BDBM50030314 CHEMBL3343825

SMILES: COC(=O)Oc1c(cc2oc(=O)sc2c1[N+]([O-])=O)[N+]([O-])=O

InChI Key: InChIKey=BXVKBNPNUFOKOS-UHFFFAOYSA-N

Data: 2 KI  3 IC50

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 5 hits for monomerid = 50030314   

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
Salicylate synthetase, Irp9 (Yersinia enterocolitica)	BDBM50030314 (CHEMBL3343825) Show SMILES COC(=O)Oc1c(cc2oc(=O)sc2c1[N+]([O-])=O)[N+]([O-])=O Show InChI InChI=1S/C9H4N2O9S/c1-18-8(12)20-6-3(10(14)15)2-4-7(5(6)11(16)17)21-9(13)19-4/h2H,1H3	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Kansas Curated by ChEMBL					Assay Description Competitive inhibition of Yersinia enterocolitica Irp9 using chorismate as substrate				Bioorg Med Chem 22: 5961-9 (2014) Article DOI: 10.1016/j.bmc.2014.09.010 BindingDB Entry DOI: 10.7270/Q2PC340D
					More data for this Ligand-Target Pair
P-protein (Escherichia coli (strain K12))	BDBM50030314 (CHEMBL3343825) Show SMILES COC(=O)Oc1c(cc2oc(=O)sc2c1[N+]([O-])=O)[N+]([O-])=O Show InChI InChI=1S/C9H4N2O9S/c1-18-8(12)20-6-3(10(14)15)2-4-7(5(6)11(16)17)21-9(13)19-4/h2H,1H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Kansas Curated by ChEMBL					Assay Description Competitive inhibition of Escherichia coli K-12 EcCM expressed in Escherichia coli BL21 Star (DE3) pLysS using chorismate as substrate				Bioorg Med Chem 22: 5961-9 (2014) Article DOI: 10.1016/j.bmc.2014.09.010 BindingDB Entry DOI: 10.7270/Q2PC340D
					More data for this Ligand-Target Pair
P-protein (Escherichia coli (strain K12))	BDBM50030314 (CHEMBL3343825) Show SMILES COC(=O)Oc1c(cc2oc(=O)sc2c1[N+]([O-])=O)[N+]([O-])=O Show InChI InChI=1S/C9H4N2O9S/c1-18-8(12)20-6-3(10(14)15)2-4-7(5(6)11(16)17)21-9(13)19-4/h2H,1H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.20E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Kansas Curated by ChEMBL					Assay Description Inhibition of Escherichia coli K-12 EcCM expressed in Escherichia coli BL21 Star (DE3) pLysS using chorismate as substrate assessed as disappearance ...				Bioorg Med Chem 22: 5961-9 (2014) Article DOI: 10.1016/j.bmc.2014.09.010 BindingDB Entry DOI: 10.7270/Q2PC340D
					More data for this Ligand-Target Pair
Salicylate synthetase, Irp9 (Yersinia enterocolitica)	BDBM50030314 (CHEMBL3343825) Show SMILES COC(=O)Oc1c(cc2oc(=O)sc2c1[N+]([O-])=O)[N+]([O-])=O Show InChI InChI=1S/C9H4N2O9S/c1-18-8(12)20-6-3(10(14)15)2-4-7(5(6)11(16)17)21-9(13)19-4/h2H,1H3	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Kansas Curated by ChEMBL					Assay Description Inhibition of Yersinia enterocolitica Irp9 using chorismate as substrate assessed as salicylate production by fluorescence spectrometry				Bioorg Med Chem 22: 5961-9 (2014) Article DOI: 10.1016/j.bmc.2014.09.010 BindingDB Entry DOI: 10.7270/Q2PC340D
					More data for this Ligand-Target Pair
Salicylate synthetase, Irp9 (Yersinia enterocolitica)	BDBM50030314 (CHEMBL3343825) Show SMILES COC(=O)Oc1c(cc2oc(=O)sc2c1[N+]([O-])=O)[N+]([O-])=O Show InChI InChI=1S/C9H4N2O9S/c1-18-8(12)20-6-3(10(14)15)2-4-7(5(6)11(16)17)21-9(13)19-4/h2H,1H3	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Kansas Curated by ChEMBL					Assay Description Inhibition of Yersinia enterocolitica Irp9 using chorismate as substrate assessed as pyruvate production after 10 mins by microplate reader analysis				Bioorg Med Chem 22: 5961-9 (2014) Article DOI: 10.1016/j.bmc.2014.09.010 BindingDB Entry DOI: 10.7270/Q2PC340D
					More data for this Ligand-Target Pair