Compile Data Set for Download or QSAR

Found 27 hits Enz. Inhib. hit(s) with all data for entry = 50047979   

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
Shiga toxin subunit A (Shigella dysenteriae)	BDBM50199616 (CHEMBL3933587) Show SMILES Fc1ccccc1-c1cc(=O)c2ccccc2[nH]1 Show InChI InChI=1S/C15H10FNO/c16-12-7-3-1-5-10(12)14-9-15(18)11-6-2-4-8-13(11)17-14/h1-9H,(H,17,18)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.21E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of Shigella dysenteriae type 1 Shiga toxin A subunit assessed as change in transition temperature by SYPRO orange dye based fluorescence-b...				J Med Chem 59: 10763-10773 (2016) Article DOI: 10.1021/acs.jmedchem.6b01517 BindingDB Entry DOI: 10.7270/Q2571DZG
					More data for this Ligand-Target Pair
Shiga toxin subunit A (Shigella dysenteriae)	BDBM50199475 (CHEMBL3939786) Show SMILES CC(=O)c1ccccc1NC(=O)c1ccc(F)cc1 Show InChI InChI=1S/C15H12FNO2/c1-10(18)13-4-2-3-5-14(13)17-15(19)11-6-8-12(16)9-7-11/h2-9H,1H3,(H,17,19)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.36E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of Shigella dysenteriae type 1 Shiga toxin A subunit assessed as change in transition temperature by SYPRO orange dye based fluorescence-b...				J Med Chem 59: 10763-10773 (2016) Article DOI: 10.1021/acs.jmedchem.6b01517 BindingDB Entry DOI: 10.7270/Q2571DZG
					More data for this Ligand-Target Pair
Shiga toxin subunit A (Shigella dysenteriae)	BDBM50199485 (CHEMBL2375419) Show SMILES Oc1ccccc1C(=O)\C=C\c1ccccc1F Show InChI InChI=1S/C15H11FO2/c16-13-7-3-1-5-11(13)9-10-15(18)12-6-2-4-8-14(12)17/h1-10,17H/b10-9+	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4.10E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of Shigella dysenteriae type 1 Shiga toxin A subunit assessed as change in transition temperature by SYPRO orange dye based fluorescence-b...				J Med Chem 59: 10763-10773 (2016) Article DOI: 10.1021/acs.jmedchem.6b01517 BindingDB Entry DOI: 10.7270/Q2571DZG
					More data for this Ligand-Target Pair
Shiga toxin subunit A (Shigella dysenteriae)	BDBM50199478 (CHEMBL3917910) Show SMILES CC(=O)c1ccccc1NC(=O)c1ccc(cc1)[N+]([O-])=O Show InChI InChI=1S/C15H12N2O4/c1-10(18)13-4-2-3-5-14(13)16-15(19)11-6-8-12(9-7-11)17(20)21/h2-9H,1H3,(H,16,19)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of Shigella dysenteriae type 1 Shiga toxin A subunit assessed as change in transition temperature by SYPRO orange dye based fluorescence-b...				J Med Chem 59: 10763-10773 (2016) Article DOI: 10.1021/acs.jmedchem.6b01517 BindingDB Entry DOI: 10.7270/Q2571DZG
					More data for this Ligand-Target Pair
Shiga toxin subunit A (Shigella dysenteriae)	BDBM50199614 (CHEMBL1253710) Show SMILES Oc1ccccc1C(=O)\C=C\c1cccs1 Show InChI InChI=1S/C13H10O2S/c14-12-6-2-1-5-11(12)13(15)8-7-10-4-3-9-16-10/h1-9,14H/b8-7+	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	5.96E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of Shigella dysenteriae type 1 Shiga toxin A subunit assessed as change in transition temperature by SYPRO orange dye based fluorescence-b...				J Med Chem 59: 10763-10773 (2016) Article DOI: 10.1021/acs.jmedchem.6b01517 BindingDB Entry DOI: 10.7270/Q2571DZG
					More data for this Ligand-Target Pair
