.bmcl.2004.05.054 BindingDB Entry DOI: 10.7270/Q2XW4J8P
					More data for this Ligand-Target Pair
Thymidylate synthase (Lactobacillus casei)	BDBM50443306 (CHEMBL3088242) Show SMILES C\C=C\C(=O)Oc1ccc2OC(=O)c3cccc1c23 Show InChI InChI=1S/C15H10O4/c1-2-4-13(16)18-11-7-8-12-14-9(11)5-3-6-10(14)15(17)19-12/h2-8H,1H3/b4-2+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	6.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Modena and Reggio Emilia Curated by ChEMBL					Assay Description Inhibition of Lactobacillus casei thymidylate synthase using MTHF and dUMP as substrates				J Med Chem 56: 9356-60 (2013) Article DOI: 10.1021/jm4014086 BindingDB Entry DOI: 10.7270/Q26D5VFP
					More data for this Ligand-Target Pair
Thymidylate synthase (Lactobacillus casei)	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	7.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Modena and Reggio Emilia Curated by ChEMBL					Assay Description Inhibition of Lactobacillus casei thymidylate synthase				J Med Chem 56: 9356-60 (2013) Article DOI: 10.1021/jm4014086 BindingDB Entry DOI: 10.7270/Q26D5VFP
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM50443313 (CHEMBL3088233) Show SMILES O=C(Oc1ccc2OC(=O)c3cccc1c23)c1cccc(c1)C#N Show InChI InChI=1S/C19H9NO4/c20-10-11-3-1-4-12(9-11)18(21)23-15-7-8-16-17-13(15)5-2-6-14(17)19(22)24-16/h1-9H	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	7.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Modena and Reggio Emilia Curated by ChEMBL					Assay Description Inhibition of human thymidylate synthase using MTHF and dUMP as substrates				J Med Chem 56: 9356-60 (2013) Article DOI: 10.1021/jm4014086 BindingDB Entry DOI: 10.7270/Q26D5VFP
					More data for this Ligand-Target Pair
Beta-lactamase (Escherichia coli)	BDBM50067906 ((3-aminophenyl)boronic acid, 1 | 3-aminophenyl bor...) Show SMILES Nc1cccc(c1)B(O)O Show InChI InChI=1S/C6H8BNO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4,9-10H,8H2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents	MMDB PDB Article PubMed	7.30E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Università degli Studi di Modena e Reggio Emilia Curated by ChEMBL					Assay Description Apparent inhibition constant against Escherichia coli AmpC beta-lactamase				Bioorg Med Chem Lett 14: 3979-83 (2004) Article DOI: 10.1016/j.bmcl.2004.05.054 BindingDB Entry DOI: 10.7270/Q2XW4J8P
					More data for this Ligand-Target Pair				3D Structure (crystal)
Thymidylate synthase (Homo sapiens (Human))	BDBM50443310 (CHEMBL3088236) Show SMILES C=CC(=O)Oc1ccc2OC(=O)c3cccc1c23 Show InChI InChI=1S/C14H8O4/c1-2-12(15)17-10-6-7-11-13-8(10)4-3-5-9(13)14(16)18-11/h2-7H,1H2	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	8.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Modena and Reggio Emilia Curated by ChEMBL					Assay Description Inhibition of human thymidylate synthase using MTHF and dUMP as substrates				J Med Chem 56: 9356-60 (2013) Article DOI: 10.1021/jm4014086 BindingDB Entry DOI: 10.7270/Q26D5VFP
					More data for this Ligand-Target Pair
Thymidylate synthase (Lactobacillus casei)	BDBM50443312 (CHEMBL3088234) Show SMILES CC(C)COC(=O)Oc1ccc2OC(=O)c3cccc1c23 Show InChI InChI=1S/C16H14O5/c1-9(2)8-19-16(18)21-12-6-7-13-14-10(12)4-3-5-11(14)15(17)20-13/h3-7,9H,8H2,1-2H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	9.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Modena and Reggio Emilia Curated by ChEMBL					Assay Description Inhibition of Lactobacillus casei thymidylate synthase using MTHF and dUMP as substrates				J Med Chem 56: 9356-60 (2013) Article DOI: 10.1021/jm4014086 BindingDB Entry DOI: 10.7270/Q26D5VFP
					More data for this Ligand-Target Pair
