Compile Data Set for Download or QSAR

Found 62 hits with Last Name = 'thomas' and Initial = 'mg'   

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
Serine/threonine-protein kinase PLK1 (Homo sapiens (Human))	BDBM181015 (US9133199, 254) Show SMILES COc1cc(ccc1Nc1ncc2N(C)C(=O)C3(CC3)CN(C3CCCC3)c2n1)C(=O)NN1CCN(C)CC1 Show InChI InChI=1S/C28H38N8O3/c1-33-12-14-35(15-13-33)32-25(37)19-8-9-21(23(16-19)39-3)30-27-29-17-22-24(31-27)36(20-6-4-5-7-20)18-28(10-11-28)26(38)34(22)2/h8-9,16-17,20H,4-7,10-15,18H2,1-3H3,(H,32,37)(H,29,30,31)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	<10	n/a	n/a	n/a	n/a	n/a	n/a	7.5	n/a
Cyclacel Limited US Patent					Assay Description CDC25C (2 ug/well) with PLKl (1 ug/well) in 20 mM Tris/HCl buffer pH 7.5, supplemented with 25 mM beta-glycerophosphate, 5 mM EGTA, 1 mM DTT and 1 mM...				US Patent US9133199 (2015) BindingDB Entry DOI: 10.7270/Q21C1VNZ
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase PLK1 (Homo sapiens (Human))	BDBM181016 (US9133199, I-253) Show SMILES COc1cc(ccc1Nc1ncc2N(C)C(=O)C3(CC3)CN(C3CCCC3)c2n1)C(=O)NN1CCCC1 Show InChI InChI=1S/C27H35N7O3/c1-32-21-16-28-26(30-23(21)34(19-7-3-4-8-19)17-27(11-12-27)25(32)36)29-20-10-9-18(15-22(20)37-2)24(35)31-33-13-5-6-14-33/h9-10,15-16,19H,3-8,11-14,17H2,1-2H3,(H,31,35)(H,28,29,30)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	<10	n/a	n/a	n/a	n/a	n/a	n/a	7.5	n/a
Cyclacel Limited US Patent					Assay Description CDC25C (2 ug/well) with PLKl (1 ug/well) in 20 mM Tris/HCl buffer pH 7.5, supplemented with 25 mM beta-glycerophosphate, 5 mM EGTA, 1 mM DTT and 1 mM...				US Patent US9133199 (2015) BindingDB Entry DOI: 10.7270/Q21C1VNZ
					More data for this Ligand-Target Pair
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
3-phosphoshikimate 1-carboxyvinyltransferase (Escherichia coli (strain K12))	BDBM50123114 (2-[1-(4-Diethylamino-phenyl)-meth-(E)-ylidene]-6,7...) Show SMILES CCN(CC)c1ccc(\C=C2\Oc3c(ccc(O)c3O)C2=O)cc1 Show InChI InChI=1S/C19H19NO4/c1-3-20(4-2)13-7-5-12(6-8-13)11-16-17(22)14-9-10-15(21)18(23)19(14)24-16/h5-11,21,23H,3-4H2,1-2H3/b16-11+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	650	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
Aurora kinase B (Homo sapiens (Human))	BDBM50463653 (CHEMBL4241707) Show SMILES COc1cc(OC)cc(c1)C(=O)N[C@H]1CC[C@@H](CC1)Nc1nc(C)cc(n1)N(C)C |r,wU:13.13,wD:16.20,(83.25,-23.35,;83.25,-21.81,;81.92,-21.03,;81.92,-19.49,;80.58,-18.72,;80.58,-17.18,;81.91,-16.41,;79.25,-19.49,;79.25,-21.02,;80.58,-21.8,;77.91,-21.79,;77.91,-23.33,;76.58,-21.01,;75.25,-21.78,;75.24,-23.32,;73.92,-24.09,;72.59,-23.32,;72.58,-21.78,;73.92,-21.01,;71.26,-24.08,;69.92,-23.32,;68.58,-24.09,;67.25,-23.32,;65.91,-24.09,;67.25,-21.78,;68.58,-21,;69.92,-21.77,;68.58,-19.46,;67.24,-18.7,;69.91,-18.69,)| Show InChI InChI=1S/C22H31N5O3/c1-14-10-20(27(2)3)26-22(23-14)25-17-8-6-16(7-9-17)24-21(28)15-11-18(29-4)13-19(12-15)30-5/h10-13,16-17H,6-9H2,1-5H3,(H,24,28)(H,23,25,26)/t16-,17-	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
