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14 molecules are shown

Wt: 202.0
BDBM13014
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Wt: 236.5
BDBM50029099
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Wt: 270.9
BDBM50029101
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Wt: 167.6
BDBM50029102
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Wt: 167.6
BDBM50029107
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Wt: 236.5
BDBM50029108
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Wt: 230.1
BDBM50028901
Wt: 472.2
BDBM50028906
Wt: 458.2
BDBM50028908
Wt: 245.1
BDBM50028909
Wt: 486.3
BDBM50028910
Wt: 514.3
BDBM50028911
Wt: 292.2
BDBM50028912
Wt: 244.1
BDBM50028913

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 45 hits for monomerid = 13014,50029099,50029101,50029102,50029107,50029108,50028901,50028906,50028908,50028909,50028910,50028911,50028912,50028913   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Phenylethanolamine N-methyltransferase


(Homo sapiens (human))
BDBM13014
PNG
(7,8-Dichloro-1,2,3,4-tetrahydro-isoquinoline; hydr...)
Show SMILES Clc1ccc2CCNCc2c1Cl
Show InChI InChI=1S/C9H9Cl2N/c10-8-2-1-6-3-4-12-5-7(6)9(8)11/h1-2,12H,3-5H2
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1.55n/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


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
3D Structure (crystal)
Phenylethanolamine N-methyltransferase


(Homo sapiens (human))
BDBM13014
PNG
(7,8-Dichloro-1,2,3,4-tetrahydro-isoquinoline; hydr...)
Show SMILES Clc1ccc2CCNCc2c1Cl
Show InChI InChI=1S/C9H9Cl2N/c10-8-2-1-6-3-4-12-5-7(6)9(8)11/h1-2,12H,3-5H2
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3n/an/an/an/an/an/an/an/a



Smith Kline& French Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for phenylethanolamine N-methyl-transferase was determined.


J Med Chem 32: 1566-71 (1989)


Article DOI: 10.1021/jm00127a027
BindingDB Entry DOI: 10.7270/Q2QZ2BJV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phenylethanolamine N-methyltransferase


(Homo sapiens (human))
BDBM13014
PNG
(7,8-Dichloro-1,2,3,4-tetrahydro-isoquinoline; hydr...)
Show SMILES Clc1ccc2CCNCc2c1Cl
Show InChI InChI=1S/C9H9Cl2N/c10-8-2-1-6-3-4-12-5-7(6)9(8)11/h1-2,12H,3-5H2
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3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Dissociation constant(Ki) of compound was determined to measure PNMT-inhibitory potency


J Med Chem 23: 506-11 (1980)


Article DOI: 10.1021/jm00179a007
BindingDB Entry DOI: 10.7270/Q2F47N5S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phenylethanolamine N-methyltransferase


(Bos taurus (bovine))
BDBM13014
PNG
(7,8-Dichloro-1,2,3,4-tetrahydro-isoquinoline; hydr...)
Show SMILES Clc1ccc2CCNCc2c1Cl
Show InChI InChI=1S/C9H9Cl2N/c10-8-2-1-6-3-4-12-5-7(6)9(8)11/h1-2,12H,3-5H2
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3.10n/an/an/an/an/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
Inhibition of bovine PNMT by radiochemical assay


Bioorg Med Chem 16: 542-59 (2008)


Article DOI: 10.1016/j.bmc.2007.08.066
BindingDB Entry DOI: 10.7270/Q24B312R
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phenylethanolamine N-methyltransferase


(Homo sapiens (human))
BDBM13014
PNG
(7,8-Dichloro-1,2,3,4-tetrahydro-isoquinoline; hydr...)
Show SMILES Clc1ccc2CCNCc2c1Cl
Show InChI InChI=1S/C9H9Cl2N/c10-8-2-1-6-3-4-12-5-7(6)9(8)11/h1-2,12H,3-5H2
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3.10n/an/an/an/an/an/an/an/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
3D Structure (crystal)
Phenylethanolamine N-methyltransferase


