Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 243.2 BDBM13041

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

Found 2 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
Phenylethanolamine N-methyltransferase (Homo sapiens (Human))	BDBM13041 (3-(fluoromethyl)-7-methanesulfonyl-1,2,3,4-tetrahy...) Show SMILES CS(=O)(=O)c1ccc2CC(CF)NCc2c1 Show InChI InChI=1S/C11H14FNO2S/c1-16(14,15)11-3-2-8-4-10(6-12)13-7-9(8)5-11/h2-3,5,10,13H,4,6-7H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.10E+3	-35.4	n/a	n/a	n/a	n/a	n/a	8.0	37
University of Kansas					Assay Description Enzyme activity is determined by measuring the amount of 3H incorporated into the substrate during the reaction. AdoMet/[methyl-3H]AdoMet serves as a...				J Med Chem 49: 5424-33 (2006) Article DOI: 10.1021/jm060466d BindingDB Entry DOI: 10.7270/Q2DB802Q
					More data for this Ligand-Target Pair
Phenylethanolamine N-methyltransferase (Bos taurus (bovine))	BDBM13041 (3-(fluoromethyl)-7-methanesulfonyl-1,2,3,4-tetrahy...) Show SMILES CS(=O)(=O)c1ccc2CC(CF)NCc2c1 Show InChI InChI=1S/C11H14FNO2S/c1-16(14,15)11-3-2-8-4-10(6-12)13-7-9(8)5-11/h2-3,5,10,13H,4,6-7H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.60E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Kansas Curated by ChEMBL					Assay Description Affinity for bovine Phenylethanolamine N-Methyltransferase				J Med Chem 42: 3588-601 (1999) Article DOI: 10.1021/jm990045e BindingDB Entry DOI: 10.7270/Q2NV9HFK
					More data for this Ligand-Target Pair