Marvin 2D Structure

Wt: 284.2 BDBM50123122	Wt: 300.2 BDBM50123088	Wt: 299.2 BDBM50123089	Wt: 254.2 BDBM50123106	Wt: 284.2 BDBM50123092
Wt: 298.2 BDBM50123097	Wt: 299.2 BDBM50123100	Wt: 298.2 BDBM50123102	Wt: 298.2 BDBM50123105	Wt: 297.3 BDBM50123107Purchase
Wt: 270.2 BDBM50123118	Wt: 270.2 BDBM50123119	Wt: 288.6 BDBM50123086	Wt: 272.2 BDBM50123091Purchase	Wt: 268.2 BDBM50123095

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 16 hits in this display   

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
3-phosphoshikimate 1-carboxyvinyltransferase (Escherichia coli (strain K12))	BDBM50123088 (6,7-Dihydroxy-2-[1-(2-hydroxy-4-methoxy-phenyl)-me...) Show SMILES COc1ccc(\C=C2\Oc3c(ccc(O)c3O)C2=O)c(O)c1 Show InChI InChI=1S/C16H12O6/c1-21-9-3-2-8(12(18)7-9)6-13-14(19)10-4-5-11(17)15(20)16(10)22-13/h2-7,17-18,20H,1H3/b13-6+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
PanTherix Ltd. Curated by ChEMBL					Assay Description Competitive inhibitory activity of the compound was determined with respect to EPSP (5-enolpyruvylshikimate- 3-phosphate) synthase				Bioorg Med Chem Lett 13: 423-6 (2003) BindingDB Entry DOI: 10.7270/Q2TH8M2M
					More data for this Ligand-Target Pair
Chorismate synthase (Streptococcus pneumoniae)	BDBM50123118 (6,7-Dihydroxy-2-[1-(2-hydroxy-phenyl)-meth-(E)-yli...) Show SMILES Oc1ccc2C(=O)\C(Oc2c1O)=C/c1ccccc1O Show InChI InChI=1S/C15H10O5/c16-10-4-2-1-3-8(10)7-12-13(18)9-5-6-11(17)14(19)15(9)20-12/h1-7,16-17,19H/b12-7+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	800	n/a	n/a	n/a	n/a	n/a	n/a
PanTherix Ltd. Curated by ChEMBL					Assay Description Inhibitory concentration against Streptococcus pneumoniae chorismate synthase				Bioorg Med Chem Lett 13: 423-6 (2003) BindingDB Entry DOI: 10.7270/Q2TH8M2M
					More data for this Ligand-Target Pair
Chorismate synthase (Streptococcus pneumoniae)	BDBM50123088 (6,7-Dihydroxy-2-[1-(2-hydroxy-4-methoxy-phenyl)-me...) Show SMILES COc1ccc(\C=C2\Oc3c(ccc(O)c3O)C2=O)c(O)c1 Show InChI InChI=1S/C16H12O6/c1-21-9-3-2-8(12(18)7-9)6-13-14(19)10-4-5-11(17)15(20)16(10)22-13/h2-7,17-18,20H,1H3/b13-6+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.70E+3	n/a	n/a	n/a	n/a	n/a	n/a
PanTherix Ltd. Curated by ChEMBL					Assay Description Inhibitory concentration against Streptococcus pneumoniae chorismate synthase				Bioorg Med Chem Lett 13: 423-6 (2003) BindingDB Entry DOI: 10.7270/Q2TH8M2M
					More data for this Ligand-Target Pair
Chorismate synthase (Streptococcus pneumoniae)	BDBM50123089 (6,7-Dihydroxy-2-[1-(2-nitro-phenyl)-meth-(E)-ylide...) Show SMILES Oc1ccc2C(=O)\C(Oc2c1O)=C/c1ccccc1[N+]([O-])=O Show InChI InChI=1S/C15H9NO6/c17-11-6-5-9-13(18)12(22-15(9)14(11)19)7-8-3-1-2-4-10(8)16(20)21/h1-7,17,19H/b12-7+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
PanTherix Ltd. Curated by ChEMBL					Assay Description Inhibitory concentration against Streptococcus pneumoniae chorismate synthase				Bioorg Med Chem Lett 13: 423-6 (2003) BindingDB Entry DOI: 10.7270/Q2TH8M2M
					More data for this Ligand-Target Pair
Chorismate synthase (Streptococcus pneumoniae)	BDBM50123106 (6,7-Dihydroxy-2-[1-phenyl-meth-(E)-ylidene]-benzof...) Show SMILES Oc1ccc2C(=O)\C(Oc2c1O)=C/c1ccccc1 Show InChI InChI=1S/C15H10O4/c16-11-7-6-10-13(17)12(19-15(10)14(11)18)8-9-4-2-1-3-5-9/h1-8,16,18H/b12-8+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	3.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
PanTherix Ltd. Curated by ChEMBL					Assay Description Inhibitory concentration against Streptococcus pneumoniae chorismate synthase				Bioorg Med Chem Lett 13: 423-6 (2003) BindingDB Entry DOI: 10.7270/Q2TH8M2M
