BDBM14060 7-Iodo-1,2,3,4-tetrahydroisoquinoline::CHEMBL26828::tetrahydroisoquinoline (THIQ) deriv. 2

SMILES: Ic1ccc2CCNCc2c1

InChI Key: InChIKey=FFCFXJXBXUOFIU-UHFFFAOYSA-N

Data: 7 KI

PDB links: 1 PDB ID matches 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 7 hits for monomerid = 14060   

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))	BDBM14060 (7-Iodo-1,2,3,4-tetrahydroisoquinoline | CHEMBL2682...) Show SMILES Ic1ccc2CCNCc2c1 Show InChI InChI=1S/C9H10IN/c10-9-2-1-7-3-4-11-6-8(7)5-9/h1-2,5,11H,3-4,6H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents	DrugBank MMDB PDB Article PubMed	40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Michigan Curated by ChEMBL					Assay Description Binding affinity to human wild type his-tagged PNMT				J Med Chem 48: 7243-52 (2005) Article DOI: 10.1021/jm050568o BindingDB Entry DOI: 10.7270/Q2QC049M
					More data for this Ligand-Target Pair				3D Structure (crystal)
Phenylethanolamine N-methyltransferase (Homo sapiens (Human))	BDBM14060 (7-Iodo-1,2,3,4-tetrahydroisoquinoline | CHEMBL2682...) Show SMILES Ic1ccc2CCNCc2c1 Show InChI InChI=1S/C9H10IN/c10-9-2-1-7-3-4-11-6-8(7)5-9/h1-2,5,11H,3-4,6H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents	DrugBank MMDB PDB Article PubMed	93	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Kansas Curated by ChEMBL					Assay Description Inhibitory activity against human PNMT				Bioorg Med Chem Lett 15: 5319-23 (2005) Article DOI: 10.1016/j.bmcl.2005.08.033 BindingDB Entry DOI: 10.7270/Q20V8CB9
					More data for this Ligand-Target Pair				3D Structure (crystal)
Alpha-2A adrenergic receptor (Rattus norvegicus (rat))	BDBM14060 (7-Iodo-1,2,3,4-tetrahydroisoquinoline | CHEMBL2682...) Show SMILES Ic1ccc2CCNCc2c1 Show InChI InChI=1S/C9H10IN/c10-9-2-1-7-3-4-11-6-8(7)5-9/h1-2,5,11H,3-4,6H2	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents	Article PubMed	220	-9.08	n/a	n/a	n/a	n/a	n/a	7.7	25
University of Queensland					Assay Description The binding affinity of compound was evaluated using [3H] Clonidine as ligand in competition binding experiments. Nonspecific binding was determined ...				J Med Chem 47: 37-44 (2004) Article DOI: 10.1021/jm0205752 BindingDB Entry DOI: 10.7270/Q21R6NRH
					More data for this Ligand-Target Pair
Phenylethanolamine N-methyltransferase (Bos taurus (bovine))	BDBM14060 (7-Iodo-1,2,3,4-tetrahydroisoquinoline | CHEMBL2682...) Show SMILES Ic1ccc2CCNCc2c1 Show InChI InChI=1S/C9H10IN/c10-9-2-1-7-3-4-11-6-8(7)5-9/h1-2,5,11H,3-4,6H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents	PDB Article PubMed	370	-9.12	n/a	n/a	n/a	n/a	n/a	8.0	37
University of Queensland					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 47: 37-44 (2004) Article DOI: 10.1021/jm0205752 BindingDB Entry DOI: 10.7270/Q21R6NRH
					More data for this Ligand-Target Pair				3D Structure (crystal)
Phenylethanolamine N-methyltransferase (Bos taurus (bovine))	BDBM14060 (7-Iodo-1,2,3,4-tetrahydroisoquinoline | CHEMBL2682...) Show SMILES Ic1ccc2CCNCc2c1 Show InChI InChI=1S/C9H10IN/c10-9-2-1-7-3-4-11-6-8(7)5-9/h1-2,5,11H,3-4,6H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents	PDB Article PubMed	370	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 inhibitory activity against bovine adrenal phenylethanolamine N-methyl-transferase (PNMT)				J Med Chem 42: 118-34 (1999) Article DOI: 10.1021/jm980429p BindingDB Entry DOI: 10.7270/Q2K35VBN
					More data for this Ligand-Target Pair				3D Structure (crystal)
Adrenergic receptor alpha-2 (RAT-NEONATAL RAT-Rattus norvegicus (rat))	BDBM14060 (7-Iodo-1,2,3,4-tetrahydroisoquinoline | CHEMBL2682...) Show SMILES Ic1ccc2CCNCc2c1 Show InChI InChI=1S/C9H10IN/c10-9-2-1-7-3-4-11-6-8(7)5-9/h1-2,5,11H,3-4,6H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents	PubMed	1.28E+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 Inhibition of [3H]clonidine binding to the rat alpha-2-adrenoceptor				Bioorg Med Chem Lett 9: 481-6 (1999) BindingDB Entry DOI: 10.7270/Q26Q20F9
					More data for this Ligand-Target Pair
Phenylethanolamine N-methyltransferase (Bos taurus (bovine))	BDBM14060 (7-Iodo-1,2,3,4-tetrahydroisoquinoline | CHEMBL2682...) Show SMILES Ic1ccc2CCNCc2c1 Show InChI InChI=1S/C9H10IN/c10-9-2-1-7-3-4-11-6-8(7)5-9/h1-2,5,11H,3-4,6H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents	PDB PubMed	1.61E+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 Inhibitory activity against bovine adrenal phenylethanolamine N-methyl-transferase (PNMT)				Bioorg Med Chem Lett 9: 481-6 (1999) BindingDB Entry DOI: 10.7270/Q26Q20F9
					More data for this Ligand-Target Pair				3D Structure (crystal)