University of Dundee Curated by ChEMBL					Assay Description Inhibition of aurora B (unknown origin)				Bioorg Med Chem Lett 28: 3025-3030 (2018) Article DOI: 10.1016/j.bmcl.2018.08.005 BindingDB Entry DOI: 10.7270/Q2WH2SNN
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM50463653 (CHEMBL4241707) Show SMILES COc1cc(OC)cc(c1)C(=O)N[C@H]1CC[C@@H](CC1)Nc1nc(C)cc(n1)N(C)C |r,wU:13.13,wD:16.20,(83.25,-23.35,;83.25,-21.81,;81.92,-21.03,;81.92,-19.49,;80.58,-18.72,;80.58,-17.18,;81.91,-16.41,;79.25,-19.49,;79.25,-21.02,;80.58,-21.8,;77.91,-21.79,;77.91,-23.33,;76.58,-21.01,;75.25,-21.78,;75.24,-23.32,;73.92,-24.09,;72.59,-23.32,;72.58,-21.78,;73.92,-21.01,;71.26,-24.08,;69.92,-23.32,;68.58,-24.09,;67.25,-23.32,;65.91,-24.09,;67.25,-21.78,;68.58,-21,;69.92,-21.77,;68.58,-19.46,;67.24,-18.7,;69.91,-18.69,)| Show InChI InChI=1S/C22H31N5O3/c1-14-10-20(27(2)3)26-22(23-14)25-17-8-6-16(7-9-17)24-21(28)15-11-18(29-4)13-19(12-15)30-5/h10-13,16-17H,6-9H2,1-5H3,(H,24,28)(H,23,25,26)/t16-,17-	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	63	n/a	n/a	n/a	n/a	n/a	n/a
University of Dundee Curated by ChEMBL					Assay Description Inhibition of CB1 (unknown origin)				Bioorg Med Chem Lett 28: 3025-3030 (2018) Article DOI: 10.1016/j.bmcl.2018.08.005 BindingDB Entry DOI: 10.7270/Q2WH2SNN
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 15 (Homo sapiens (Human))	BDBM50548060 (CHEMBL4762609) Show SMILES Fc1ccc(CC(=O)N2CCC(CC2)Nc2ncc3c(n[nH]c3n2)N2CCOCC2)cc1F Show InChI	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	110	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human ERK8 (2 to 544 residues) incubated for 5 mins in presence of [gamma33P]ATP by scintillation counting analysis				Citation and Details Article DOI: 10.1039/d0md00203h BindingDB Entry DOI: 10.7270/Q2QJ7MWD
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 2 (Homo sapiens (Human))	BDBM50384600 (CHEMBL2036792 | US9744172, Compound UNC00000563A) Show SMILES CNc1ncc2c(nn(CC3CCC(N)CC3)c2n1)-c1ccc(cc1)N1CCNCC1 |(53.41,-28.01,;54.75,-28.78,;56.08,-28.01,;56.08,-26.46,;57.41,-25.69,;58.74,-26.46,;60.22,-25.98,;61.13,-27.23,;60.22,-28.49,;60.7,-29.95,;59.67,-31.09,;58.16,-30.76,;57.13,-31.9,;57.6,-33.37,;56.56,-34.51,;59.11,-33.69,;60.14,-32.55,;58.75,-28.01,;57.41,-28.78,;60.69,-24.51,;62.2,-24.2,;62.68,-22.74,;61.65,-21.59,;60.13,-21.92,;59.67,-23.38,;62.12,-20.13,;63.62,-19.81,;64.1,-18.35,;63.07,-17.2,;61.56,-17.52,;61.08,-18.99,)| Show InChI InChI=1S/C23H32N8/c1-25-23-27-14-20-21(17-4-8-19(9-5-17)30-12-10-26-11-13-30)29-31(22(20)28-23)15-16-2-6-18(24)7-3-16/h4-5,8-9,14,16,18,26H,2-3,6-7,10-13,15,24H2,1H3,(H,25,27,28)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	114	n/a	n/a	n/a	n/a	n/a	n/a
University of Dundee Curated by ChEMBL					Assay Description Inhibition of CDK2 (unknown origin)				J Med Chem 62: 1180-1202 (2019) Article DOI: 10.1021/acs.jmedchem.8b01218 BindingDB Entry DOI: 10.7270/Q2ZC867R