Shiga toxin subunit A (Shigella dysenteriae)	BDBM50199481 (CHEMBL3935227) Show SMILES CC(=O)c1ccccc1NC(=O)\C=C/c1ccccc1 Show InChI InChI=1S/C17H15NO2/c1-13(19)15-9-5-6-10-16(15)18-17(20)12-11-14-7-3-2-4-8-14/h2-12H,1H3,(H,18,20)/b12-11-	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	6.69E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of Shigella dysenteriae type 1 Shiga toxin A subunit assessed as change in transition temperature by SYPRO orange dye based fluorescence-b...				J Med Chem 59: 10763-10773 (2016) Article DOI: 10.1021/acs.jmedchem.6b01517 BindingDB Entry DOI: 10.7270/Q2571DZG
					More data for this Ligand-Target Pair
Shiga toxin subunit A (Shigella dysenteriae)	BDBM50199477 (CHEMBL3964948) Show SMILES O=C(Oc1c(oc2ccccc2c1=O)-c1ccccc1)\C=C\c1ccccc1 Show InChI InChI=1S/C24H16O4/c25-21(16-15-17-9-3-1-4-10-17)28-24-22(26)19-13-7-8-14-20(19)27-23(24)18-11-5-2-6-12-18/h1-16H/b16-15+	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	8.78E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of Shigella dysenteriae type 1 Shiga toxin A subunit assessed as change in transition temperature by SYPRO orange dye based fluorescence-b...				J Med Chem 59: 10763-10773 (2016) Article DOI: 10.1021/acs.jmedchem.6b01517 BindingDB Entry DOI: 10.7270/Q2571DZG
					More data for this Ligand-Target Pair
Shiga toxin subunit A (Shigella dysenteriae)	BDBM76395 ((E)-1-(2-hydroxyphenyl)-3-(4-methoxyphenyl)-2-prop...) Show SMILES COc1ccc(\C=C\C(=O)c2ccccc2O)cc1 Show InChI InChI=1S/C16H14O3/c1-19-13-9-6-12(7-10-13)8-11-16(18)14-4-2-3-5-15(14)17/h2-11,17H,1H3/b11-8+	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	9.93E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of Shigella dysenteriae type 1 Shiga toxin A subunit assessed as change in transition temperature by SYPRO orange dye based fluorescence-b...				J Med Chem 59: 10763-10773 (2016) Article DOI: 10.1021/acs.jmedchem.6b01517 BindingDB Entry DOI: 10.7270/Q2571DZG
					More data for this Ligand-Target Pair
Shiga toxin subunit A (Shigella dysenteriae)	BDBM50199615 (CHEMBL227423) Show SMILES Oc1ccccc1\C=C\C(=O)c1ccc(Cl)cc1 Show InChI InChI=1S/C15H11ClO2/c16-13-8-5-12(6-9-13)15(18)10-7-11-3-1-2-4-14(11)17/h1-10,17H/b10-7+	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	1.09E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of Shigella dysenteriae type 1 Shiga toxin A subunit assessed as change in transition temperature by SYPRO orange dye based fluorescence-b...				J Med Chem 59: 10763-10773 (2016) Article DOI: 10.1021/acs.jmedchem.6b01517 BindingDB Entry DOI: 10.7270/Q2571DZG
					More data for this Ligand-Target Pair
Shiga toxin subunit A (Shigella dysenteriae)	BDBM50199510 (CHEMBL3952356) Show SMILES Cc1ccsc1-c1cc(=O)c2ccccc2[nH]1 Show InChI InChI=1S/C14H11NOS/c1-9-6-7-17-14(9)12-8-13(16)10-4-2-3-5-11(10)15-12/h2-8H,1H3,(H,15,16)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	1.33E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of Shigella dysenteriae type 1 Shiga toxin A subunit assessed as change in transition temperature by SYPRO orange dye based fluorescence-b...				J Med Chem 59: 10763-10773 (2016) Article DOI: 10.1021/acs.jmedchem.6b01517 BindingDB Entry DOI: 10.7270/Q2571DZG
					More data for this Ligand-Target Pair
Shiga toxin subunit A (Shigella dysenteriae)	BDBM50429775 (CHEMBL2336353 | N-(2-Hydroxyphenyl)Cinnamamide) Show SMILES Oc1ccccc1NC(=O)\C=C\c1ccccc1 Show InChI InChI=1S/C15H13NO2/c17-14-9-5-4-8-13(14)16-15(18)11-10-12-6-2-1-3-7-12/h1-11,17H,(H,16,18)/b11-10+	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	1.87E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of Shigella dysenteriae type 1 Shiga toxin A subunit assessed as change in transition temperature by SYPRO orange dye based fluorescence-b...				J Med Chem 59: 10763-10773 (2016) Article DOI: 10.1021/acs.jmedchem.6b01517 BindingDB Entry DOI: 10.7270/Q2571DZG