(Homo sapiens (human))
BDBM13014
PNG
(7,8-Dichloro-1,2,3,4-tetrahydro-isoquinoline; hydr...)
Show SMILES Clc1ccc2CCNCc2c1Cl
Show InChI InChI=1S/C9H9Cl2N/c10-8-2-1-6-3-4-12-5-7(6)9(8)11/h1-2,12H,3-5H2
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3.10n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


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


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
3D Structure (crystal)
Phenylethanolamine N-methyltransferase


(Homo sapiens (human))
BDBM13014
PNG
(7,8-Dichloro-1,2,3,4-tetrahydro-isoquinoline; hydr...)
Show SMILES Clc1ccc2CCNCc2c1Cl
Show InChI InChI=1S/C9H9Cl2N/c10-8-2-1-6-3-4-12-5-7(6)9(8)11/h1-2,12H,3-5H2
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3.10n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Binding affinity to human PNMT


Bioorg Med Chem 15: 1298-310 (2007)


Article DOI: 10.1016/j.bmc.2006.11.010
BindingDB Entry DOI: 10.7270/Q2HD7V9F
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phenylethanolamine N-methyltransferase


(Homo sapiens (human))
BDBM13014
PNG
(7,8-Dichloro-1,2,3,4-tetrahydro-isoquinoline; hydr...)
Show SMILES Clc1ccc2CCNCc2c1Cl
Show InChI InChI=1S/C9H9Cl2N/c10-8-2-1-6-3-4-12-5-7(6)9(8)11/h1-2,12H,3-5H2
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3.10n/an/an/an/an/an/an/an/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
3D Structure (crystal)
Phenylethanolamine N-methyltransferase


(Homo sapiens (human))
BDBM13014
PNG
(7,8-Dichloro-1,2,3,4-tetrahydro-isoquinoline; hydr...)
Show SMILES Clc1ccc2CCNCc2c1Cl
Show InChI InChI=1S/C9H9Cl2N/c10-8-2-1-6-3-4-12-5-7(6)9(8)11/h1-2,12H,3-5H2
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3.10n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibition of [3H]-methyl-AdoMet binding to human phenylethnolamine N-methyltransferase expressed in E. coli BL21


J Med Chem 47: 4483-93 (2004)


Article DOI: 10.1021/jm0400653
BindingDB Entry DOI: 10.7270/Q20G3JM8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phenylethanolamine N-methyltransferase


(Homo sapiens (human))
BDBM13014
PNG
(7,8-Dichloro-1,2,3,4-tetrahydro-isoquinoline; hydr...)
Show SMILES Clc1ccc2CCNCc2c1Cl
Show InChI InChI=1S/C9H9Cl2N/c10-8-2-1-6-3-4-12-5-7(6)9(8)11/h1-2,12H,3-5H2
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3.10 -12.1n/an/an/an/an/a8.037



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
3D Structure (crystal)
Phenylethanolamine N-methyltransferase


(Homo sapiens (human))
BDBM50029108
PNG
(6,7,8-Trichloro-1,2,3,4-tetrahydro-isoquinoline | ...)
Show SMILES Clc1cc2CCNCc2c(Cl)c1Cl
Show InChI InChI=1S/C9H8Cl3N/c10-7-3-5-1-2-13-4-6(5)8(11)9(7)12/h3,13H,1-2,4H2
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20n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory potency of the compound was measured against phenylethanolamine N-methyltransferase


J Med Chem 23: 506-11 (1980)


Article DOI: 10.1021/jm00179a007
BindingDB Entry DOI: 10.7270/Q2F47N5S
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Adrenergic receptor alpha


(Rattus norvegicus (rat))
BDBM13014
PNG
(7,8-Dichloro-1,2,3,4-tetrahydro-isoquinoline; hydr...)
Show SMILES Clc1ccc2CCNCc2c1Cl
Show InChI InChI=1S/C9H9Cl2N/c10-8-2-1-6-3-4-12-5-7(6)9(8)11/h1-2,12H,3-5H2
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21 -10.5n/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 ...


