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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: 9 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 9 hits for monomerid = 14061   
Target
(Institution)
LigandTarget
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
pHTemp
°C
Phenylethanolamine N-methyltransferase


(Homo sapiens (human))
BDBM14061
PNG
(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
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10n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibitory binding affinity for phenylethanolamine N-methyltransferase (PNMT)


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phenylethanolamine N-methyltransferase


(Bos taurus (bovine))
BDBM14061
PNG
(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
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220n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibitory constant against bovine phenylethanolamine N-methyl-transferase


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phenylethanolamine N-methyltransferase


(Bos taurus (bovine))
BDBM14061
PNG
(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
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260n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibition of PNMT (Phenylethanolamine N-Methyltransferase) in vitro


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phenylethanolamine N-methyltransferase


(Bos taurus (bovine))
BDBM14061
PNG
(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
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260n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Affinity for bovine Phenylethanolamine N-Methyltransferase (PNMT)


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phenylethanolamine N-methyltransferase


(Bos taurus (bovine))
BDBM14061
PNG
(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
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260 -9.34n/an/an/an/an/a8.037



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...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phenylethanolamine N-methyltransferase


(Bos taurus (bovine))
BDBM14061
PNG
(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
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260n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Ability to inhibit phenylethanolamine N-methyltransferase (PNMT)


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phenylethanolamine N-methyltransferase


(Homo sapiens (human))
BDBM14061
PNG
(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
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280n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibitory constant against human phenylethanolamine N-methyl-transferase over-expressed in Escherichia coli


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phenylethanolamine N-methyltransferase


(Homo sapiens (human))
BDBM14061
PNG
(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
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4.40E+3n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to human wild type his-tagged PNMT


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adrenergic receptor alpha


(Rattus norvegicus (rat))
BDBM14061
PNG
(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
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4.50E+3 -7.29n/an/an/an/an/a7.725



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 ...


Citation and Details
More data for this
Ligand-Target Pair