					More data for this Ligand-Target Pair
Shiga toxin subunit A (Shigella dysenteriae)	BDBM50199479 (CHEMBL3889898) Show SMILES O=C(NCCNCCSc1ccccc1)C1CCCCC1 Show InChI InChI=1S/C17H26N2OS/c20-17(15-7-3-1-4-8-15)19-12-11-18-13-14-21-16-9-5-2-6-10-16/h2,5-6,9-10,15,18H,1,3-4,7-8,11-14H2,(H,19,20)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.45E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of Shigella dysenteriae type 1 Shiga toxin A subunit assessed as change in transition temperature by SYPRO orange dye based fluorescence-b...				J Med Chem 59: 10763-10773 (2016) Article DOI: 10.1021/acs.jmedchem.6b01517 BindingDB Entry DOI: 10.7270/Q2571DZG
					More data for this Ligand-Target Pair
Shiga toxin subunit A (Shigella dysenteriae)	BDBM50199612 (CHEMBL3934770) Show SMILES OCCNC(=O)\C=C/c1ccccc1 Show InChI InChI=1S/C11H13NO2/c13-9-8-12-11(14)7-6-10-4-2-1-3-5-10/h1-7,13H,8-9H2,(H,12,14)/b7-6-	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	3.71E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of Shigella dysenteriae type 1 Shiga toxin A subunit assessed as change in transition temperature by SYPRO orange dye based fluorescence-b...				J Med Chem 59: 10763-10773 (2016) Article DOI: 10.1021/acs.jmedchem.6b01517 BindingDB Entry DOI: 10.7270/Q2571DZG
					More data for this Ligand-Target Pair
Shiga toxin subunit A (Shigella dysenteriae)	BDBM50199476 (CHEMBL590801) Show SMILES Oc1cc(\C=C\c2ccccc2)nc2ccccc12 Show InChI InChI=1S/C17H13NO/c19-17-12-14(11-10-13-6-2-1-3-7-13)18-16-9-5-4-8-15(16)17/h1-12H,(H,18,19)/b11-10+	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4.20E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of Shigella dysenteriae type 1 Shiga toxin A subunit assessed as change in transition temperature by SYPRO orange dye based fluorescence-b...				J Med Chem 59: 10763-10773 (2016) Article DOI: 10.1021/acs.jmedchem.6b01517 BindingDB Entry DOI: 10.7270/Q2571DZG
					More data for this Ligand-Target Pair
Shiga toxin subunit A (Shigella dysenteriae)	BDBM50199482 (CHEMBL3963596) Show SMILES [O-][N+](=O)c1ccc(cc1)C(=O)NCCNCCSc1ccccc1 Show InChI InChI=1S/C17H19N3O3S/c21-17(14-6-8-15(9-7-14)20(22)23)19-11-10-18-12-13-24-16-4-2-1-3-5-16/h1-9,18H,10-13H2,(H,19,21)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4.25E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of Shigella dysenteriae type 1 Shiga toxin A subunit assessed as change in transition temperature by SYPRO orange dye based fluorescence-b...				J Med Chem 59: 10763-10773 (2016) Article DOI: 10.1021/acs.jmedchem.6b01517 BindingDB Entry DOI: 10.7270/Q2571DZG
					More data for this Ligand-Target Pair
Shiga toxin subunit A (Shigella dysenteriae)	BDBM50199613 (CHEMBL3955063) Show SMILES CCCCSCCNCCNP(=S)(OCC)OCC Show InChI InChI=1S/C12H29N2O2PS2/c1-4-7-11-19-12-10-13-8-9-14-17(18,15-5-2)16-6-3/h13H,4-12H2,1-3H3,(H,14,18)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	5.38E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of Shigella dysenteriae type 1 Shiga toxin A subunit assessed as change in transition temperature by SYPRO orange dye based fluorescence-b...				J Med Chem 59: 10763-10773 (2016) Article DOI: 10.1021/acs.jmedchem.6b01517 BindingDB Entry DOI: 10.7270/Q2571DZG