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


(Homo sapiens (human))
BDBM50029102
PNG
(7-Chloro-1,2,3,4-tetrahydro-isoquinoline | CHEMBL1...)
Show SMILES Clc1ccc2CCNCc2c1
Show InChI InChI=1S/C9H10ClN/c10-9-2-1-7-3-4-11-6-8(7)5-9/h1-2,5,11H,3-4,6H2
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29n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Dissociation constant(Ki) of compound was determined to measure PNMT-inhibitory potency


J Med Chem 23: 506-11 (1980)


Article DOI: 10.1021/jm00179a007
BindingDB Entry DOI: 10.7270/Q2F47N5S
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Phenylethanolamine N-methyltransferase


(Homo sapiens (human))
BDBM50029107
PNG
(8-Chloro-1,2,3,4-tetrahydro-isoquinoline | CHEMBL1...)
Show SMILES Clc1cccc2CCNCc12
Show InChI InChI=1S/C9H10ClN/c10-9-3-1-2-7-4-5-11-6-8(7)9/h1-3,11H,4-6H2
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30n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory potency of the compound was measured against phenylethanolamine N-methyltransferase


J Med Chem 23: 506-11 (1980)


Article DOI: 10.1021/jm00179a007
BindingDB Entry DOI: 10.7270/Q2F47N5S
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Phenylethanolamine N-methyltransferase


(Homo sapiens (human))
BDBM50029101
PNG
(5,6,7,8-Tetrachloro-1,2,3,4-tetrahydro-isoquinolin...)
Show SMILES Clc1c(Cl)c(Cl)c2CNCCc2c1Cl
Show InChI InChI=1S/C9H7Cl4N/c10-6-4-1-2-14-3-5(4)7(11)9(13)8(6)12/h14H,1-3H2
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52n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Dissociation constant(Ki) of compound was determined to measure Phenylethanolamine N-methyltransferase inhibitory potency


J Med Chem 23: 506-11 (1980)


Article DOI: 10.1021/jm00179a007
BindingDB Entry DOI: 10.7270/Q2F47N5S
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Phenylethanolamine N-methyltransferase


(Homo sapiens (human))
BDBM50029099
PNG
(5,7,8-Trichloro-1,2,3,4-tetrahydro-isoquinoline | ...)
Show SMILES Clc1cc(Cl)c2CCNCc2c1Cl
Show InChI InChI=1S/C9H8Cl3N/c10-7-3-8(11)9(12)6-4-13-2-1-5(6)7/h3,13H,1-2,4H2
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59n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Dissociation constant(Ki) of compound was determined to measure PNMT-inhibitory potency


J Med Chem 23: 506-11 (1980)


Article DOI: 10.1021/jm00179a007
BindingDB Entry DOI: 10.7270/Q2F47N5S
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Phenylethanolamine N-methyltransferase


(Bos taurus (bovine))
BDBM13014
PNG
(7,8-Dichloro-1,2,3,4-tetrahydro-isoquinoline; hydr...)
Show SMILES Clc1ccc2CCNCc2c1Cl
Show InChI InChI=1S/C9H9Cl2N/c10-8-2-1-6-3-4-12-5-7(6)9(8)11/h1-2,12H,3-5H2
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200n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibition of Phenylethanolamine N-methyltransferase (PNMT)


J Med Chem 40: 3997-4005 (1998)


Article DOI: 10.1021/jm960235e
BindingDB Entry DOI: 10.7270/Q2B27TDC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phenylethanolamine N-methyltransferase


