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Compile Data Set for Download or QSAR

Found 275 hits Enz. Inhib. hit(s) with Target = 'Phenylethanolamine N-methyltransferase' AND taxid = 9606   
Target
(Institution)
LigandTarget
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
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


Citation and Details
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)

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)

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 -50.5n/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...


Citation and Details
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)


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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


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


(Homo sapiens (human))
BDBM50081952
PNG
(((R)-7-Bromo-1,2,3,4-tetrahydro-isoquinolin-3-yl)-...)
Show SMILES OC[C@H]1Cc2ccc(Br)cc2CN1
Show InChI InChI=1S/C10H12BrNO/c11-9-2-1-7-4-10(6-13)12-5-8(7)3-9/h1-3,10,12-13H,4-6H2/t10-/m1/s1
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4.90n/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
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


(Homo sapiens (human))
BDBM50100949
PNG
((7-Bromo-1,2,3,4-tetrahydro-isoquinolin-3-yl)-meth...)
Show SMILES OCC1Cc2ccc(Br)cc2CN1
Show InChI InChI=1S/C10H12BrNO/c11-9-2-1-7-4-10(6-13)12-5-8(7)3-9/h1-3,10,12-13H,4-6H2
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12n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Binding affinity against Human phenylethanolamine N-methyltransferase


Citation and Details
More data for this
Ligand-Target Pair
Phenylethanolamine N-methyltransferase


(Homo sapiens (human))
BDBM50077544
PNG
((S)-3-Methyl-7-nitro-1,2,3,4-tetrahydro-isoquinoli...)
Show SMILES C[C@H]1Cc2ccc(cc2CN1)[N+]([O-])=O
Show InChI InChI=1S/C10H12N2O2/c1-7-4-8-2-3-10(12(13)14)5-9(8)6-11-7/h2-3,5,7,11H,4,6H2,1H3/t7-/m0/s1
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16n/an/an/an/an/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
Inhibition of human PNMT by radiochemical assay


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


(Homo sapiens (human))
BDBM50174121
PNG
(7-bromo-3-methyl-1,2,3,4-tetrahydroisoquinoline | ...)
Show SMILES CC1Cc2ccc(Br)cc2CN1
Show InChI InChI=1S/C10H12BrN/c1-7-4-8-2-3-10(11)5-9(8)6-12-7/h2-3,5,7,12H,4,6H2,1H3
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17n/an/an/an/an/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
Inhibition of human PNMT by radiochemical assay


Citation and Details
More data for this
Ligand-Target Pair
Phenylethanolamine N-methyltransferase


(Homo sapiens (human))
BDBM50174121
PNG
(7-bromo-3-methyl-1,2,3,4-tetrahydroisoquinoline | ...)
Show SMILES CC1Cc2ccc(Br)cc2CN1
Show InChI InChI=1S/C10H12BrN/c1-7-4-8-2-3-10(11)5-9(8)6-12-7/h2-3,5,7,12H,4,6H2,1H3
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17n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibitory activity against human PNMT


Citation and Details
More data for this
Ligand-Target Pair
Phenylethanolamine N-methyltransferase


(Homo sapiens (human))
BDBM50077537
PNG
((+)-(7-nitro-1,2,3,4-tetrahydroisoquinolin-3-yl)me...)
Show SMILES OCC1Cc2ccc(cc2CN1)[N+]([O-])=O
Show InChI InChI=1S/C10H12N2O3/c13-6-9-3-7-1-2-10(12(14)15)4-8(7)5-11-9/h1-2,4,9,11,13H,3,5-6H2
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17n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of wild type human PNMT


Citation and Details
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
Dissociation constant(Ki) of compound was determined to measure Phenylethanolamine N-methyltransferase inhibitory potency


J Med Chem 23: 506-11 (1980)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Phenylethanolamine N-methyltransferase


(Homo sapiens (human))
BDBM13027
PNG
(3-(hydroxymethyl)-N-(2,2,2-trifluoroethyl)-1,2,3,4...)
Show SMILES OCC1Cc2ccc(cc2CN1)S(=O)(=O)NCC(F)(F)F
Show InChI InChI=1S/C12H15F3N2O3S/c13-12(14,15)7-17-21(19,20)11-2-1-8-3-10(6-18)16-5-9(8)4-11/h1-2,4,10,16-18H,3,5-7H2
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23 -45.4n/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...