Thymidylate synthase (Lactobacillus casei)	BDBM50443310 (CHEMBL3088236) Show SMILES C=CC(=O)Oc1ccc2OC(=O)c3cccc1c23 Show InChI InChI=1S/C14H8O4/c1-2-12(15)17-10-6-7-11-13-8(10)4-3-5-9(13)14(16)18-11/h2-7H,1H2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Modena and Reggio Emilia Curated by ChEMBL					Assay Description Inhibition of Lactobacillus casei thymidylate synthase using MTHF and dUMP as substrates				J Med Chem 56: 9356-60 (2013) Article DOI: 10.1021/jm4014086 BindingDB Entry DOI: 10.7270/Q26D5VFP
					More data for this Ligand-Target Pair
Thymidylate synthase (Lactobacillus casei)	BDBM50443311 (CHEMBL3088235) Show SMILES CCOC(=O)Oc1ccc2OC(=O)c3cccc1c23 Show InChI InChI=1S/C14H10O5/c1-2-17-14(16)19-10-6-7-11-12-8(10)4-3-5-9(12)13(15)18-11/h3-7H,2H2,1H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Modena and Reggio Emilia Curated by ChEMBL					Assay Description Inhibition of Lactobacillus casei thymidylate synthase using MTHF and dUMP as substrates				J Med Chem 56: 9356-60 (2013) Article DOI: 10.1021/jm4014086 BindingDB Entry DOI: 10.7270/Q26D5VFP
					More data for this Ligand-Target Pair
Thymidylate synthase (Pneumocystis carinii)	BDBM50443306 (CHEMBL3088242) Show SMILES C\C=C\C(=O)Oc1ccc2OC(=O)c3cccc1c23 Show InChI InChI=1S/C15H10O4/c1-2-4-13(16)18-11-7-8-12-14-9(11)5-3-6-10(14)15(17)19-12/h2-8H,1H3/b4-2+	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Modena and Reggio Emilia Curated by ChEMBL					Assay Description Inhibition of Pneumocystis carinii thymidylate synthase using MTHF and dUMP as substrates				J Med Chem 56: 9356-60 (2013) Article DOI: 10.1021/jm4014086 BindingDB Entry DOI: 10.7270/Q26D5VFP
					More data for this Ligand-Target Pair
Thymidylate synthase (Lactobacillus casei)	BDBM50443309 (CHEMBL3088237) Show SMILES O=C(Oc1ccc2OC(=O)c3cccc1c23)c1ccco1 Show InChI InChI=1S/C16H8O5/c17-15-10-4-1-3-9-11(6-7-12(21-15)14(9)10)20-16(18)13-5-2-8-19-13/h1-8H	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	1.30E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Modena and Reggio Emilia Curated by ChEMBL					Assay Description Inhibition of Lactobacillus casei thymidylate synthase using MTHF and dUMP as substrates				J Med Chem 56: 9356-60 (2013) Article DOI: 10.1021/jm4014086 BindingDB Entry DOI: 10.7270/Q26D5VFP
					More data for this Ligand-Target Pair
Thymidylate synthase (Pneumocystis carinii)	BDBM50443309 (CHEMBL3088237) Show SMILES O=C(Oc1ccc2OC(=O)c3cccc1c23)c1ccco1 Show InChI InChI=1S/C16H8O5/c17-15-10-4-1-3-9-11(6-7-12(21-15)14(9)10)20-16(18)13-5-2-8-19-13/h1-8H	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	1.50E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Modena and Reggio Emilia Curated by ChEMBL					Assay Description Inhibition of Pneumocystis carinii thymidylate synthase using MTHF and dUMP as substrates				J Med Chem 56: 9356-60 (2013) Article DOI: 10.1021/jm4014086 BindingDB Entry DOI: 10.7270/Q26D5VFP
					More data for this Ligand-Target Pair
Thymidylate synthase (Pneumocystis carinii)	BDBM50443308 (CHEMBL3088238) Show SMILES O=C(Oc1ccc2OC(=O)c3cccc1c23)C1CCCCC1 Show InChI InChI=1S/C18H16O4/c19-17(11-5-2-1-3-6-11)21-14-9-10-15-16-12(14)7-4-8-13(16)18(20)22-15/h4,7-11H,1-3,5-6H2	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	1.80E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Modena and Reggio Emilia Curated by ChEMBL					Assay Description Inhibition of Pneumocystis carinii thymidylate synthase using MTHF and dUMP as substrates				J Med Chem 56: 9356-60 (2013) Article DOI: 10.1021/jm4014086 BindingDB Entry DOI: 10.7270/Q26D5VFP
					More data for this Ligand-Target Pair
Thymidylate synthase (Pneumocystis carinii)	BDBM50443310 (CHEMBL3088236) Show SMILES C=CC(=O)Oc1ccc2OC(=O)c3cccc1c23 Show InChI InChI=1S/C14H8O4/c1-2-12(15)17-10-6-7-11-13-8(10)4-3-5-9(13)14(16)18-11/h2-7H,1H2	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.90E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Modena and Reggio Emilia Curated by ChEMBL					Assay Description Inhibition of Pneumocystis carinii thymidylate synthase using MTHF and dUMP as substrates				J Med Chem 56: 9356-60 (2013) Article DOI: 10.1021/jm4014086 BindingDB Entry DOI: 10.7270/Q26D5VFP