(Bos taurus (bovine))
BDBM13014
PNG
(7,8-Dichloro-1,2,3,4-tetrahydro-isoquinoline; hydr...)
Show SMILES Clc1ccc2CCNCc2c1Cl
Show InChI InChI=1S/C9H9Cl2N/c10-8-2-1-6-3-4-12-5-7(6)9(8)11/h1-2,12H,3-5H2
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220n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


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


J Med Chem 44: 2849-56 (2001)


Article DOI: 10.1021/jm010147g
BindingDB Entry DOI: 10.7270/Q2N58KNT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phenylethanolamine N-methyltransferase


(Bos taurus (bovine))
BDBM13014
PNG
(7,8-Dichloro-1,2,3,4-tetrahydro-isoquinoline; hydr...)
Show SMILES Clc1ccc2CCNCc2c1Cl
Show InChI InChI=1S/C9H9Cl2N/c10-8-2-1-6-3-4-12-5-7(6)9(8)11/h1-2,12H,3-5H2
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220n/an/an/an/an/an/an/an/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
3D Structure (crystal)
Phenylethanolamine N-methyltransferase


(Bos taurus (bovine))
BDBM13014
PNG
(7,8-Dichloro-1,2,3,4-tetrahydro-isoquinoline; hydr...)
Show SMILES Clc1ccc2CCNCc2c1Cl
Show InChI InChI=1S/C9H9Cl2N/c10-8-2-1-6-3-4-12-5-7(6)9(8)11/h1-2,12H,3-5H2
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220n/an/an/an/an/an/an/an/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
3D Structure (crystal)
Phenylethanolamine N-methyltransferase


(Bos taurus (bovine))
BDBM13014
PNG
(7,8-Dichloro-1,2,3,4-tetrahydro-isoquinoline; hydr...)
Show SMILES Clc1ccc2CCNCc2c1Cl
Show InChI InChI=1S/C9H9Cl2N/c10-8-2-1-6-3-4-12-5-7(6)9(8)11/h1-2,12H,3-5H2
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220n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
In vitro inhibition of PNMT (Phenylethanolamine N-Methyltransferase).


J Med Chem 42: 4351-61 (1999)


Article DOI: 10.1021/jm990086a
BindingDB Entry DOI: 10.7270/Q2X0667W
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phenylethanolamine N-methyltransferase


(Bos taurus (bovine))
BDBM13014
PNG
(7,8-Dichloro-1,2,3,4-tetrahydro-isoquinoline; hydr...)
Show SMILES Clc1ccc2CCNCc2c1Cl
Show InChI InChI=1S/C9H9Cl2N/c10-8-2-1-6-3-4-12-5-7(6)9(8)11/h1-2,12H,3-5H2
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220 -9.44n/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...


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
3D Structure (crystal)
Phenylethanolamine N-methyltransferase


(Bos taurus (bovine))
BDBM13014
PNG
(7,8-Dichloro-1,2,3,4-tetrahydro-isoquinoline; hydr...)
Show SMILES Clc1ccc2CCNCc2c1Cl
Show InChI InChI=1S/C9H9Cl2N/c10-8-2-1-6-3-4-12-5-7(6)9(8)11/h1-2,12H,3-5H2
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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


Bioorg Med Chem Lett 11: 1579-82 (2001)


Article DOI: 10.1016/s0960-894x(01)00245-1
BindingDB Entry DOI: 10.7270/Q2GF0V17
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phenylethanolamine N-methyltransferase


(Bos taurus (bovine))
BDBM13014
PNG
(7,8-Dichloro-1,2,3,4-tetrahydro-isoquinoline; hydr...)
Show SMILES Clc1ccc2CCNCc2c1Cl
Show InChI InChI=1S/C9H9Cl2N/c10-8-2-1-6-3-4-12-5-7(6)9(8)11/h1-2,12H,3-5H2
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240n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
In vitro inhibitory activity measured against bovine adrenal phenylethanolamine N-methyltransferase(PNMT)


J Med Chem 31: 824-30 (1988)