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 4 (Homo sapiens (Human))	BDBM50384600 (CHEMBL2036792 | US9744172, Compound UNC00000563A) Show SMILES CNc1ncc2c(nn(CC3CCC(N)CC3)c2n1)-c1ccc(cc1)N1CCNCC1 |(53.41,-28.01,;54.75,-28.78,;56.08,-28.01,;56.08,-26.46,;57.41,-25.69,;58.74,-26.46,;60.22,-25.98,;61.13,-27.23,;60.22,-28.49,;60.7,-29.95,;59.67,-31.09,;58.16,-30.76,;57.13,-31.9,;57.6,-33.37,;56.56,-34.51,;59.11,-33.69,;60.14,-32.55,;58.75,-28.01,;57.41,-28.78,;60.69,-24.51,;62.2,-24.2,;62.68,-22.74,;61.65,-21.59,;60.13,-21.92,;59.67,-23.38,;62.12,-20.13,;63.62,-19.81,;64.1,-18.35,;63.07,-17.2,;61.56,-17.52,;61.08,-18.99,)| Show InChI InChI=1S/C23H32N8/c1-25-23-27-14-20-21(17-4-8-19(9-5-17)30-12-10-26-11-13-30)29-31(22(20)28-23)15-16-2-6-18(24)7-3-16/h4-5,8-9,14,16,18,26H,2-3,6-7,10-13,15,24H2,1H3,(H,25,27,28)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	199	n/a	n/a	n/a	n/a	n/a	n/a
University of Dundee Curated by ChEMBL					Assay Description Inhibition of CDK4 (unknown origin)				J Med Chem 62: 1180-1202 (2019) Article DOI: 10.1021/acs.jmedchem.8b01218 BindingDB Entry DOI: 10.7270/Q2ZC867R
					More data for this Ligand-Target Pair
Chorismate synthase (Streptococcus pneumoniae)	BDBM50123120 (6,7-Dihydroxy-2-[1-(2-hydroxy-4-pentyloxy-phenyl)-...) Show SMILES CCCCCOc1ccc(\C=C2\Oc3c(ccc(O)c3O)C2=O)c(O)c1 Show InChI InChI=1S/C20H20O6/c1-2-3-4-9-25-13-6-5-12(16(22)11-13)10-17-18(23)14-7-8-15(21)19(24)20(14)26-17/h5-8,10-11,21-22,24H,2-4,9H2,1H3/b17-10+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	220	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)	BDBM50123099 (2-[1-(4-Hexyloxy-2-hydroxy-phenyl)-meth-(E)-yliden...) Show SMILES CCCCCCOc1ccc(\C=C2\Oc3c(ccc(O)c3O)C2=O)c(O)c1 Show InChI InChI=1S/C21H22O6/c1-2-3-4-5-10-26-14-7-6-13(17(23)12-14)11-18-19(24)15-8-9-16(22)20(25)21(15)27-18/h6-9,11-12,22-23,25H,2-5,10H2,1H3/b18-11+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	320	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)	BDBM50123103 (2-[1-(4-Butoxy-2-hydroxy-phenyl)-meth-(E)-ylidene]...) Show SMILES CCCCOc1ccc(\C=C2\Oc3c(ccc(O)c3O)C2=O)c(O)c1 Show InChI InChI=1S/C19H18O6/c1-2-3-8-24-12-5-4-11(15(21)10-12)9-16-17(22)13-6-7-14(20)18(23)19(13)25-16/h4-7,9-10,20-21,23H,2-3,8H2,1H3/b16-9+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	450	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)	BDBM50123101 (6,7-Dihydroxy-2-[1-(2-hydroxy-4-propoxy-phenyl)-me...) Show SMILES CCCOc1ccc(\C=C2\Oc3c(ccc(O)c3O)C2=O)c(O)c1 Show InChI InChI=1S/C18H16O6/c1-2-7-23-11-4-3-10(14(20)9-11)8-15-16(21)12-5-6-13(19)17(22)18(12)24-15/h3-6,8-9,19-20,22H,2,7H2,1H3/b15-8+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	510	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
Mitogen-activated protein kinase 11 (Homo sapiens (Human))	BDBM50548060 (CHEMBL4762609) Show SMILES Fc1ccc(CC(=O)N2CCC(CC2)Nc2ncc3c(n[nH]c3n2)N2CCOCC2)cc1F Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	550	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human p38beta MAPK (1 to 364 residues) incubated for 5 mins in presence of [gamma33P]ATP by scintillation counting analysis				Citation and Details Article DOI: 10.1039/d0md00203h BindingDB Entry DOI: 10.7270/Q2QJ7MWD
					More data for this Ligand-Target Pair