Citation and Details
More data for this
Ligand-Target Pair
Phenylethanolamine N-methyltransferase


(Homo sapiens (human))
BDBM13027
PNG
(3-(hydroxymethyl)-N-(2,2,2-trifluoroethyl)-1,2,3,4...)
Show SMILES OCC1Cc2ccc(cc2CN1)S(=O)(=O)NCC(F)(F)F
Show InChI InChI=1S/C12H15F3N2O3S/c13-12(14,15)7-17-21(19,20)11-2-1-8-3-10(6-18)16-5-9(8)4-11/h1-2,4,10,16-18H,3,5-7H2
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23n/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


Citation and Details
More data for this
Ligand-Target Pair
Phenylethanolamine N-methyltransferase


(Homo sapiens (human))
BDBM50240934
PNG
(3-(hydroxymethyl)-N-(3,3,3-trifluoropropyl)-1,2,3,...)
Show SMILES OCC1Cc2ccc(cc2CN1)S(=O)(=O)NCCC(F)(F)F
Show InChI InChI=1S/C13H17F3N2O3S/c14-13(15,16)3-4-18-22(20,21)12-2-1-9-5-11(8-19)17-7-10(9)6-12/h1-2,6,11,17-19H,3-5,7-8H2
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28n/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


Citation and Details
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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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)

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


J Med Chem 23: 506-11 (1980)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Phenylethanolamine N-methyltransferase


(Homo sapiens (human))
BDBM13028
PNG
(3-(fluoromethyl)-N-(3,3,3-trifluoropropyl)-1,2,3,4...)
Show SMILES FCC1Cc2ccc(cc2CN1)S(=O)(=O)NCCC(F)(F)F
Show InChI InChI=1S/C13H16F4N2O2S/c14-7-11-5-9-1-2-12(6-10(9)8-18-11)22(20,21)19-4-3-13(15,16)17/h1-2,6,11,18-19H,3-5,7-8H2
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35n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of wild type human PNMT


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


(Homo sapiens (human))
BDBM13025
PNG
(7-sulfonamide-THIQ 15 | CHEMBL176112 | N-(4-chloro...)
Show SMILES OCC1Cc2ccc(cc2CN1)S(=O)(=O)Nc1ccc(Cl)cc1
Show InChI InChI=1S/C16H17ClN2O3S/c17-13-2-4-14(5-3-13)19-23(21,22)16-6-1-11-7-15(10-20)18-9-12(11)8-16/h1-6,8,15,18-20H,7,9-10H2
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39n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of wild type human PNMT


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


(Homo sapiens (human))
BDBM50276413
PNG
(7-isothiocyanatotetrahydroisoquinoline | CHEMBL459...)
Show SMILES S=C=Nc1ccc2CCNCc2c1
Show InChI InChI=1S/C10H10N2S/c13-7-12-10-2-1-8-3-4-11-6-9(8)5-10/h1-2,5,11H,3-4,6H2
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40n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of phenylethanolamine from human PNMT by competitive inhibition assay


Citation and Details
More data for this
Ligand-Target Pair
Phenylethanolamine N-methyltransferase


(Homo sapiens (human))
BDBM14060
PNG
(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
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40n/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)
Phenylethanolamine N-methyltransferase