Article DOI: 10.1021/jm00399a024
BindingDB Entry DOI: 10.7270/Q22N518P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phenylethanolamine N-methyltransferase


(Homo sapiens (human))
BDBM13014
PNG
(7,8-Dichloro-1,2,3,4-tetrahydro-isoquinoline; hydr...)
Show SMILES Clc1ccc2CCNCc2c1Cl
Show InChI InChI=1S/C9H9Cl2N/c10-8-2-1-6-3-4-12-5-7(6)9(8)11/h1-2,12H,3-5H2
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300n/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


Bioorg Med Chem Lett 11: 1579-82 (2001)


Article DOI: 10.1016/s0960-894x(01)00245-1
BindingDB Entry DOI: 10.7270/Q2GF0V17
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adrenergic receptor alpha-2


(RAT-NEONATAL RAT-Rattus norvegicus (rat))
BDBM13014
PNG
(7,8-Dichloro-1,2,3,4-tetrahydro-isoquinoline; hydr...)
Show SMILES Clc1ccc2CCNCc2c1Cl
Show InChI InChI=1S/C9H9Cl2N/c10-8-2-1-6-3-4-12-5-7(6)9(8)11/h1-2,12H,3-5H2
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471n/an/an/an/an/an/an/an/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)


Article DOI: 10.1016/s0960-894x(99)00022-0
More data for this
Ligand-Target Pair
Phenylethanolamine N-methyltransferase


(Bos taurus (bovine))
BDBM13014
PNG
(7,8-Dichloro-1,2,3,4-tetrahydro-isoquinoline; hydr...)
Show SMILES Clc1ccc2CCNCc2c1Cl
Show InChI InChI=1S/C9H9Cl2N/c10-8-2-1-6-3-4-12-5-7(6)9(8)11/h1-2,12H,3-5H2
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1.24E+3n/an/an/an/an/an/an/an/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)


Article DOI: 10.1016/s0960-894x(99)00022-0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM13014
PNG
(7,8-Dichloro-1,2,3,4-tetrahydro-isoquinoline; hydr...)
Show SMILES Clc1ccc2CCNCc2c1Cl
Show InChI InChI=1S/C9H9Cl2N/c10-8-2-1-6-3-4-12-5-7(6)9(8)11/h1-2,12H,3-5H2
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6.52E+3n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Binding affinity against human alpha 2A adrenergic receptor in CHO cells using [3H]-RX-821002 as radioligand


Bioorg Med Chem Lett 15: 1143-7 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.013
BindingDB Entry DOI: 10.7270/Q2X63MFG
More data for this
Ligand-Target Pair
Phenylethanolamine N-methyltransferase


(Homo sapiens (human))
BDBM50028909
PNG
(2-(7,8-Dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-e...)
Show SMILES NCCN1CCc2ccc(Cl)c(Cl)c2C1
Show InChI InChI=1S/C11H14Cl2N2/c12-10-2-1-8-3-5-15(6-4-14)7-9(8)11(10)13/h1-2H,3-7,14H2
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n/an/a 2.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of rabbit adrenal phenylethanolamine N-methyl-transferase


J Med Chem 24: 756-9 (1981)


Article DOI: 10.1021/jm00138a023
BindingDB Entry DOI: 10.7270/Q2DZ08VH
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Phenylethanolamine N-methyltransferase


(Homo sapiens (human))
BDBM50028910
PNG
(7,8-dichloro-2-[6-(7,8-dichloro-1,2,3,4-tetrahydro...)
Show SMILES Clc1ccc2CCN(CCCCCCN3CCc4ccc(Cl)c(Cl)c4C3)Cc2c1Cl
Show InChI InChI=1S/C24H28Cl4N2/c25-21-7-5-17-9-13-29(15-19(17)23(21)27)11-3-1-2-4-12-30-14-10-18-6-8-22(26)24(28)20(18)16-30/h5-8H,1-4,9-16H2
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n/an/a 1.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of rabbit adrenal phenylethanolamine N-methyl-transferase