					More data for this Ligand-Target Pair
Chorismate synthase (Streptococcus pneumoniae)	BDBM50123095 (6,7-Dihydroxy-2-[1-o-tolyl-meth-(E)-ylidene]-benzo...) Show SMILES Cc1ccccc1\C=C1\Oc2c(ccc(O)c2O)C1=O Show InChI InChI=1S/C16H12O4/c1-9-4-2-3-5-10(9)8-13-14(18)11-6-7-12(17)15(19)16(11)20-13/h2-8,17,19H,1H3/b13-8+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	4.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
PanTherix Ltd. Curated by ChEMBL					Assay Description Inhibitory concentration against Streptococcus pneumoniae chorismate synthase				Bioorg Med Chem Lett 13: 423-6 (2003) BindingDB Entry DOI: 10.7270/Q2TH8M2M
					More data for this Ligand-Target Pair
Chorismate synthase (Streptococcus pneumoniae)	BDBM50123100 (6,7-Dihydroxy-2-[1-(4-nitro-phenyl)-meth-(E)-ylide...) Show SMILES Oc1ccc2c([O-])c([CH+]c3ccc(cc3)[N+]([O-])=O)oc2c1O Show InChI InChI=1S/C15H9NO6/c17-11-6-5-10-13(18)12(22-15(10)14(11)19)7-8-1-3-9(4-2-8)16(20)21/h1-7H,(H2-,17,18,19)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	4.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
PanTherix Ltd. Curated by ChEMBL					Assay Description Inhibitory concentration against Streptococcus pneumoniae chorismate synthase				Bioorg Med Chem Lett 13: 423-6 (2003) BindingDB Entry DOI: 10.7270/Q2TH8M2M
					More data for this Ligand-Target Pair
Chorismate synthase (Streptococcus pneumoniae)	BDBM50123086 (2-[1-(2-Chloro-phenyl)-meth-(E)-ylidene]-6,7-dihyd...) Show SMILES Oc1ccc2C(=O)\C(Oc2c1O)=C/c1ccccc1Cl Show InChI InChI=1S/C15H9ClO4/c16-10-4-2-1-3-8(10)7-12-13(18)9-5-6-11(17)14(19)15(9)20-12/h1-7,17,19H/b12-7+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	5.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
PanTherix Ltd. Curated by ChEMBL					Assay Description Inhibitory concentration against Streptococcus pneumoniae chorismate synthase				Bioorg Med Chem Lett 13: 423-6 (2003) BindingDB Entry DOI: 10.7270/Q2TH8M2M
					More data for this Ligand-Target Pair
Chorismate synthase (Streptococcus pneumoniae)	BDBM50123097 (2-[1-(4-Ethoxy-phenyl)-meth-(E)-ylidene]-6,7-dihyd...) Show SMILES CCOc1ccc(\C=C2\Oc3c(ccc(O)c3O)C2=O)cc1 Show InChI InChI=1S/C17H14O5/c1-2-21-11-5-3-10(4-6-11)9-14-15(19)12-7-8-13(18)16(20)17(12)22-14/h3-9,18,20H,2H2,1H3/b14-9+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	5.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
PanTherix Ltd. Curated by ChEMBL					Assay Description Inhibitory concentration against Streptococcus pneumoniae chorismate synthase				Bioorg Med Chem Lett 13: 423-6 (2003) BindingDB Entry DOI: 10.7270/Q2TH8M2M
					More data for this Ligand-Target Pair
Chorismate synthase (Streptococcus pneumoniae)	BDBM50123102 (2-[6,7-Dihydroxy-3-oxo-3H-benzofuran-(2E)-ylidenem...) Show SMILES OC(=O)c1ccccc1\C=C1\Oc2c(ccc(O)c2O)C1=O Show InChI InChI=1S/C16H10O6/c17-11-6-5-10-13(18)12(22-15(10)14(11)19)7-8-3-1-2-4-9(8)16(20)21/h1-7,17,19H,(H,20,21)/b12-7+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.07E+4	n/a	n/a	n/a	n/a	n/a	n/a
PanTherix Ltd. Curated by ChEMBL					Assay Description Inhibitory concentration against Streptococcus pneumoniae chorismate synthase				Bioorg Med Chem Lett 13: 423-6 (2003) BindingDB Entry DOI: 10.7270/Q2TH8M2M
					More data for this Ligand-Target Pair
Chorismate synthase (Streptococcus pneumoniae)	BDBM50123122 (6,7-Dihydroxy-2-[1-(4-methoxy-phenyl)-meth-(E)-yli...) Show SMILES COc1ccc(\C=C2\Oc3c(ccc(O)c3O)C2=O)cc1 Show InChI InChI=1S/C16H12O5/c1-20-10-4-2-9(3-5-10)8-13-14(18)11-6-7-12(17)15(19)16(11)21-13/h2-8,17,19H,1H3/b13-8+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.43E+4	n/a	n/a	n/a	n/a	n/a	n/a
