BDBM50199482 CHEMBL3963596

SMILES: [O-][N+](=O)c1ccc(cc1)C(=O)NCCNCCSc1ccccc1

InChI Key: InChIKey=PDQAYBDQEZJIDP-UHFFFAOYSA-N

Data: 1 KI  1 IC50  1 Kd

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50199482   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
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 UniProtKB/TrEMBL 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)	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 UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	7.20	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
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 UniProtKB/TrEMBL 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