J Med Chem 24: 756-9 (1981)


Article DOI: 10.1021/jm00138a023
BindingDB Entry DOI: 10.7270/Q2DZ08VH
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Phenylethanolamine N-methyltransferase


(Homo sapiens (human))
BDBM50028911
PNG
(7,8-dichloro-2-[8-(7,8-dichloro-1,2,3,4-tetrahydro...)
Show SMILES Clc1ccc2CCN(CCCCCCCCN3CCc4ccc(Cl)c(Cl)c4C3)Cc2c1Cl
Show InChI InChI=1S/C26H32Cl4N2/c27-23-9-7-19-11-15-31(17-21(19)25(23)29)13-5-3-1-2-4-6-14-32-16-12-20-8-10-24(28)26(30)22(20)18-32/h7-10H,1-6,11-18H2
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n/an/a 2.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of rabbit adrenal phenylethanolamine N-methyl-transferase


J Med Chem 24: 756-9 (1981)


Article DOI: 10.1021/jm00138a023
BindingDB Entry DOI: 10.7270/Q2DZ08VH
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Phenylethanolamine N-methyltransferase


(Homo sapiens (human))
BDBM50028913
PNG
(7,8-Dichloro-2-propyl-1,2,3,4-tetrahydro-isoquinol...)
Show SMILES CCCN1CCc2ccc(Cl)c(Cl)c2C1
Show InChI InChI=1S/C12H15Cl2N/c1-2-6-15-7-5-9-3-4-11(13)12(14)10(9)8-15/h3-4H,2,5-8H2,1H3
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n/an/a 5.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of rabbit adrenal phenylethanolamine N-methyl-transferase


J Med Chem 24: 756-9 (1981)


Article DOI: 10.1021/jm00138a023
BindingDB Entry DOI: 10.7270/Q2DZ08VH
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Phenylethanolamine N-methyltransferase


(Homo sapiens (human))
BDBM50029107
PNG
(8-Chloro-1,2,3,4-tetrahydro-isoquinoline | CHEMBL1...)
Show SMILES Clc1cccc2CCNCc12
Show InChI InChI=1S/C9H10ClN/c10-9-3-1-2-7-4-5-11-6-8(7)9/h1-3,11H,4-6H2
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n/an/a 200n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory potency of the compound was measured against phenylethanolamine N-methyltransferase


J Med Chem 23: 506-11 (1980)


Article DOI: 10.1021/jm00179a007
BindingDB Entry DOI: 10.7270/Q2F47N5S
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Phenylethanolamine N-methyltransferase


(Homo sapiens (human))
BDBM13014
PNG
(7,8-Dichloro-1,2,3,4-tetrahydro-isoquinoline; hydr...)
Show SMILES Clc1ccc2CCNCc2c1Cl
Show InChI InChI=1S/C9H9Cl2N/c10-8-2-1-6-3-4-12-5-7(6)9(8)11/h1-2,12H,3-5H2
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n/an/a 1.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human phenylethanolamine N-methyl-transferase


J Med Chem 24: 756-9 (1981)


Article DOI: 10.1021/jm00138a023
BindingDB Entry DOI: 10.7270/Q2DZ08VH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phenylethanolamine N-methyltransferase


(Homo sapiens (human))
BDBM50029108
PNG
(6,7,8-Trichloro-1,2,3,4-tetrahydro-isoquinoline | ...)
Show SMILES Clc1cc2CCNCc2c(Cl)c1Cl
Show InChI InChI=1S/C9H8Cl3N/c10-7-3-5-1-2-13-4-6(5)8(11)9(7)12/h3,13H,1-2,4H2
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n/an/a 100n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory potency of the compound was measured against phenylethanolamine N-methyltransferase


J Med Chem 23: 506-11 (1980)