(Homo sapiens (human))
BDBM13024
PNG
(7-sulfonamide-THIQ 14 | CHEMBL290890 | N-(4-chloro...)
Show SMILES FCC1Cc2ccc(cc2CN1)S(=O)(=O)Nc1ccc(Cl)cc1
Show InChI InChI=1S/C16H16ClFN2O2S/c17-13-2-4-14(5-3-13)20-23(21,22)16-6-1-11-7-15(9-18)19-10-12(11)8-16/h1-6,8,15,19-20H,7,9-10H2
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46n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of wild type human PNMT


Citation and Details
More data for this
Ligand-Target Pair
Phenylethanolamine N-methyltransferase


(Homo sapiens (human))
BDBM50077537
PNG
((+)-(7-nitro-1,2,3,4-tetrahydroisoquinolin-3-yl)me...)
Show SMILES OCC1Cc2ccc(cc2CN1)[N+]([O-])=O
Show InChI InChI=1S/C10H12N2O3/c13-6-9-3-7-1-2-10(12(14)15)4-8(7)5-11-9/h1-2,4,9,11,13H,3,5-6H2
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47n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Binding affinity against Human phenylethanolamine N-methyltransferase


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


(Homo sapiens (human))
BDBM50276413
PNG
(7-isothiocyanatotetrahydroisoquinoline | CHEMBL459...)
Show SMILES S=C=Nc1ccc2CCNCc2c1
Show InChI InChI=1S/C10H10N2S/c13-7-12-10-2-1-8-3-4-11-6-9(8)5-10/h1-2,5,11H,3-4,6H2
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50n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to wild type human PNMT by liquid scintillation spectrometry in presence of [3H]AdoMet


Citation and Details
More data for this
Ligand-Target Pair
Phenylethanolamine N-methyltransferase


(Homo sapiens (human))
BDBM13023
PNG
(3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-7...)
Show SMILES NS(=O)(=O)c1ccc2CC(CO)NCc2c1
Show InChI InChI=1S/C10H14N2O3S/c11-16(14,15)10-2-1-7-3-9(6-13)12-5-8(7)4-10/h1-2,4,9,12-13H,3,5-6H2,(H2,11,14,15)
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52n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibitory activity against human PNMT


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


(Homo sapiens (human))
BDBM13023
PNG
(3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-7...)
Show SMILES NS(=O)(=O)c1ccc2CC(CO)NCc2c1
Show InChI InChI=1S/C10H14N2O3S/c11-16(14,15)10-2-1-7-3-9(6-13)12-5-8(7)4-10/h1-2,4,9,12-13H,3,5-6H2,(H2,11,14,15)
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52 -43.2n/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...


Citation and Details
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)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Phenylethanolamine N-methyltransferase


(Homo sapiens (human))
BDBM13023
PNG
(3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-7...)
Show SMILES NS(=O)(=O)c1ccc2CC(CO)NCc2c1
Show InChI InChI=1S/C10H14N2O3S/c11-16(14,15)10-2-1-7-3-9(6-13)12-5-8(7)4-10/h1-2,4,9,12-13H,3,5-6H2,(H2,11,14,15)
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52n/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


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


(Homo sapiens (human))
BDBM50072977
PNG
(7-Bromo-1,2,3,4-tetrahydro-isoquinoline | 7-bromo-...)
Show SMILES Brc1ccc2CCNCc2c1
Show InChI InChI=1S/C9H10BrN/c10-9-2-1-7-3-4-11-6-8(7)5-9/h1-2,5,11H,3-4,6H2
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56n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Binding affinity to human PNMT


Citation and Details
More data for this
Ligand-Target Pair
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)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Phenylethanolamine N-methyltransferase


(Homo sapiens (human))
BDBM50163104
PNG
((R)-3-Fluoromethyl-1,2,3,4-tetrahydro-isoquinoline...)
Show SMILES FC[C@H]1Cc2ccc(cc2CN1)S(=O)(=O)NCC(F)(F)F
Show InChI InChI=1S/C12H14F4N2O2S/c13-5-10-3-8-1-2-11(4-9(8)6-17-10)21(19,20)18-7-12(14,15)16/h1-2,4,10,17-18H,3,5-7H2/t10-/m1/s1
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61n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
In vitro binding affinity against recombinant human Phenylethanolamine N-methyltransferase expressed in E. coli using [methyl-3H]-AdoMet


