Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 527.6 BDBM50554685

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))	BDBM50554685 (CHEMBL4749263) Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CSCCCCCCNCC2Cc3ccccc3CN2)[C@@H](O)[C@H]1O |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	18	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Competitive inhibition of C-terminal hexahistidine tag in human recombinant PNMT expressed in Escherichia coli assessed as inhibition constant using ...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01475 BindingDB Entry DOI: 10.7270/Q2MK6HJQ
					More data for this Ligand-Target Pair
Alpha-2A adrenergic receptor (Rattus norvegicus)	BDBM50554685 (CHEMBL4749263) Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CSCCCCCCNCC2Cc3ccccc3CN2)[C@@H](O)[C@H]1O |r| Show InChI	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]-clonidine from Sprague-Dawley rat alpha2 adrenergic receptor by radioligand binding assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01475 BindingDB Entry DOI: 10.7270/Q2MK6HJQ
					More data for this Ligand-Target Pair