Article DOI: 10.1021/jm00179a007
BindingDB Entry DOI: 10.7270/Q2F47N5S
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Phenylethanolamine N-methyltransferase


(Homo sapiens (human))
BDBM50029101
PNG
(5,6,7,8-Tetrachloro-1,2,3,4-tetrahydro-isoquinolin...)
Show SMILES Clc1c(Cl)c(Cl)c2CNCCc2c1Cl
Show InChI InChI=1S/C9H7Cl4N/c10-6-4-1-2-14-3-5(4)7(11)9(13)8(6)12/h14H,1-3H2
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n/an/a 200n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory potency of the compound was measured against phenylethanolamine N-methyltransferase


J Med Chem 23: 506-11 (1980)


Article DOI: 10.1021/jm00179a007
BindingDB Entry DOI: 10.7270/Q2F47N5S
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Phenylethanolamine N-methyltransferase


(Homo sapiens (human))
BDBM13014
PNG
(7,8-Dichloro-1,2,3,4-tetrahydro-isoquinoline; hydr...)
Show SMILES Clc1ccc2CCNCc2c1Cl
Show InChI InChI=1S/C9H9Cl2N/c10-8-2-1-6-3-4-12-5-7(6)9(8)11/h1-2,12H,3-5H2
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n/an/a 10n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Dissociation constant(Ki) of compound was determined to measure PNMT-inhibitory potency


J Med Chem 23: 506-11 (1980)


Article DOI: 10.1021/jm00179a007
BindingDB Entry DOI: 10.7270/Q2F47N5S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phenylethanolamine N-methyltransferase


(Homo sapiens (human))
BDBM50029099
PNG
(5,7,8-Trichloro-1,2,3,4-tetrahydro-isoquinoline | ...)
Show SMILES Clc1cc(Cl)c2CCNCc2c1Cl
Show InChI InChI=1S/C9H8Cl3N/c10-7-3-8(11)9(12)6-4-13-2-1-5(6)7/h3,13H,1-2,4H2
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n/an/a 300n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Dissociation constant(Ki) of compound was determined to measure Phenylethanolamine N-methyltransferase inhibitory potency


J Med Chem 23: 506-11 (1980)


Article DOI: 10.1021/jm00179a007
BindingDB Entry DOI: 10.7270/Q2F47N5S
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Phenylethanolamine N-methyltransferase


(Homo sapiens (human))
BDBM13014
PNG
(7,8-Dichloro-1,2,3,4-tetrahydro-isoquinoline; hydr...)
Show SMILES Clc1ccc2CCNCc2c1Cl
Show InChI InChI=1S/C9H9Cl2N/c10-8-2-1-6-3-4-12-5-7(6)9(8)11/h1-2,12H,3-5H2
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n/an/a 3n/an/an/an/an/an/a



Astex Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Inhibition of PNMT


J Med Chem 51: 3661-80 (2008)


Article DOI: 10.1021/jm8000373
BindingDB Entry DOI: 10.7270/Q2N58M4H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phenylethanolamine N-methyltransferase


(Homo sapiens (human))
BDBM50028908
PNG
(7,8-dichloro-2-[4-(7,8-dichloro-1,2,3,4-tetrahydro...)
Show SMILES Clc1ccc2CCN(CCCCN3CCc4ccc(Cl)c(Cl)c4C3)Cc2c1Cl
Show InChI InChI=1S/C22H24Cl4N2/c23-19-5-3-15-7-11-27(13-17(15)21(19)25)9-1-2-10-28-12-8-16-4-6-20(24)22(26)18(16)14-28/h3-6H,1-2,7-14H2
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n/an/a 100n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of rabbit adrenal phenylethanolamine N-methyl-transferase


J Med Chem 24: 756-9 (1981)


Article DOI: 10.1021/jm00138a023
BindingDB Entry DOI: 10.7270/Q2DZ08VH
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Phenylethanolamine N-methyltransferase


