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Compile Data Set for Download or QSAR

Found 678 hits with Last Name = 'criscione' and Initial = 'kr'   
Target/Host
(Institution)
LigandTarget/Host
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))
BDBM50554691
PNG
(CHEMBL4764318)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CSCCCNCC2Cc3ccccc3CN2)[C@@H](O)[C@H]1O |r|
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2.10n/an/an/an/an/an/an/an/a


TBA

Assay Description
Competitive inhibition of C-terminal hexahistidine tag in human recombinant PNMT expressed in Escherichia coli assessed as inhibition constant using ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01475
BindingDB Entry DOI: 10.7270/Q2MK6HJQ
More data for this
Ligand-Target Pair
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...


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))
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


(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 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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3.10n/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))
BDBM50554692
PNG
(CHEMBL4751862)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CSCCNCC2Cc3ccc(Cl)cc3CN2)[C@@H](O)[C@H]1O |r|
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3.20n/an/an/an/an/an/an/an/a


TBA

Assay Description
Competitive inhibition of C-terminal hexahistidine tag in human recombinant PNMT expressed in Escherichia coli assessed as inhibition constant using ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01475
BindingDB Entry DOI: 10.7270/Q2MK6HJQ
More data for this
Ligand-Target Pair
Phenylethanolamine N-methyltransferase


(Homo sapiens (Human))
BDBM50554690
PNG
(CHEMBL4782649)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CSCCCNCC2Cc3ccc(Cl)cc3CN2)[C@@H](O)[C@H]1O |r|
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3.30n/an/an/an/an/an/an/an/a


TBA

Assay Description
Competitive inhibition of C-terminal hexahistidine tag in human recombinant PNMT expressed in Escherichia coli assessed as inhibition constant using ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01475
BindingDB Entry DOI: 10.7270/Q2MK6HJQ
More data for this
Ligand-Target Pair
Phenylethanolamine N-methyltransferase


(Homo sapiens (Human))
BDBM50554695
PNG
(CHEMBL4760727)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CSCCCNCC2Cc3ccc(cc3CN2)[N+]([O-])=O)[C@@H](O)[C@H]1O |r|
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3.5n/an/an/an/an/an/an/an/a


TBA

Assay Description
Competitive inhibition of C-terminal hexahistidine tag in human recombinant PNMT expressed in Escherichia coli assessed as inhibition constant using ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01475
BindingDB Entry DOI: 10.7270/Q2MK6HJQ
More data for this
Ligand-Target Pair
Phenylethanolamine N-methyltransferase


(Homo sapiens (Human))
BDBM50554693
PNG
(CHEMBL4800292)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CSCCNCC2Cc3ccc(cc3CN2)[N+]([O-])=O)[C@@H](O)[C@H]1O |r|
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3.80n/an/an/an/an/an/an/an/a


TBA

Assay Description
Competitive inhibition of C-terminal hexahistidine tag in human recombinant PNMT expressed in Escherichia coli assessed as inhibition constant using ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01475
BindingDB Entry DOI: 10.7270/Q2MK6HJQ
More data for this
Ligand-Target Pair
Phenylethanolamine N-methyltransferase


(Homo sapiens (Human))
BDBM50554689
PNG
(CHEMBL4754656)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CSCCCCNCC2Cc3ccccc3CN2)[C@@H](O)[C@H]1O |r|
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3.90n/an/an/an/an/an/an/an/a


TBA

Assay Description
Competitive inhibition of C-terminal hexahistidine tag in human recombinant PNMT expressed in Escherichia coli assessed as inhibition constant using ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01475
BindingDB Entry DOI: 10.7270/Q2MK6HJQ
More data for this
Ligand-Target Pair
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)


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
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)


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))
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


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))
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


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 (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


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
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


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
Phenylethanolamine N-methyltransferase


(Homo sapiens (Human))
BDBM50554685
PNG
(CHEMBL4749263)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CSCCCCCCNCC2Cc3ccccc3CN2)[C@@H](O)[C@H]1O |r|
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18n/an/an/an/an/an/an/an/a


TBA

Assay Description
Competitive inhibition of C-terminal hexahistidine tag in human recombinant PNMT expressed in Escherichia coli assessed as inhibition constant using ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01475
BindingDB Entry DOI: 10.7270/Q2MK6HJQ
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor [16-465]


(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 -43.8n/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))
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...