					More data for this Ligand-Target Pair
Shiga toxin subunit A (Shigella dysenteriae)	BDBM50199483 (CHEMBL3895016) Show SMILES C(CSc1ccccc1)NCCN1CCCC1 Show InChI InChI=1S/C14H22N2S/c1-2-6-14(7-3-1)17-13-9-15-8-12-16-10-4-5-11-16/h1-3,6-7,15H,4-5,8-13H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	7.38E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of Shigella dysenteriae type 1 Shiga toxin A subunit assessed as change in transition temperature by SYPRO orange dye based fluorescence-b...				J Med Chem 59: 10763-10773 (2016) Article DOI: 10.1021/acs.jmedchem.6b01517 BindingDB Entry DOI: 10.7270/Q2571DZG
					More data for this Ligand-Target Pair
Shiga toxin subunit A (Shigella dysenteriae)	BDBM50199513 (CHEMBL3942549) Show SMILES CCCSCCNCCNC(=O)c1ccc(Cl)cc1 Show InChI InChI=1S/C14H21ClN2OS/c1-2-10-19-11-9-16-7-8-17-14(18)12-3-5-13(15)6-4-12/h3-6,16H,2,7-11H2,1H3,(H,17,18)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	9.39E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of Shigella dysenteriae type 1 Shiga toxin A subunit assessed as change in transition temperature by SYPRO orange dye based fluorescence-b...				J Med Chem 59: 10763-10773 (2016) Article DOI: 10.1021/acs.jmedchem.6b01517 BindingDB Entry DOI: 10.7270/Q2571DZG
					More data for this Ligand-Target Pair
Shiga toxin subunit A (Shigella dysenteriae)	BDBM50199484 (CHEMBL3924676) Show SMILES CCCSCCNCCNC(=O)\C=C\c1ccccc1 Show InChI InChI=1S/C16H24N2OS/c1-2-13-20-14-12-17-10-11-18-16(19)9-8-15-6-4-3-5-7-15/h3-9,17H,2,10-14H2,1H3,(H,18,19)/b9-8+	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.89E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of Shigella dysenteriae type 1 Shiga toxin A subunit assessed as change in transition temperature by SYPRO orange dye based fluorescence-b...				J Med Chem 59: 10763-10773 (2016) Article DOI: 10.1021/acs.jmedchem.6b01517 BindingDB Entry DOI: 10.7270/Q2571DZG
					More data for this Ligand-Target Pair
Shiga toxin subunit A (Shigella dysenteriae)	BDBM50199480 (CHEMBL250859) Show SMILES CC(=O)c1ccccc1NC(=O)c1ccccc1F Show InChI InChI=1S/C15H12FNO2/c1-10(18)11-6-3-5-9-14(11)17-15(19)12-7-2-4-8-13(12)16/h2-9H,1H3,(H,17,19)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4.40E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of Shigella dysenteriae type 1 Shiga toxin A subunit assessed as change in transition temperature by SYPRO orange dye based fluorescence-b...				J Med Chem 59: 10763-10773 (2016) Article DOI: 10.1021/acs.jmedchem.6b01517 BindingDB Entry DOI: 10.7270/Q2571DZG
					More data for this Ligand-Target Pair
Shiga toxin subunit A (Shigella dysenteriae)	BDBM50199481 (CHEMBL3935227) Show SMILES CC(=O)c1ccccc1NC(=O)\C=C/c1ccccc1 Show InChI InChI=1S/C17H15NO2/c1-13(19)15-9-5-6-10-16(15)18-17(20)12-11-14-7-3-2-4-8-14/h2-12H,1H3,(H,18,20)/b12-11-	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.63E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of Shigella dysenteriae type 1 Shiga toxin A subunit in African green monkey Vero cells assessed as inhibition of Stx-induced cytotoxicity...				J Med Chem 59: 10763-10773 (2016) Article DOI: 10.1021/acs.jmedchem.6b01517 BindingDB Entry DOI: 10.7270/Q2571DZG
					More data for this Ligand-Target Pair