Chorismate synthase (Streptococcus pneumoniae)	BDBM50123096 (6,7-Dihydroxy-2-[1-(2-hydroxy-4-isobutoxy-phenyl)-...) Show SMILES CC(C)COc1ccc(\C=C2\Oc3c(ccc(O)c3O)C2=O)c(O)c1 Show InChI InChI=1S/C19H18O6/c1-10(2)9-24-12-4-3-11(15(21)8-12)7-16-17(22)13-5-6-14(20)18(23)19(13)25-16/h3-8,10,20-21,23H,9H2,1-2H3/b16-7+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	580	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)	BDBM50123093 (4-{4-[6,7-Dihydroxy-3-oxo-3H-benzofuran-(2E)-ylide...) Show SMILES CCOC(=O)CCCOc1ccc(\C=C2\Oc3c(ccc(O)c3O)C2=O)c(O)c1 Show InChI InChI=1S/C21H20O8/c1-2-27-18(24)4-3-9-28-13-6-5-12(16(23)11-13)10-17-19(25)14-7-8-15(22)20(26)21(14)29-17/h5-8,10-11,22-23,26H,2-4,9H2,1H3/b17-10+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	650	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)	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)	BDBM50123087 (6,7-Dihydroxy-2-[1-(2-hydroxy-3-methoxy-phenyl)-me...) Show SMILES COc1cccc(\C=C2\Oc3c(ccc(O)c3O)C2=O)c1O Show InChI InChI=1S/C16H12O6/c1-21-11-4-2-3-8(13(11)18)7-12-14(19)9-5-6-10(17)15(20)16(9)22-12/h2-7,17-18,20H,1H3/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)	BDBM50123090 (6,7-Dihydroxy-2-[1-[2-hydroxy-4-(4-hydroxy-butoxy)...) Show SMILES OCCCCOc1ccc(\C=C2\Oc3c(ccc(O)c3O)C2=O)c(O)c1 Show InChI InChI=1S/C19H18O7/c20-7-1-2-8-25-12-4-3-11(15(22)10-12)9-16-17(23)13-5-6-14(21)18(24)19(13)26-16/h3-6,9-10,20-22,24H,1-2,7-8H2/b16-9+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	860	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)	BDBM50123104 (2-[1-(4-Benzyloxy-2-hydroxy-phenyl)-meth-(E)-ylide...) Show SMILES Oc1ccc2C(=O)\C(Oc2c1O)=C/c1ccc(OCc2ccccc2)cc1O Show InChI InChI=1S/C22H16O6/c23-17-9-8-16-20(25)19(28-22(16)21(17)26)10-14-6-7-15(11-18(14)24)27-12-13-4-2-1-3-5-13/h1-11,23-24,26H,12H2/b19-10+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.00E+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)	BDBM50123108 (6,7-Dihydroxy-2-[1-(2-hydroxy-4-isopropoxy-phenyl)...) Show SMILES CC(C)Oc1ccc(\C=C2\Oc3c(ccc(O)c3O)C2=O)c(O)c1 Show InChI InChI=1S/C18H16O6/c1-9(2)23-11-4-3-10(14(20)8-11)7-15-16(21)12-5-6-13(19)17(22)18(12)24-15/h3-9,19-20,22H,1-2H3/b15-7+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.00E+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)	BDBM50123085 (4-{4-[6,7-Dihydroxy-3-oxo-3H-benzofuran-(2E)-ylide...) Show SMILES OC(=O)CCCOc1ccc(\C=C2\Oc3c(ccc(O)c3O)C2=O)c(O)c1 Show InChI InChI=1S/C19H16O8/c20-13-6-5-12-17(24)15(27-19(12)18(13)25)8-10-3-4-11(9-14(10)21)26-7-1-2-16(22)23/h3-6,8-9,20-21,25H,1-2,7H2,(H,22,23)/b15-8+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.10E+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)	BDBM50123111 (4-{4-[6,7-Dihydroxy-3-oxo-3H-benzofuran-(2E)-ylide...) Show SMILES Oc1ccc2C(=O)\C(Oc2c1O)=C/c1ccc(OCCCC#N)cc1O Show InChI InChI=1S/C19H15NO6/c20-7-1-2-8-25-12-4-3-11(15(22)10-12)9-16-17(23)13-5-6-14(21)18(24)19(13)26-16/h3-6,9-10,21-22,24H,1-2,8H2/b16-9+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.10E+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)	