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
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


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
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


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 (docked)
Phenylethanolamine N-methyltransferase


(Homo sapiens (Human))
BDBM50554694
PNG
(CHEMBL4740168)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CSCCNCC2Cc3ccccc3CN2)[C@@H](O)[C@H]1O |r|
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38n/an/an/an/an/an/an/an/a


TBA

Assay Description
Competitive inhibition of C-terminal hexahistidine tag in human recombinant PNMT expressed in Escherichia coli assessed as inhibition constant using ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01475
BindingDB Entry DOI: 10.7270/Q2MK6HJQ
More data for this
Ligand-Target Pair
Phenylethanolamine N-methyltransferase


(Homo sapiens (Human))
BDBM50554681
PNG
(CHEMBL4795252)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CSCCCNC(=O)C2Cc3ccccc3CN2)[C@@H](O)[C@H]1O |r|
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46n/an/an/an/an/an/an/an/a


TBA

Assay Description
Competitive inhibition of C-terminal hexahistidine tag in human recombinant PNMT expressed in Escherichia coli assessed as inhibition constant using ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01475
BindingDB Entry DOI: 10.7270/Q2MK6HJQ
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


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
3D
3D Structure (crystal)
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...


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 (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


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 (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
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 (docked)
Phenylethanolamine N-methyltransferase


(Bos taurus (bovine))
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



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
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


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
Phenylethanolamine N-methyltransferase


(Homo sapiens (Human))
BDBM50554684
PNG
(CHEMBL4796664)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CSCCCCCNCC2Cc3ccccc3CN2)[C@@H](O)[C@H]1O |r|
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57n/an/an/an/an/an/an/an/a


TBA

Assay Description
Competitive inhibition of C-terminal hexahistidine tag in human recombinant PNMT expressed in Escherichia coli assessed as inhibition constant using ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01475
BindingDB Entry DOI: 10.7270/Q2MK6HJQ
More data for this
Ligand-Target Pair
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


J Med Chem 48: 1806-12 (2005)


Article DOI: 10.1021/jm049594x
BindingDB Entry DOI: 10.7270/Q2TX3DW4
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...


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))
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


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


(Bos taurus (bovine))
BDBM50227503
PNG
(3-Methyl-1,2,3,4-tetrahydro-benzo[4,5]thieno[3,2-c...)
Show SMILES CC1Cc2sc3ccccc3c2CN1
Show InChI InChI=1S/C12H13NS/c1-8-6-12-10(7-13-8)9-4-2-3-5-11(9)14-12/h2-5,8,13H,6-7H2,1H3
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67n/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
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


J Med Chem 49: 2939-52 (2006)


Article DOI: 10.1021/jm051262k
BindingDB Entry DOI: 10.7270/Q2K64HQ3
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)


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
Phenylethanolamine N-methyltransferase


(Homo sapiens (Human))
BDBM50554682
PNG
(CHEMBL4789060)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CSCCCNC(=O)C2Cc3ccc(cc3CN2)[N+]([O-])=O)[C@@H](O)[C@H]1O |r|
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70n/an/an/an/an/an/an/an/a


TBA

Assay Description
Competitive inhibition of C-terminal hexahistidine tag in human recombinant PNMT expressed in Escherichia coli assessed as inhibition constant using ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01475
BindingDB Entry DOI: 10.7270/Q2MK6HJQ
More data for this
Ligand-Target Pair
Phenylethanolamine N-methyltransferase


(Homo sapiens (Human))
BDBM50554688
PNG
(CHEMBL4791266)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CSCCNC(=O)C2Cc3ccc(Cl)cc3CN2)[C@@H](O)[C@H]1O |r|
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71n/an/an/an/an/an/an/an/a


TBA

Assay Description
Competitive inhibition of C-terminal hexahistidine tag in human recombinant PNMT expressed in Escherichia coli assessed as inhibition constant using ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01475
BindingDB Entry DOI: 10.7270/Q2MK6HJQ
More data for this
Ligand-Target Pair
Phenylethanolamine N-methyltransferase


(Bos taurus (bovine))
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



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
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


J Med Chem 48: 1806-12 (2005)


Article DOI: 10.1021/jm049594x
BindingDB Entry DOI: 10.7270/Q2TX3DW4
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


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 (docked)
Phenylethanolamine N-methyltransferase


(Homo sapiens (Human))
BDBM50554680
PNG
(CHEMBL4791373)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CSCCNC(=O)C2Cc3ccc(cc3CN2)[N+]([O-])=O)[C@@H](O)[C@H]1O |r|
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86n/an/an/an/an/an/an/an/a


TBA

Assay Description
Competitive inhibition of C-terminal hexahistidine tag in human recombinant PNMT expressed in Escherichia coli assessed as inhibition constant using ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01475
BindingDB Entry DOI: 10.7270/Q2MK6HJQ
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)


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
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


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))
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


J Med Chem 49: 2939-52 (2006)


Article DOI: 10.1021/jm051262k
BindingDB Entry DOI: 10.7270/Q2K64HQ3
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


J Med Chem 48: 1806-12 (2005)


Article DOI: 10.1021/jm049594x
BindingDB Entry DOI: 10.7270/Q2TX3DW4
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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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


J Med Chem 48: 1806-12 (2005)


Article DOI: 10.1021/jm049594x
BindingDB Entry DOI: 10.7270/Q2TX3DW4
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
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