Shiga toxin subunit A (Shigella dysenteriae)	BDBM50199480 (CHEMBL250859) Show SMILES CC(=O)c1ccccc1NC(=O)c1ccccc1F Show InChI InChI=1S/C15H12FNO2/c1-10(18)11-6-3-5-9-14(11)17-15(19)12-7-2-4-8-13(12)16/h2-9H,1H3,(H,17,19)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.70E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of Shigella dysenteriae type 1 Shiga toxin A subunit in African green monkey Vero cells assessed as inhibition of Stx-induced cytotoxicity...				J Med Chem 59: 10763-10773 (2016) Article DOI: 10.1021/acs.jmedchem.6b01517 BindingDB Entry DOI: 10.7270/Q2571DZG
					More data for this Ligand-Target Pair
Shiga toxin subunit A (Shigella dysenteriae)	BDBM50199482 (CHEMBL3963596) Show SMILES [O-][N+](=O)c1ccc(cc1)C(=O)NCCNCCSc1ccccc1 Show InChI InChI=1S/C17H19N3O3S/c21-17(14-6-8-15(9-7-14)20(22)23)19-11-10-18-12-13-24-16-4-2-1-3-5-16/h1-9,18H,10-13H2,(H,19,21)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.96E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of Shigella dysenteriae type 1 Shiga toxin A subunit in African green monkey Vero cells assessed as inhibition of Stx-induced cytotoxicity...				J Med Chem 59: 10763-10773 (2016) Article DOI: 10.1021/acs.jmedchem.6b01517 BindingDB Entry DOI: 10.7270/Q2571DZG
					More data for this Ligand-Target Pair
Shiga toxin subunit A (Shigella dysenteriae)	BDBM50199484 (CHEMBL3924676) Show SMILES CCCSCCNCCNC(=O)\C=C\c1ccccc1 Show InChI InChI=1S/C16H24N2OS/c1-2-13-20-14-12-17-10-11-18-16(19)9-8-15-6-4-3-5-7-15/h3-9,17H,2,10-14H2,1H3,(H,18,19)/b9-8+	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of Shigella dysenteriae type 1 Shiga toxin A subunit in African green monkey Vero cells assessed as inhibition of Stx-induced cytotoxicity...				J Med Chem 59: 10763-10773 (2016) Article DOI: 10.1021/acs.jmedchem.6b01517 BindingDB Entry DOI: 10.7270/Q2571DZG
					More data for this Ligand-Target Pair
Shiga toxin subunit A (Shigella dysenteriae)	BDBM50200094 (2-amino-1,9-dihydro-6H-purin-6-one | CHEMBL219568 ...) Show SMILES Nc1nc2nc[nH]c2c(=O)[nH]1 Show InChI InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.15E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of Shigella dysenteriae type 1 Shiga toxin A subunit in African green monkey Vero cells assessed as inhibition of Stx-induced cytotoxicity...				J Med Chem 59: 10763-10773 (2016) Article DOI: 10.1021/acs.jmedchem.6b01517 BindingDB Entry DOI: 10.7270/Q2571DZG
					More data for this Ligand-Target Pair
Shiga toxin subunit A (Shigella dysenteriae)	BDBM50140241 (Allopurinol | Aloral | Aluline 100 | Aluline 300 |...) Show SMILES O=c1[nH]cnc2[nH]ncc12 Show InChI InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.39E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of Shigella dysenteriae type 1 Shiga toxin A subunit in African green monkey Vero cells assessed as inhibition of Stx-induced cytotoxicity...				J Med Chem 59: 10763-10773 (2016) Article DOI: 10.1021/acs.jmedchem.6b01517 BindingDB Entry DOI: 10.7270/Q2571DZG
					More data for this Ligand-Target Pair
Shiga toxin subunit A (Shigella dysenteriae)	BDBM50199482 (CHEMBL3963596) Show SMILES [O-][N+](=O)c1ccc(cc1)C(=O)NCCNCCSc1ccccc1 Show InChI InChI=1S/C17H19N3O3S/c21-17(14-6-8-15(9-7-14)20(22)23)19-11-10-18-12-13-24-16-4-2-1-3-5-16/h1-9,18H,10-13H2,(H,19,21)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	716	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Binding affinity to recombinant Shigella dysenteriae type 1 Shiga toxin A subunit by SPR method				J Med Chem 59: 10763-10773 (2016) Article DOI: 10.1021/acs.jmedchem.6b01517 BindingDB Entry DOI: 10.7270/Q2571DZG
					More data for this Ligand-Target Pair