BDBM50123124 (2-[1-(4-Butoxy-phenyl)-meth-(E)-ylidene]-6,7-dihyd...) Show SMILES CCCCOc1ccc(\C=C2\Oc3c(ccc(O)c3O)C2=O)cc1 Show InChI InChI=1S/C19H18O5/c1-2-3-10-23-13-6-4-12(5-7-13)11-16-17(21)14-8-9-15(20)18(22)19(14)24-16/h4-9,11,20,22H,2-3,10H2,1H3/b16-11+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.50E+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)	BDBM50123121 (6,7-Dihydroxy-2-[1-[2-hydroxy-4-(6-hydroxy-hexylox...) Show SMILES OCCCCCCOc1ccc(\C=C2\Oc3c(ccc(O)c3O)C2=O)c(O)c1 Show InChI InChI=1S/C21H22O7/c22-9-3-1-2-4-10-27-14-6-5-13(17(24)12-14)11-18-19(25)15-7-8-16(23)20(26)21(15)28-18/h5-8,11-12,22-24,26H,1-4,9-10H2/b18-11+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.60E+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)	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)	BDBM50123098 (CHEMBL134581 | {2-[6,7-Dihydroxy-3-oxo-3H-benzofur...) Show SMILES OC(=O)COc1ccccc1\C=C1\Oc2c(ccc(O)c2O)C1=O Show InChI InChI=1S/C17H12O7/c18-11-6-5-10-15(21)13(24-17(10)16(11)22)7-9-3-1-2-4-12(9)23-8-14(19)20/h1-7,18,22H,8H2,(H,19,20)/b13-7+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.80E+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)	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)	BDBM50123109 (6,7-Dihydroxy-2-[1-[2-hydroxy-4-(3-hydroxy-propoxy...) Show SMILES OCCCOc1ccc(\C=C2\Oc3c(ccc(O)c3O)C2=O)c(O)c1 Show InChI InChI=1S/C18H16O7/c19-6-1-7-24-11-3-2-10(14(21)9-11)8-15-16(22)12-4-5-13(20)17(23)18(12)25-15/h2-5,8-9,19-21,23H,1,6-7H2/b15-8+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	2.50E+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)	BDBM50123116 (CHEMBL135330 | {4-[6,7-Dihydroxy-3-oxo-3H-benzofur...) Show SMILES OC(=O)COc1ccc(\C=C2\Oc3c(ccc(O)c3O)C2=O)c(O)c1 Show InChI InChI=1S/C17H12O8/c18-11-4-3-10-15(22)13(25-17(10)16(11)23)5-8-1-2-9(6-12(8)19)24-7-14(20)21/h1-6,18-19,23H,7H2,(H,20,21)/b13-5+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	2.60E+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)	BDBM50123113 (2-[1-{4-[Ethyl-(2-hydroxy-ethyl)-amino]-2-methyl-p...) Show SMILES CCN(CCO)c1ccc(\C=C2\Oc3c(ccc(O)c3O)C2=O)c(C)c1 Show InChI InChI=1S/C20H21NO5/c1-3-21(8-9-22)14-5-4-13(12(2)10-14)11-17-18(24)15-6-7-16(23)19(25)20(15)26-17/h4-7,10-11,22-23,25H,3,8-9H2,1-2H3/b17-11+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	3.40E+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
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50463653 (CHEMBL4241707) Show SMILES COc1cc(OC)cc(c1)C(=O)N[C@H]1CC[C@@H](CC1)Nc1nc(C)cc(n1)N(C)C |r,wU:13.13,wD:16.20,(83.25,-23.35,;83.25,-21.81,;81.92,-21.03,;81.92,-19.49,;80.58,-18.72,;80.58,-17.18,;81.91,-16.41,;79.25,-19.49,;79.25,-21.02,;80.58,-21.8,;77.91,-21.79,;77.91,-23.33,;76.58,-21.01,;75.25,-21.78,;75.24,-23.32,;73.92,-24.09,;72.59,-23.32,;72.58,-21.78,;73.92,-21.01,;71.26,-24.08,;69.92,-23.32,;68.58,-24.09,;67.25,-23.32,;65.91,-24.09,;67.25,-21.78,;68.58,-21,;69.92,-21.77,;68.58,-19.46,;67.24,-18.7,;69.91,-18.69,)| Show InChI InChI=1S/C22H31N5O3/c1-14-10-20(27(2)3)26-22(23-14)25-17-8-6-16(7-9-17)24-21(28)15-11-18(29-4)13-19(12-15)30-5/h10-13,16-17H,6-9H2,1-5H3,(H,24,28)(H,23,25,26)/t16-,17-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.98E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Dundee Curated by ChEMBL					Assay Description Inhibition of human ERG				Bioorg Med Chem Lett 28: 3025-3030 (2018) Article DOI: 10.1016/j.bmcl.2018.08.005 BindingDB Entry DOI: 10.7270/Q2WH2SNN