Citation and Details
More data for this
Ligand-Target Pair
Phenylethanolamine N-methyltransferase


(Homo sapiens (human))
BDBM13025
PNG
(7-sulfonamide-THIQ 15 | CHEMBL176112 | N-(4-chloro...)
Show SMILES OCC1Cc2ccc(cc2CN1)S(=O)(=O)Nc1ccc(Cl)cc1
Show InChI InChI=1S/C16H17ClN2O3S/c17-13-2-4-14(5-3-13)19-23(21,22)16-6-1-11-7-15(10-20)18-9-12(11)8-16/h1-6,8,15,18-20H,7,9-10H2
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63 -42.8n/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...


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


(Homo sapiens (human))
BDBM13025
PNG
(7-sulfonamide-THIQ 15 | CHEMBL176112 | N-(4-chloro...)
Show SMILES OCC1Cc2ccc(cc2CN1)S(=O)(=O)Nc1ccc(Cl)cc1
Show InChI InChI=1S/C16H17ClN2O3S/c17-13-2-4-14(5-3-13)19-23(21,22)16-6-1-11-7-15(10-20)18-9-12(11)8-16/h1-6,8,15,18-20H,7,9-10H2
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63n/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


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


(Homo sapiens (human))
BDBM50186678
PNG
((+/-)-3-difluoromethyl-7-trifluoromethyl-1,2,3,4-t...)
Show SMILES FC(F)C1Cc2ccc(cc2CN1)C(F)(F)F
Show InChI InChI=1S/C11H10F5N/c12-10(13)9-4-6-1-2-8(11(14,15)16)3-7(6)5-17-9/h1-3,9-10,17H,4-5H2
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67n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Binding affinity to human PNMT


Citation and Details
More data for this
Ligand-Target Pair
Phenylethanolamine N-methyltransferase


(Homo sapiens (human))
BDBM50080520
PNG
(3-Fluoromethyl-7-iodo-1,2,3,4-tetrahydro-isoquinol...)
Show SMILES FCC1Cc2ccc(I)cc2CN1
Show InChI InChI=1S/C10H11FIN/c11-5-10-4-7-1-2-9(12)3-8(7)6-13-10/h1-3,10,13H,4-6H2
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70n/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
Phenylethanolamine N-methyltransferase


(Homo sapiens (human))
BDBM50077543
PNG
(3-Methyl-7-nitro-1,2,3,4-tetrahydro-isoquinoline |...)
Show SMILES CC1Cc2ccc(cc2CN1)[N+]([O-])=O
Show InChI InChI=1S/C10H12N2O2/c1-7-4-8-2-3-10(12(13)14)5-9(8)6-11-7/h2-3,5,7,11H,4,6H2,1H3
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72n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibitory activity against human PNMT


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


(Homo sapiens (human))
BDBM50163109
PNG
((R)-3-Fluoromethyl-1,2,3,4-tetrahydro-isoquinoline...)
Show SMILES NS(=O)(=O)c1ccc2C[C@H](CF)NCc2c1
Show InChI InChI=1S/C10H13FN2O2S/c11-5-9-3-7-1-2-10(16(12,14)15)4-8(7)6-13-9/h1-2,4,9,13H,3,5-6H2,(H2,12,14,15)/t9-/m1/s1
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72n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
In vitro binding affinity against recombinant human Phenylethanolamine N-methyltransferase expressed in E. coli using [methyl-3H]-AdoMet


Citation and Details
More data for this
Ligand-Target Pair
Phenylethanolamine N-methyltransferase


(Homo sapiens (human))
BDBM50100952
PNG
(1-(2,3-Dichloro-phenyl)-ethylamine | 2,3-dichloro-...)
Show SMILES CC(N)c1cccc(Cl)c1Cl
Show InChI InChI=1S/C8H9Cl2N/c1-5(11)6-3-2-4-7(9)8(6)10/h2-5H,11H2,1H3
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90n/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
Phenylethanolamine N-methyltransferase