(Homo sapiens (human))
BDBM13014
PNG
(7,8-Dichloro-1,2,3,4-tetrahydro-isoquinoline; hydr...)
Show SMILES Clc1ccc2CCNCc2c1Cl
Show InChI InChI=1S/C9H9Cl2N/c10-8-2-1-6-3-4-12-5-7(6)9(8)11/h1-2,12H,3-5H2
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n/an/a 10n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of rabbit adrenal phenylethanolamine N-methyl-transferase


J Med Chem 24: 756-9 (1981)


Article DOI: 10.1021/jm00138a023
BindingDB Entry DOI: 10.7270/Q2DZ08VH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phenylethanolamine N-methyltransferase


(Homo sapiens (human))
BDBM50028906
PNG
(7,8-dichloro-2-[5-(7,8-dichloro-1,2,3,4-tetrahydro...)
Show SMILES Clc1ccc2CCN(CCCCCN3CCc4ccc(Cl)c(Cl)c4C3)Cc2c1Cl
Show InChI InChI=1S/C23H26Cl4N2/c24-20-6-4-16-8-12-28(14-18(16)22(20)26)10-2-1-3-11-29-13-9-17-5-7-21(25)23(27)19(17)15-29/h4-7H,1-3,8-15H2
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n/an/a 1.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of rabbit adrenal phenylethanolamine N-methyl-transferase


J Med Chem 24: 756-9 (1981)


Article DOI: 10.1021/jm00138a023
BindingDB Entry DOI: 10.7270/Q2DZ08VH
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Phenylethanolamine N-methyltransferase


(Homo sapiens (human))
BDBM50028901
PNG
(7,8-Dichloro-2-ethyl-1,2,3,4-tetrahydro-isoquinoli...)
Show SMILES CCN1CCc2ccc(Cl)c(Cl)c2C1
Show InChI InChI=1S/C11H13Cl2N/c1-2-14-6-5-8-3-4-10(12)11(13)9(8)7-14/h3-4H,2,5-7H2,1H3
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MMDB

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n/an/a 2.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of rabbit adrenal phenylethanolamine N-methyl-transferase


J Med Chem 24: 756-9 (1981)


Article DOI: 10.1021/jm00138a023
BindingDB Entry DOI: 10.7270/Q2DZ08VH
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Phenylethanolamine N-methyltransferase


(Homo sapiens (human))
BDBM50029102
PNG
(7-Chloro-1,2,3,4-tetrahydro-isoquinoline | CHEMBL1...)
Show SMILES Clc1ccc2CCNCc2c1
Show InChI InChI=1S/C9H10ClN/c10-9-2-1-7-3-4-11-6-8(7)5-9/h1-2,5,11H,3-4,6H2
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PubMed
n/an/a 200n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Dissociation constant(Ki) of compound was determined to measure Phenylethanolamine N-methyltransferase inhibitory potency


J Med Chem 23: 506-11 (1980)


Article DOI: 10.1021/jm00179a007
BindingDB Entry DOI: 10.7270/Q2F47N5S
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Phenylethanolamine N-methyltransferase


(Homo sapiens (human))
BDBM50028912
PNG
(2-Benzyl-7,8-dichloro-1,2,3,4-tetrahydro-isoquinol...)
Show SMILES Clc1ccc2CCN(Cc3ccccc3)Cc2c1Cl
Show InChI InChI=1S/C16H15Cl2N/c17-15-7-6-13-8-9-19(11-14(13)16(15)18)10-12-4-2-1-3-5-12/h1-7H,8-11H2
PDB
MMDB

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Article
PubMed
n/an/a 7.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of rabbit adrenal phenylethanolamine N-methyl-transferase


J Med Chem 24: 756-9 (1981)


Article DOI: 10.1021/jm00138a023
BindingDB Entry DOI: 10.7270/Q2DZ08VH
More data for this
Ligand-Target Pair
3D
3D Structure (docked)