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SMILES: FC[C@H]1Cc2ccc(cc2CN1)S(=O)(=O)Nc1ccc(Cl)cc1

InChI Key: InChIKey=ZVBJVGBGWLUEOH-OAHLLOKOSA-N

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50081954   

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
Phenylethanolamine N-methyltransferase (Homo sapiens (Human))	BDBM50081954 ((R)-3-Fluoromethyl-1,2,3,4-tetrahydro-isoquinoline...) Show SMILES FC[C@H]1Cc2ccc(cc2CN1)S(=O)(=O)Nc1ccc(Cl)cc1 Show InChI InChI=1S/C16H16ClFN2O2S/c17-13-2-4-14(5-3-13)20-23(21,22)16-6-1-11-7-15(9-18)19-10-12(11)8-16/h1-6,8,15,19-20H,7,9-10H2/t15-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	110	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Kansas Curated by ChEMBL					Assay Description In vitro binding affinity against recombinant human Phenylethanolamine N-methyltransferase expressed in E. coli using [methyl-3H]-AdoMet				J Med Chem 48: 1806-12 (2005) Article DOI: 10.1021/jm049594x BindingDB Entry DOI: 10.7270/Q2TX3DW4
					More data for this Ligand-Target Pair				3D Structure (docked)
Phenylethanolamine N-methyltransferase (Bos taurus (bovine))	BDBM50081954 ((R)-3-Fluoromethyl-1,2,3,4-tetrahydro-isoquinoline...) Show SMILES FC[C@H]1Cc2ccc(cc2CN1)S(=O)(=O)Nc1ccc(Cl)cc1 Show InChI InChI=1S/C16H16ClFN2O2S/c17-13-2-4-14(5-3-13)20-23(21,22)16-6-1-11-7-15(9-18)19-10-12(11)8-16/h1-6,8,15,19-20H,7,9-10H2/t15-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	280	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Kansas Curated by ChEMBL					Assay Description In vitro inhibition of PNMT (Phenylethanolamine N-Methyltransferase).				J Med Chem 42: 4351-61 (1999) BindingDB Entry DOI: 10.7270/Q2X0667W
					More data for this Ligand-Target Pair
Alpha-2A adrenergic receptor [16-465] (Rattus norvegicus (rat))	BDBM50081954 ((R)-3-Fluoromethyl-1,2,3,4-tetrahydro-isoquinoline...) Show SMILES FC[C@H]1Cc2ccc(cc2CN1)S(=O)(=O)Nc1ccc(Cl)cc1 Show InChI InChI=1S/C16H16ClFN2O2S/c17-13-2-4-14(5-3-13)20-23(21,22)16-6-1-11-7-15(9-18)19-10-12(11)8-16/h1-6,8,15,19-20H,7,9-10H2/t15-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.40E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Kansas Curated by ChEMBL					Assay Description In vitro binding affinity against rat Alpha-2 adrenergic receptor using [3H]-clonidine				J Med Chem 48: 1806-12 (2005) Article DOI: 10.1021/jm049594x BindingDB Entry DOI: 10.7270/Q2TX3DW4
					More data for this Ligand-Target Pair