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM50443309 (CHEMBL3088237) Show SMILES O=C(Oc1ccc2OC(=O)c3cccc1c23)c1ccco1 Show InChI InChI=1S/C16H8O5/c17-15-10-4-1-3-9-11(6-7-12(21-15)14(9)10)20-16(18)13-5-2-8-19-13/h1-8H	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	2.80E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Modena and Reggio Emilia Curated by ChEMBL					Assay Description Inhibition of human thymidylate synthase using MTHF and dUMP as substrates				J Med Chem 56: 9356-60 (2013) Article DOI: 10.1021/jm4014086 BindingDB Entry DOI: 10.7270/Q26D5VFP
					More data for this Ligand-Target Pair
Thymidylate synthase (Lactobacillus casei)	BDBM50443307 (CHEMBL3088239) Show SMILES FC(F)(F)c1cccc(c1)C(=O)Oc1ccc2OC(=O)c3cccc1c23 Show InChI InChI=1S/C19H9F3O4/c20-19(21,22)11-4-1-3-10(9-11)17(23)25-14-7-8-15-16-12(14)5-2-6-13(16)18(24)26-15/h1-9H	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	3.30E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Modena and Reggio Emilia Curated by ChEMBL					Assay Description Inhibition of Lactobacillus casei thymidylate synthase using MTHF and dUMP as substrates				J Med Chem 56: 9356-60 (2013) Article DOI: 10.1021/jm4014086 BindingDB Entry DOI: 10.7270/Q26D5VFP
					More data for this Ligand-Target Pair
Thymidylate synthase (Pneumocystis carinii)	BDBM50443311 (CHEMBL3088235) Show SMILES CCOC(=O)Oc1ccc2OC(=O)c3cccc1c23 Show InChI InChI=1S/C14H10O5/c1-2-17-14(16)19-10-6-7-11-12-8(10)4-3-5-9(12)13(15)18-11/h3-7H,2H2,1H3	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.40E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Modena and Reggio Emilia Curated by ChEMBL					Assay Description Inhibition of Pneumocystis carinii thymidylate synthase using MTHF and dUMP as substrates				J Med Chem 56: 9356-60 (2013) Article DOI: 10.1021/jm4014086 BindingDB Entry DOI: 10.7270/Q26D5VFP
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM50443314 (CHEMBL3088232) Show SMILES [O-][N+](=O)c1ccc(cc1)C(=O)Oc1ccc2OC(=O)c3cccc1c23 Show InChI InChI=1S/C18H9NO6/c20-17(10-4-6-11(7-5-10)19(22)23)24-14-8-9-15-16-12(14)2-1-3-13(16)18(21)25-15/h1-9H	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem	Article PubMed	3.50E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Modena and Reggio Emilia Curated by ChEMBL					Assay Description Inhibition of human thymidylate synthase using MTHF and dUMP as substrates				J Med Chem 56: 9356-60 (2013) Article DOI: 10.1021/jm4014086 BindingDB Entry DOI: 10.7270/Q26D5VFP
					More data for this Ligand-Target Pair
Thymidylate synthase (Lactobacillus casei)	BDBM50443308 (CHEMBL3088238) Show SMILES O=C(Oc1ccc2OC(=O)c3cccc1c23)C1CCCCC1 Show InChI InChI=1S/C18H16O4/c19-17(11-5-2-1-3-6-11)21-14-9-10-15-16-12(14)7-4-8-13(16)18(20)22-15/h4,7-11H,1-3,5-6H2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	4.90E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Modena and Reggio Emilia Curated by ChEMBL					Assay Description Inhibition of Lactobacillus casei thymidylate synthase using MTHF and dUMP as substrates				J Med Chem 56: 9356-60 (2013) Article DOI: 10.1021/jm4014086 BindingDB Entry DOI: 10.7270/Q26D5VFP
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM50443311 (CHEMBL3088235) Show SMILES CCOC(=O)Oc1ccc2OC(=O)c3cccc1c23 Show InChI InChI=1S/C14H10O5/c1-2-17-14(16)19-10-6-7-11-12-8(10)4-3-5-9(12)13(15)18-11/h3-7H,2H2,1H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	6.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Modena and Reggio Emilia Curated by ChEMBL					Assay Description Inhibition of human thymidylate synthase using MTHF and dUMP as substrates				J Med Chem 56: 9356-60 (2013) Article DOI: 10.1021/jm4014086 BindingDB Entry DOI: 10.7270/Q26D5VFP
					More data for this Ligand-Target Pair