BDBM50021359 CHEMBL3288597

SMILES: [O-][N+](=O)c1ccc2NC(=O)\C(=C3/SC(=S)N(NC(=O)c4cccnc4)C3=O)c2c1

InChI Key: InChIKey=HNYOSXJYDRLFAL-SEYXRHQNSA-N

Data: 1 KI  4 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 5 hits for monomerid = 50021359   

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
MurD (Escherichia coli (strain K12))	BDBM50021359 (CHEMBL3288597) Show SMILES [O-][N+](=O)c1ccc2NC(=O)\C(=C3/SC(=S)N(NC(=O)c4cccnc4)C3=O)c2c1 Show InChI InChI=1S/C17H9N5O5S2/c23-14(8-2-1-5-18-7-8)20-21-16(25)13(29-17(21)28)12-10-6-9(22(26)27)3-4-11(10)19-15(12)24/h1-7H,(H,19,24)(H,20,23)/b13-12-	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.15E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Slovenia National Institute of Chemistry Curated by ChEMBL					Assay Description Competitive inhibition of Escherichia coli MurD ligase activity using UDP-N-acetylmuramyl-L-alanine as a substrate				Eur J Med Chem 83: 92-101 (2014) Article DOI: 10.1016/j.ejmech.2014.06.021 BindingDB Entry DOI: 10.7270/Q25D8TDN
					More data for this Ligand-Target Pair
MurD (Escherichia coli (strain K12))	BDBM50021359 (CHEMBL3288597) Show SMILES [O-][N+](=O)c1ccc2NC(=O)\C(=C3/SC(=S)N(NC(=O)c4cccnc4)C3=O)c2c1 Show InChI InChI=1S/C17H9N5O5S2/c23-14(8-2-1-5-18-7-8)20-21-16(25)13(29-17(21)28)12-10-6-9(22(26)27)3-4-11(10)19-15(12)24/h1-7H,(H,19,24)(H,20,23)/b13-12-	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	1.06E+5	n/a	n/a	n/a	n/a	n/a
Slovenia National Institute of Chemistry Curated by ChEMBL					Assay Description Binding affinity to 6x His-tagged and 15N/13C-labeled Escherichia coli MurD ligase measured at NMR signal 71 by 1H/13C-HSQC 2D NMR spectroscopy				Eur J Med Chem 83: 92-101 (2014) Article DOI: 10.1016/j.ejmech.2014.06.021 BindingDB Entry DOI: 10.7270/Q25D8TDN
					More data for this Ligand-Target Pair
MurD (Escherichia coli (strain K12))	BDBM50021359 (CHEMBL3288597) Show SMILES [O-][N+](=O)c1ccc2NC(=O)\C(=C3/SC(=S)N(NC(=O)c4cccnc4)C3=O)c2c1 Show InChI InChI=1S/C17H9N5O5S2/c23-14(8-2-1-5-18-7-8)20-21-16(25)13(29-17(21)28)12-10-6-9(22(26)27)3-4-11(10)19-15(12)24/h1-7H,(H,19,24)(H,20,23)/b13-12-	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	7.90E+4	n/a	n/a	n/a	n/a	n/a
Slovenia National Institute of Chemistry Curated by ChEMBL					Assay Description Binding affinity to 6x His-tagged and 15N/13C-labeled Escherichia coli MurD ligase measured at NMR signal 43 by 1H/13C-HSQC 2D NMR spectroscopy				Eur J Med Chem 83: 92-101 (2014) Article DOI: 10.1016/j.ejmech.2014.06.021 BindingDB Entry DOI: 10.7270/Q25D8TDN
					More data for this Ligand-Target Pair
MurD (Escherichia coli (strain K12))	BDBM50021359 (CHEMBL3288597) Show SMILES [O-][N+](=O)c1ccc2NC(=O)\C(=C3/SC(=S)N(NC(=O)c4cccnc4)C3=O)c2c1 Show InChI InChI=1S/C17H9N5O5S2/c23-14(8-2-1-5-18-7-8)20-21-16(25)13(29-17(21)28)12-10-6-9(22(26)27)3-4-11(10)19-15(12)24/h1-7H,(H,19,24)(H,20,23)/b13-12-	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	9.80E+4	n/a	n/a	n/a	n/a	n/a
Slovenia National Institute of Chemistry Curated by ChEMBL					Assay Description Binding affinity to 6x His-tagged and 15N/13C-labeled Escherichia coli MurD ligase by 1H/13C-HSQC 2D NMR spectroscopy				Eur J Med Chem 83: 92-101 (2014) Article DOI: 10.1016/j.ejmech.2014.06.021 BindingDB Entry DOI: 10.7270/Q25D8TDN
					More data for this Ligand-Target Pair
MurD (Escherichia coli (strain K12))	BDBM50021359 (CHEMBL3288597) Show SMILES [O-][N+](=O)c1ccc2NC(=O)\C(=C3/SC(=S)N(NC(=O)c4cccnc4)C3=O)c2c1 Show InChI InChI=1S/C17H9N5O5S2/c23-14(8-2-1-5-18-7-8)20-21-16(25)13(29-17(21)28)12-10-6-9(22(26)27)3-4-11(10)19-15(12)24/h1-7H,(H,19,24)(H,20,23)/b13-12-	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	1.11E+5	n/a	n/a	n/a	n/a	n/a
Slovenia National Institute of Chemistry Curated by ChEMBL					Assay Description Binding affinity to 6x His-tagged and 15N/13C-labeled Escherichia coli MurD ligase measured at NMR signal 4 by 1H/13C-HSQC 2D NMR spectroscopy				Eur J Med Chem 83: 92-101 (2014) Article DOI: 10.1016/j.ejmech.2014.06.021 BindingDB Entry DOI: 10.7270/Q25D8TDN
					More data for this Ligand-Target Pair