PanTherix Ltd. Curated by ChEMBL					Assay Description Inhibitory concentration against Streptococcus pneumoniae chorismate synthase				Bioorg Med Chem Lett 13: 423-6 (2003) BindingDB Entry DOI: 10.7270/Q2TH8M2M
					More data for this Ligand-Target Pair
Chorismate synthase (Streptococcus pneumoniae)	BDBM50123119 (6,7-Dihydroxy-2-[1-(4-hydroxy-phenyl)-meth-(E)-yli...) Show SMILES Oc1ccc(\C=C2\Oc3c(ccc(O)c3O)C2=O)cc1 Show InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)7-12-13(18)10-5-6-11(17)14(19)15(10)20-12/h1-7,16-17,19H/b12-7+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
PanTherix Ltd. Curated by ChEMBL					Assay Description Inhibitory concentration against Streptococcus pneumoniae chorismate synthase				Bioorg Med Chem Lett 13: 423-6 (2003) BindingDB Entry DOI: 10.7270/Q2TH8M2M
					More data for this Ligand-Target Pair
Chorismate synthase (Streptococcus pneumoniae)	BDBM50123105 (4-[6,7-Dihydroxy-3-oxo-3H-benzofuran-(2E)-ylidenem...) Show SMILES OC(=O)c1ccc(\C=C2\Oc3c(ccc(O)c3O)C2=O)cc1 Show InChI InChI=1S/C16H10O6/c17-11-6-5-10-13(18)12(22-15(10)14(11)19)7-8-1-3-9(4-2-8)16(20)21/h1-7,17,19H,(H,20,21)/b12-7+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	2.40E+4	n/a	n/a	n/a	n/a	n/a	n/a
PanTherix Ltd. Curated by ChEMBL					Assay Description Inhibitory concentration against Streptococcus pneumoniae chorismate synthase				Bioorg Med Chem Lett 13: 423-6 (2003) BindingDB Entry DOI: 10.7270/Q2TH8M2M
					More data for this Ligand-Target Pair
Chorismate synthase (Streptococcus pneumoniae)	BDBM50123107 (2-[1-(4-Dimethylamino-phenyl)-meth-(E)-ylidene]-6,...) Show SMILES CN(C)c1ccc(\C=C2\Oc3c(ccc(O)c3O)C2=O)cc1 Show InChI InChI=1S/C17H15NO4/c1-18(2)11-5-3-10(4-6-11)9-14-15(20)12-7-8-13(19)16(21)17(12)22-14/h3-9,19,21H,1-2H3/b14-9+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	2.59E+4	n/a	n/a	n/a	n/a	n/a	n/a
PanTherix Ltd. Curated by ChEMBL					Assay Description Inhibitory concentration against Streptococcus pneumoniae chorismate synthase				Bioorg Med Chem Lett 13: 423-6 (2003) BindingDB Entry DOI: 10.7270/Q2TH8M2M
					More data for this Ligand-Target Pair
Chorismate synthase (Streptococcus pneumoniae)	BDBM50123091 (2-[1-(4-Fluoro-phenyl)-meth-(E)-ylidene]-6,7-dihyd...) Show SMILES Oc1ccc2C(=O)\C(Oc2c1O)=C/c1ccc(F)cc1 Show InChI InChI=1S/C15H9FO4/c16-9-3-1-8(2-4-9)7-12-13(18)10-5-6-11(17)14(19)15(10)20-12/h1-7,17,19H/b12-7+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	>6.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
PanTherix Ltd. Curated by ChEMBL					Assay Description Inhibitory concentration against Streptococcus pneumoniae chorismate synthase				Bioorg Med Chem Lett 13: 423-6 (2003) BindingDB Entry DOI: 10.7270/Q2TH8M2M
					More data for this Ligand-Target Pair
Chorismate synthase (Streptococcus pneumoniae)	BDBM50123092 (6,7-Dihydroxy-2-[1-(2-methoxy-phenyl)-meth-(E)-yli...) Show SMILES COc1ccccc1\C=C1\Oc2c(ccc(O)c2O)C1=O Show InChI InChI=1S/C16H12O5/c1-20-12-5-3-2-4-9(12)8-13-14(18)10-6-7-11(17)15(19)16(10)21-13/h2-8,17,19H,1H3/b13-8+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	>6.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
PanTherix Ltd. Curated by ChEMBL					Assay Description Inhibitory concentration against Streptococcus pneumoniae chorismate synthase				Bioorg Med Chem Lett 13: 423-6 (2003) BindingDB Entry DOI: 10.7270/Q2TH8M2M
					More data for this Ligand-Target Pair