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] A (Homo sapiens (Human))	BDBM50542902 (CHEMBL4645906) Show SMILES CC(NC(=O)c1ncc2ccccc2c1O)c1ccc(F)cc1 Show InChI InChI=1S/C18H15FN2O2/c1-11(12-6-8-14(19)9-7-12)21-18(23)16-17(22)15-5-3-2-4-13(15)10-20-16/h2-11,22H,1H3,(H,21,23)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.98E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Dundee Curated by ChEMBL					Assay Description Inhibition of MAOA (unknown origin)				J Med Chem 63: 9523-9539 (2020) Article DOI: 10.1021/acs.jmedchem.0c00705 BindingDB Entry DOI: 10.7270/Q2PK0KQ4
					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)	BDBM50123123 (2-[1-(4-Diethylamino-2-hydroxy-phenyl)-meth-(E)-yl...) Show SMILES CCN(CC)c1ccc(\C=C2\Oc3c(ccc(O)c3O)C2=O)c(O)c1 Show InChI InChI=1S/C19H19NO5/c1-3-20(4-2)12-6-5-11(15(22)10-12)9-16-17(23)13-7-8-14(21)18(24)19(13)25-16/h5-10,21-22,24H,3-4H2,1-2H3/b16-9+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	5.00E+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
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50463654 (CHEMBL4241692) Show SMILES COc1cc(Nc2nc(C)cc(n2)N(C)C)ccc1F Show InChI InChI=1S/C14H17FN4O/c1-9-7-13(19(2)3)18-14(16-9)17-10-5-6-11(15)12(8-10)20-4/h5-8H,1-4H3,(H,16,17,18)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.01E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Dundee Curated by ChEMBL					Assay Description Inhibition of human ERG				Bioorg Med Chem Lett 28: 3025-3030 (2018) Article DOI: 10.1016/j.bmcl.2018.08.005 BindingDB Entry DOI: 10.7270/Q2WH2SNN
					More data for this Ligand-Target Pair
Chorismate synthase (Streptococcus pneumoniae)	BDBM50123112 (6,7-Dihydroxy-2-[1-(4-imidazol-1-yl-phenyl)-meth-(...) Show SMILES Oc1ccc2C(=O)\C(Oc2c1O)=C/c1ccc(cc1)-n1ccnc1 Show InChI InChI=1S/C18H12N2O4/c21-14-6-5-13-16(22)15(24-18(13)17(14)23)9-11-1-3-12(4-2-11)20-8-7-19-10-20/h1-10,21,23H/b15-9+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	5.10E+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)	BDBM50123115 (6,7-Dihydroxy-2-[1-(4-pyrrolidin-1-yl-phenyl)-meth...) Show SMILES Oc1ccc2C(=O)\C(Oc2c1O)=C/c1ccc(cc1)N1CCCC1 Show InChI InChI=1S/C19H17NO4/c21-15-8-7-14-17(22)16(24-19(14)18(15)23)11-12-3-5-13(6-4-12)20-9-1-2-10-20/h3-8,11,21,23H,1-2,9-10H2/b16-11+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	5.50E+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)	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
