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Compile Data Set for Download or QSAR

Found 295 hits of affinity data for UniProtKB/TrEMBL: P11086   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
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))
BDBM50554691
PNG
(CHEMBL4764318)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CSCCCNCC2Cc3ccccc3CN2)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C23H31N7O3S/c24-21-18-22(28-12-27-21)30(13-29-18)23-20(32)19(31)17(33-23)11-34-7-3-6-25-10-16-8-14-4-1-2-5-15(14)9-26-16/h1-2,4-5,12-13,16-17,19-20,23,25-26,31-32H,3,6-11H2,(H2,24,27,28)/t16?,17-,19-,20-,23-/m1/s1
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2.10n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


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


J Med Chem 63: 13878-13898 (2020)

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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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


(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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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
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
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
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 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
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))
BDBM50554692
PNG
(CHEMBL4751862)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CSCCNCC2Cc3ccc(Cl)cc3CN2)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C22H28ClN7O3S/c23-14-2-1-12-6-15(26-7-13(12)5-14)8-25-3-4-34-9-16-18(31)19(32)22(33-16)30-11-29-17-20(24)27-10-28-21(17)30/h1-2,5,10-11,15-16,18-19,22,25-26,31-32H,3-4,6-9H2,(H2,24,27,28)/t15?,16-,18-,19-,22-/m1/s1
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3.20n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


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


J Med Chem 63: 13878-13898 (2020)

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
Show InChI InChI=1S/C23H30ClN7O3S/c24-15-3-2-13-7-16(27-8-14(13)6-15)9-26-4-1-5-35-10-17-19(32)20(33)23(34-17)31-12-30-18-21(25)28-11-29-22(18)31/h2-3,6,11-12,16-17,19-20,23,26-27,32-33H,1,4-5,7-10H2,(H2,25,28,29)/t16?,17-,19-,20-,23-/m1/s1
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3.30n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


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


J Med Chem 63: 13878-13898 (2020)

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
Show InChI InChI=1S/C23H30N8O5S/c24-21-18-22(28-11-27-21)30(12-29-18)23-20(33)19(32)17(36-23)10-37-5-1-4-25-9-15-6-13-2-3-16(31(34)35)7-14(13)8-26-15/h2-3,7,11-12,15,17,19-20,23,25-26,32-33H,1,4-6,8-10H2,(H2,24,27,28)/t15?,17-,19-,20-,23-/m1/s1
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3.5n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


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


J Med Chem 63: 13878-13898 (2020)

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
Show InChI InChI=1S/C22H28N8O5S/c23-20-17-21(27-10-26-20)29(11-28-17)22-19(32)18(31)16(35-22)9-36-4-3-24-8-14-5-12-1-2-15(30(33)34)6-13(12)7-25-14/h1-2,6,10-11,14,16,18-19,22,24-25,31-32H,3-5,7-9H2,(H2,23,26,27)/t14?,16-,18-,19-,22-/m1/s1
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3.80n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


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


J Med Chem 63: 13878-13898 (2020)

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
Show InChI InChI=1S/C24H33N7O3S/c25-22-19-23(29-13-28-22)31(14-30-19)24-21(33)20(32)18(34-24)12-35-8-4-3-7-26-11-17-9-15-5-1-2-6-16(15)10-27-17/h1-2,5-6,13-14,17-18,20-21,24,26-27,32-33H,3-4,7-12H2,(H2,25,28,29)/t17?,18-,20-,21-,24-/m1/s1
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3.90n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


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


J Med Chem 63: 13878-13898 (2020)

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))
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


J Med Chem 50: 4845-53 (2007)


Article DOI: 10.1021/jm0703385
BindingDB Entry DOI: 10.7270/Q2ZC82KK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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
Show InChI InChI=1S/C26H37N7O3S/c27-24-21-25(31-15-30-24)33(16-32-21)26-23(35)22(34)20(36-26)14-37-10-6-2-1-5-9-28-13-19-11-17-7-3-4-8-18(17)12-29-19/h3-4,7-8,15-16,19-20,22-23,26,28-29,34-35H,1-2,5-6,9-14H2,(H2,27,30,31)/t19?,20-,22-,23-,26-/m1/s1
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18n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


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


J Med Chem 63: 13878-13898 (2020)

More data for this
Ligand-Target Pair
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)
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))
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))
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


J Med Chem 50: 4845-53 (2007)


Article DOI: 10.1021/jm0703385
BindingDB Entry DOI: 10.7270/Q2ZC82KK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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
Show InChI InChI=1S/C22H29N7O3S/c23-20-17-21(27-11-26-20)29(12-28-17)22-19(31)18(30)16(32-22)10-33-6-5-24-9-15-7-13-3-1-2-4-14(13)8-25-15/h1-4,11-12,15-16,18-19,22,24-25,30-31H,5-10H2,(H2,23,26,27)/t15?,16-,18-,19-,22-/m1/s1
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38n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


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


J Med Chem 63: 13878-13898 (2020)

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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39n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of wild type human PNMT


J Med Chem 50: 4845-53 (2007)


Article DOI: 10.1021/jm0703385
BindingDB Entry DOI: 10.7270/Q2ZC82KK
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


Bioorg Med Chem Lett 19: 1071-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.014
BindingDB Entry DOI: 10.7270/Q2ZS2WCP
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


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))
BDBM50554681
PNG
(CHEMBL4795252)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CSCCCNC(=O)C2Cc3ccccc3CN2)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C23H29N7O4S/c24-20-17-21(28-11-27-20)30(12-29-17)23-19(32)18(31)16(34-23)10-35-7-3-6-25-22(33)15-8-13-4-1-2-5-14(13)9-26-15/h1-2,4-5,11-12,15-16,18-19,23,26,31-32H,3,6-10H2,(H,25,33)(H2,24,27,28)/t15?,16-,18-,19-,23-/m1/s1
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46n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


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


J Med Chem 63: 13878-13898 (2020)

More data for this
Ligand-Target Pair
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


J Med Chem 50: 4845-53 (2007)


Article DOI: 10.1021/jm0703385
BindingDB Entry DOI: 10.7270/Q2ZC82KK
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))
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


Bioorg Med Chem Lett 19: 1071-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.014
BindingDB Entry DOI: 10.7270/Q2ZS2WCP
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


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))
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))
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))
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))
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
Show InChI InChI=1S/C25H35N7O3S/c26-23-20-24(30-14-29-23)32(15-31-20)25-22(34)21(33)19(35-25)13-36-9-5-1-4-8-27-12-18-10-16-6-2-3-7-17(16)11-28-18/h2-3,6-7,14-15,18-19,21-22,25,27-28,33-34H,1,4-5,8-13H2,(H2,26,29,30)/t18?,19-,21-,22-,25-/m1/s1
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57n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


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


J Med Chem 63: 13878-13898 (2020)

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)


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))
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


(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))
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
Show InChI InChI=1S/C23H28N8O6S/c24-20-17-21(28-10-27-20)30(11-29-17)23-19(33)18(32)16(37-23)9-38-5-1-4-25-22(34)15-7-12-2-3-14(31(35)36)6-13(12)8-26-15/h2-3,6,10-11,15-16,18-19,23,26,32-33H,1,4-5,7-9H2,(H,25,34)(H2,24,27,28)/t15?,16-,18-,19-,23-/m1/s1
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70n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


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


J Med Chem 63: 13878-13898 (2020)

More data for this
Ligand-Target Pair
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