BDBM13025 7-sulfonamide-THIQ 15::CHEMBL176112::N-(4-chlorophenyl)-3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

SMILES: OCC1Cc2ccc(cc2CN1)S(=O)(=O)Nc1ccc(Cl)cc1

InChI Key: InChIKey=YTBGBMPLINFTBQ-UHFFFAOYSA-N

Data: 3 KI

PDB links: 2 PDB IDs match this monomer. 1 PDB ID contains inhibitors having a similarity of 90% to this monomer.

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 3 hits for monomerid = 13025   

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))	BDBM13025 (7-sulfonamide-THIQ 15 | CHEMBL176112 | N-(4-chloro...) Show SMILES OCC1Cc2ccc(cc2CN1)S(=O)(=O)Nc1ccc(Cl)cc1 Show InChI InChI=1S/C16H17ClN2O3S/c17-13-2-4-14(5-3-13)19-23(21,22)16-6-1-11-7-15(10-20)18-9-12(11)8-16/h1-6,8,15,18-20H,7,9-10H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	39	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Queensland Curated by ChEMBL					Assay Description Inhibition of wild type human PNMT				J Med Chem 50: 4845-53 (2007) Article DOI: 10.1021/jm0703385 BindingDB Entry DOI: 10.7270/Q2ZC82KK
					More data for this Ligand-Target Pair				3D Structure (crystal)
Phenylethanolamine N-methyltransferase (Homo sapiens (Human))	BDBM13025 (7-sulfonamide-THIQ 15 | CHEMBL176112 | N-(4-chloro...) Show SMILES OCC1Cc2ccc(cc2CN1)S(=O)(=O)Nc1ccc(Cl)cc1 Show InChI InChI=1S/C16H17ClN2O3S/c17-13-2-4-14(5-3-13)19-23(21,22)16-6-1-11-7-15(10-20)18-9-12(11)8-16/h1-6,8,15,18-20H,7,9-10H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	63	-10.2	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				3D Structure (crystal)
Phenylethanolamine N-methyltransferase (Homo sapiens (Human))	BDBM13025 (7-sulfonamide-THIQ 15 | CHEMBL176112 | N-(4-chloro...) Show SMILES OCC1Cc2ccc(cc2CN1)S(=O)(=O)Nc1ccc(Cl)cc1 Show InChI InChI=1S/C16H17ClN2O3S/c17-13-2-4-14(5-3-13)19-23(21,22)16-6-1-11-7-15(10-20)18-9-12(11)8-16/h1-6,8,15,18-20H,7,9-10H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	63	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 human phenylethanolamine N-Methyltransferase				J Med Chem 48: 134-40 (2005) Article DOI: 10.1021/jm049368n BindingDB Entry DOI: 10.7270/Q2513XQ7
					More data for this Ligand-Target Pair				3D Structure (crystal)