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50517286 (CHEMBL4516798) Show SMILES COc1ccccc1-c1n[nH]c2nc(N[C@H]3CC[C@@H](CC3)NS(=O)(=O)CCC(F)(F)F)nc(OC)c12 |r,wU:15.15,wD:18.22,(27.63,-17.54,;29.14,-17.85,;30.16,-16.7,;29.67,-15.24,;30.7,-14.08,;32.21,-14.4,;32.69,-15.86,;31.66,-17.01,;32.15,-18.46,;31.24,-19.72,;32.16,-20.97,;33.63,-20.48,;34.96,-21.25,;36.3,-20.48,;37.63,-21.25,;38.96,-20.48,;38.95,-18.94,;40.29,-18.17,;41.62,-18.95,;41.62,-20.49,;40.29,-21.25,;42.96,-18.18,;44.29,-18.95,;45.05,-20.28,;43.51,-20.27,;45.63,-18.18,;46.96,-18.96,;48.29,-18.19,;49.51,-17.49,;49.8,-18.76,;48.56,-16.6,;36.29,-18.93,;34.96,-18.17,;34.95,-16.63,;36.29,-15.86,;33.62,-18.94,)| Show InChI InChI=1S/C22H27F3N6O4S/c1-34-16-6-4-3-5-15(16)18-17-19(30-29-18)27-21(28-20(17)35-2)26-13-7-9-14(10-8-13)31-36(32,33)12-11-22(23,24)25/h3-6,13-14,31H,7-12H2,1-2H3,(H2,26,27,28,29,30)/t13-,14-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	6.31E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Dundee Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 20 mins followed by substrate addition and measured afte...				J Med Chem 62: 1180-1202 (2019) Article DOI: 10.1021/acs.jmedchem.8b01218 BindingDB Entry DOI: 10.7270/Q2ZC867R
					More data for this Ligand-Target Pair
Chorismate synthase (Streptococcus pneumoniae)	BDBM50123125 (6,7-Dihydroxy-2-[1-(4-trifluoromethyl-phenyl)-meth...) Show SMILES Oc1ccc2C(=O)\C(Oc2c1O)=C/c1ccc(cc1)C(F)(F)F Show InChI InChI=1S/C16H9F3O4/c17-16(18,19)9-3-1-8(2-4-9)7-12-13(21)10-5-6-11(20)14(22)15(10)23-12/h1-7,20,22H/b12-7+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	7.00E+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)	BDBM50123114 (2-[1-(4-Diethylamino-phenyl)-meth-(E)-ylidene]-6,7...) Show SMILES CCN(CC)c1ccc(\C=C2\Oc3c(ccc(O)c3O)C2=O)cc1 Show InChI InChI=1S/C19H19NO4/c1-3-20(4-2)13-7-5-12(6-8-13)11-16-17(22)14-9-10-15(21)18(23)19(14)24-16/h5-11,21,23H,3-4H2,1-2H3/b16-11+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	8.50E+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
Sterol 14-alpha demethylase (Trypanosoma cruzi)	BDBM50463655 (CHEMBL546608 | TCMDC-124726) Show SMILES COc1cc(OC)cc(c1)C(=O)Nc1ccc(Nc2nc(C)cc(n2)N(C)C)cc1 Show InChI InChI=1S/C22H25N5O3/c1-14-10-20(27(2)3)26-22(23-14)25-17-8-6-16(7-9-17)24-21(28)15-11-18(29-4)13-19(12-15)30-5/h6-13H,1-5H3,(H,24,28)(H,23,25,26)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	<1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Dundee Curated by ChEMBL					Assay Description Inhibition of Trypanosoma cruzi CYP51				Bioorg Med Chem Lett 28: 3025-3030 (2018) Article DOI: 10.1016/j.bmcl.2018.08.005 BindingDB Entry DOI: 10.7270/Q2WH2SNN
					More data for this Ligand-Target Pair
Chorismate synthase (Streptococcus pneumoniae)	BDBM50123110 (CHEMBL434823 | {4-[6,7-Dihydroxy-3-oxo-3H-benzofur...) Show SMILES CCOC(=O)COc1ccc(\C=C2\Oc3c(ccc(O)c3O)C2=O)c(O)c1 Show InChI InChI=1S/C19H16O8/c1-2-25-16(22)9-26-11-4-3-10(14(21)8-11)7-15-17(23)12-5-6-13(20)18(24)19(12)27-15/h3-8,20-21,24H,2,9H2,1H3/b15-7+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.03E+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)	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

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