BDBM14061 8,9-Dichloro-2,3,4,5-tetrahydro-1H-2-benzazepine::CHEMBL38681::LY134046::tetrahydrobenzazepine (THBA) deriv.

SMILES: Clc1ccc2CCCNCc2c1Cl

InChI Key: InChIKey=IADAQXMUWITWNG-UHFFFAOYSA-N

Data: 11 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 11 hits for monomerid = 14061   

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))	BDBM14061 (8,9-Dichloro-2,3,4,5-tetrahydro-1H-2-benzazepine |...) Show SMILES Clc1ccc2CCCNCc2c1Cl Show InChI InChI=1S/C10H11Cl2N/c11-9-4-3-7-2-1-5-13-6-8(7)10(9)12/h3-4,13H,1-2,5-6H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents	DrugBank MMDB PDB Article PubMed	10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Michigan Curated by ChEMBL					Assay Description Inhibitory binding affinity for phenylethanolamine N-methyltransferase (PNMT)				Bioorg Med Chem Lett 14: 4217-20 (2004) Article DOI: 10.1016/j.bmcl.2004.06.009 BindingDB Entry DOI: 10.7270/Q2R49Q6M
					More data for this Ligand-Target Pair				3D Structure (crystal)
Phenylethanolamine N-methyltransferase (Bos taurus (bovine))	BDBM14061 (8,9-Dichloro-2,3,4,5-tetrahydro-1H-2-benzazepine |...) Show SMILES Clc1ccc2CCCNCc2c1Cl Show InChI InChI=1S/C10H11Cl2N/c11-9-4-3-7-2-1-5-13-6-8(7)10(9)12/h3-4,13H,1-2,5-6H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents	PDB PubMed	220	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 constant against bovine phenylethanolamine N-methyl-transferase				Bioorg Med Chem Lett 11: 1579-82 (2001) BindingDB Entry DOI: 10.7270/Q2GF0V17
					More data for this Ligand-Target Pair				3D Structure (crystal)
Phenylethanolamine N-methyltransferase (Bos taurus (bovine))	BDBM14061 (8,9-Dichloro-2,3,4,5-tetrahydro-1H-2-benzazepine |...) Show SMILES Clc1ccc2CCCNCc2c1Cl Show InChI InChI=1S/C10H11Cl2N/c11-9-4-3-7-2-1-5-13-6-8(7)10(9)12/h3-4,13H,1-2,5-6H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents	PDB Article PubMed	260	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 PNMT (Phenylethanolamine N-Methyltransferase) in vitro				J Med Chem 42: 3315-23 (1999) Article DOI: 10.1021/jm980734a BindingDB Entry DOI: 10.7270/Q2513XD6
					More data for this Ligand-Target Pair				3D Structure (crystal)
Phenylethanolamine N-methyltransferase (Bos taurus (bovine))	BDBM14061 (8,9-Dichloro-2,3,4,5-tetrahydro-1H-2-benzazepine |...) Show SMILES Clc1ccc2CCCNCc2c1Cl Show InChI InChI=1S/C10H11Cl2N/c11-9-4-3-7-2-1-5-13-6-8(7)10(9)12/h3-4,13H,1-2,5-6H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents	PDB Article PubMed	260	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 (PNMT)				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				3D Structure (crystal)
Phenylethanolamine N-methyltransferase (Bos taurus (bovine))	BDBM14061 (8,9-Dichloro-2,3,4,5-tetrahydro-1H-2-benzazepine |...) Show SMILES Clc1ccc2CCCNCc2c1Cl Show InChI InChI=1S/C10H11Cl2N/c11-9-4-3-7-2-1-5-13-6-8(7)10(9)12/h3-4,13H,1-2,5-6H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents	PDB PubMed	260	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Kansas Curated by ChEMBL					Assay Description Ability to inhibit phenylethanolamine N-methyltransferase (PNMT)				J Med Chem 44: 2849-56 (2001) BindingDB Entry DOI: 10.7270/Q2N58KNT
					More data for this Ligand-Target Pair				3D Structure (crystal)
Phenylethanolamine N-methyltransferase (Bos taurus (bovine))	BDBM14061 (8,9-Dichloro-2,3,4,5-tetrahydro-1H-2-benzazepine |...) Show SMILES Clc1ccc2CCCNCc2c1Cl Show InChI InChI=1S/C10H11Cl2N/c11-9-4-3-7-2-1-5-13-6-8(7)10(9)12/h3-4,13H,1-2,5-6H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents	PDB Article PubMed	260	-9.34	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 (Homo sapiens (Human))	BDBM14061 (8,9-Dichloro-2,3,4,5-tetrahydro-1H-2-benzazepine |...) Show SMILES Clc1ccc2CCCNCc2c1Cl Show InChI InChI=1S/C10H11Cl2N/c11-9-4-3-7-2-1-5-13-6-8(7)10(9)12/h3-4,13H,1-2,5-6H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents	DrugBank MMDB PDB 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 Inhibitory constant against human phenylethanolamine N-methyl-transferase over-expressed in Escherichia coli				Bioorg Med Chem Lett 11: 1579-82 (2001) BindingDB Entry DOI: 10.7270/Q2GF0V17
					More data for this Ligand-Target Pair				3D Structure (crystal)
Phenylethanolamine N-methyltransferase (Bos taurus (bovine))	BDBM14061 (8,9-Dichloro-2,3,4,5-tetrahydro-1H-2-benzazepine |...) Show SMILES Clc1ccc2CCCNCc2c1Cl Show InChI InChI=1S/C10H11Cl2N/c11-9-4-3-7-2-1-5-13-6-8(7)10(9)12/h3-4,13H,1-2,5-6H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents	PDB PubMed	1.39E+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)
Phenylethanolamine N-methyltransferase (Homo sapiens (Human))	BDBM14061 (8,9-Dichloro-2,3,4,5-tetrahydro-1H-2-benzazepine |...) Show SMILES Clc1ccc2CCCNCc2c1Cl Show InChI InChI=1S/C10H11Cl2N/c11-9-4-3-7-2-1-5-13-6-8(7)10(9)12/h3-4,13H,1-2,5-6H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents	DrugBank MMDB PDB Article PubMed	4.40E+3	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)
Alpha-2A adrenergic receptor (Rattus norvegicus (rat))	BDBM14061 (8,9-Dichloro-2,3,4,5-tetrahydro-1H-2-benzazepine |...) Show SMILES Clc1ccc2CCCNCc2c1Cl Show InChI InChI=1S/C10H11Cl2N/c11-9-4-3-7-2-1-5-13-6-8(7)10(9)12/h3-4,13H,1-2,5-6H2	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents	Article PubMed	4.50E+3	-7.29	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
Adrenergic receptor alpha-2 (RAT-NEONATAL RAT-Rattus norvegicus (rat))	BDBM14061 (8,9-Dichloro-2,3,4,5-tetrahydro-1H-2-benzazepine |...) Show SMILES Clc1ccc2CCCNCc2c1Cl Show InChI InChI=1S/C10H11Cl2N/c11-9-4-3-7-2-1-5-13-6-8(7)10(9)12/h3-4,13H,1-2,5-6H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents	PubMed	4.56E+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