BDBM50303446 CHEMBL576247::Sodium(1R,4S,5R)-1,4,5-Trihydroxy-3-[(benzo[b]tiophen-5-yl)methoxy]cyclohex-2-en-1-carboxylate

SMILES: O[C@@H]1C[C@@](O)(C=C(OCc2ccc3sccc3c2)[C@H]1O)C([O-])=O

InChI Key: InChIKey=YCLJFMJKTPJICS-DIOULYMOSA-M

Data: 2 KI

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 2 hits for monomerid = 50303446   

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
3-dehydroquinate dehydratase (Mycobacterium tuberculosis)	BDBM50303446 (CHEMBL576247 | Sodium(1R,4S,5R)-1,4,5-Trihydroxy-3...) Show SMILES O[C@@H]1C[C@@](O)(C=C(OCc2ccc3sccc3c2)[C@H]1O)C([O-])=O |r,t:5| Show InChI InChI=1S/C16H16O6S/c17-11-6-16(21,15(19)20)7-12(14(11)18)22-8-9-1-2-13-10(5-9)3-4-23-13/h1-5,7,11,14,17-18,21H,6,8H2,(H,19,20)/p-1/t11-,14+,16-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	31	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidad de Santiago de Compostela Curated by ChEMBL					Assay Description Competitive inhibition of Mycobacterium tuberculosis DHQ2				J Med Chem 54: 6063-84 (2011) Article DOI: 10.1021/jm2006063 BindingDB Entry DOI: 10.7270/Q2XS5VSG
					More data for this Ligand-Target Pair
3-dehydroquinate dehydratase (Helicobacter pylori)	BDBM50303446 (CHEMBL576247 | Sodium(1R,4S,5R)-1,4,5-Trihydroxy-3...) Show SMILES O[C@@H]1C[C@@](O)(C=C(OCc2ccc3sccc3c2)[C@H]1O)C([O-])=O |r,t:5| Show InChI InChI=1S/C16H16O6S/c17-11-6-16(21,15(19)20)7-12(14(11)18)22-8-9-1-2-13-10(5-9)3-4-23-13/h1-5,7,11,14,17-18,21H,6,8H2,(H,19,20)/p-1/t11-,14+,16-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	166	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidad de Santiago de Compostela Curated by ChEMBL					Assay Description Inhibition of Helicobacter pylori DHQ2 by UV spectroscopy				J Med Chem 53: 191-200 (2010) Article DOI: 10.1021/jm9010466 BindingDB Entry DOI: 10.7270/Q2Q52PQ9
					More data for this Ligand-Target Pair