Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 336.7 BDBM50429329

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 3 hits in this display   

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
Aldo-keto reductase family 1 member C1 (Homo sapiens (Human))	BDBM50429329 (CHEMBL2334936) Show SMILES CS(=O)(=O)c1ccc(\C=C(\C(O)=O)c2cccc(Cl)c2)cc1 Show InChI InChI=1S/C16H13ClO4S/c1-22(20,21)14-7-5-11(6-8-14)9-15(16(18)19)12-3-2-4-13(17)10-12/h2-10H,1H3,(H,18,19)/b15-9+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.93E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of human recombinant AKR1C1 expressed in Escherichia coli assessed as decrease in oxidation of 1-acenaphthenol substrate by spectrophotome...				Eur J Med Chem 62: 89-97 (2013) Article DOI: 10.1016/j.ejmech.2012.12.045 BindingDB Entry DOI: 10.7270/Q2BR8TH0
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C2 (Homo sapiens (Human))	BDBM50429329 (CHEMBL2334936) Show SMILES CS(=O)(=O)c1ccc(\C=C(\C(O)=O)c2cccc(Cl)c2)cc1 Show InChI InChI=1S/C16H13ClO4S/c1-22(20,21)14-7-5-11(6-8-14)9-15(16(18)19)12-3-2-4-13(17)10-12/h2-10H,1H3,(H,18,19)/b15-9+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.31E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of recombinant AKR1C2 (unknown origin) assessed as decrease in oxidation of 1-acenaphthenol substrate by spectrophotometric analysis				Eur J Med Chem 62: 89-97 (2013) Article DOI: 10.1016/j.ejmech.2012.12.045 BindingDB Entry DOI: 10.7270/Q2BR8TH0
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3 (Homo sapiens (Human))	BDBM50429329 (CHEMBL2334936) Show SMILES CS(=O)(=O)c1ccc(\C=C(\C(O)=O)c2cccc(Cl)c2)cc1 Show InChI InChI=1S/C16H13ClO4S/c1-22(20,21)14-7-5-11(6-8-14)9-15(16(18)19)12-3-2-4-13(17)10-12/h2-10H,1H3,(H,18,19)/b15-9+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.67E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of recombinant AKR1C3 (unknown origin) assessed as decrease in oxidation of 1-acenaphthenol substrate by spectrophotometric analysis				Eur J Med Chem 62: 89-97 (2013) Article DOI: 10.1016/j.ejmech.2012.12.045 BindingDB Entry DOI: 10.7270/Q2BR8TH0
					More data for this Ligand-Target Pair