(Homo sapiens (human))
BDBM14060
PNG
(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
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93n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibitory activity against human PNMT


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


(Homo sapiens (human))
BDBM50186676
PNG
((+/-)-3-difluoromethyl-7-bromo-1,2,3,4-tetrahydroi...)
Show SMILES FC(F)C1Cc2ccc(Br)cc2CN1
Show InChI InChI=1S/C10H10BrF2N/c11-8-2-1-6-4-9(10(12)13)14-5-7(6)3-8/h1-3,9-10,14H,4-5H2
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94n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Binding affinity to human PNMT


Citation and Details
More data for this
Ligand-Target Pair
Phenylethanolamine N-methyltransferase


(Homo sapiens (human))
BDBM50163108
PNG
((3R)-3-(FLUOROMETHYL)-N-(3,3,3-TRIFLUOROPROPYL)-1,...)
Show SMILES FC[C@H]1Cc2ccc(cc2CN1)S(=O)(=O)NCCC(F)(F)F
Show InChI InChI=1S/C13H16F4N2O2S/c14-7-11-5-9-1-2-12(6-10(9)8-18-11)22(20,21)19-4-3-13(15,16)17/h1-2,6,11,18-19H,3-5,7-8H2/t11-/m1/s1
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99n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
In vitro binding affinity against recombinant human Phenylethanolamine N-methyltransferase expressed in E. coli using [methyl-3H]-AdoMet


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


(Homo sapiens (human))
BDBM50081954
PNG
((R)-3-Fluoromethyl-1,2,3,4-tetrahydro-isoquinoline...)
Show SMILES FC[C@H]1Cc2ccc(cc2CN1)S(=O)(=O)Nc1ccc(Cl)cc1
Show InChI InChI=1S/C16H16ClFN2O2S/c17-13-2-4-14(5-3-13)20-23(21,22)16-6-1-11-7-15(9-18)19-10-12(11)8-16/h1-6,8,15,19-20H,7,9-10H2/t15-/m1/s1
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Article
PubMed
110n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
In vitro binding affinity against recombinant human Phenylethanolamine N-methyltransferase expressed in E. coli using [methyl-3H]-AdoMet


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


(Homo sapiens (human))
BDBM13017
PNG
(1,2,3,4-tetrahydroisoquinoline-7-sulfonamide | CHE...)
Show SMILES NS(=O)(=O)c1ccc2CCNCc2c1
Show InChI InChI=1S/C9H12N2O2S/c10-14(12,13)9-2-1-7-3-4-11-6-8(7)5-9/h1-2,5,11H,3-4,6H2,(H2,10,12,13)
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120n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to wild type human PNMT by liquid scintillation spectrometry in presence of [3H]AdoMet


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


(Homo sapiens (human))
BDBM13017
PNG
(1,2,3,4-tetrahydroisoquinoline-7-sulfonamide | CHE...)
Show SMILES NS(=O)(=O)c1ccc2CCNCc2c1
Show InChI InChI=1S/C9H12N2O2S/c10-14(12,13)9-2-1-7-3-4-11-6-8(7)5-9/h1-2,5,11H,3-4,6H2,(H2,10,12,13)
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120n/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)
Phenylethanolamine N-methyltransferase


(Homo sapiens (human))
BDBM50072991
PNG
(7-Nitro-1,2,3,4-tetrahydro-isoquinoline | 7-nitro-...)
Show SMILES [O-][N+](=O)c1ccc2CCNCc2c1
Show InChI InChI=1S/C9H10N2O2/c12-11(13)9-2-1-7-3-4-10-6-8(7)5-9/h1-2,5,10H,3-4,6H2
PDB
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PubMed
120n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Binding affinity to human PNMT


Citation and Details
More data for this
Ligand-Target Pair
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