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PDB code 2G8N

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 4 hits Enzyme Inhibition Constant Data   
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

  (282/282 = 100%)
(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=1/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)

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

  (282/282 = 100%)
(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=1/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)

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

  (282/282 = 100%)
(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=1/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)

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

  (237/279 = 85%)
(Bos taurus (bovine))
BDBM50009672
PNG
(AdoHcy | CHEMBL418052 | S-(5'-adenosyl)-L-homocyst...)
Show SMILES N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)=O
Show InChI InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1
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2.90E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition constant was evaluated against PNMT


J Med Chem 28: 478-82 (1985)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Similar Ligands in BindingDB*

Found 47 hits Enzyme Inhibition Constant Data.   
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

  (282/282 = 100%)
(Homo sapiens (human))
BDBM13023
PNG
(3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-7...)
Show SMILES NS(=O)(=O)c1ccc2CC(CO)NCc2c1
Show InChI InChI=1/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)

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

  (282/282 = 100%)
(Homo sapiens (human))
BDBM13023
PNG
(3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-7...)
Show SMILES NS(=O)(=O)c1ccc2CC(CO)NCc2c1
Show InChI InChI=1/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)

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

  (282/282 = 100%)
(Homo sapiens (human))
BDBM13023
PNG
(3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-7...)
Show SMILES NS(=O)(=O)c1ccc2CC(CO)NCc2c1
Show InChI InChI=1/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)

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

  (282/282 = 100%)
(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


J Med Chem 48: 7243-52 (2005)

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

  (282/282 = 100%)
(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


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

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

  (282/282 = 100%)
(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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280n/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)

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

  (282/282 = 100%)
(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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280n/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)

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

  (237/279 = 85%)
(Bos taurus (bovine))
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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280n/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)

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

  (282/282 = 100%)
(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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280n/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)

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

  (282/282 = 100%)
(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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280 -38.9n/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)

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

  (282/282 = 100%)
(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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280n/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)

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

  (282/282 = 100%)
(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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280n/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)

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

  (237/279 = 85%)
(Bos taurus (bovine))
BDBM13023
PNG
(3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-7...)
Show SMILES NS(=O)(=O)c1ccc2CC(CO)NCc2c1
Show InChI InChI=1/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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340n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


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


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

More data for this
Ligand-Target Pair
Phenylethanolamine N-methyltransferase

  (237/279 = 85%)
(Bos taurus (bovine))
BDBM13023
PNG
(3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-7...)
Show SMILES NS(=O)(=O)c1ccc2CC(CO)NCc2c1
Show InChI InChI=1/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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340n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


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


J Med Chem 42: 3315-23 (1999)

More data for this
Ligand-Target Pair
Phenylethanolamine N-methyltransferase

  (237/279 = 85%)
(Bos taurus (bovine))
BDBM13023
PNG
(3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-7...)
Show SMILES NS(=O)(=O)c1ccc2CC(CO)NCc2c1
Show InChI InChI=1/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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340n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibition of bovine adrenal Phenylethanolamine N-Methyltransferase


J Med Chem 42: 1982-90 (1999)

More data for this
Ligand-Target Pair
Phenylethanolamine N-methyltransferase

  (237/279 = 85%)
(Bos taurus (bovine))
BDBM13023
PNG
(3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-7...)
Show SMILES NS(=O)(=O)c1ccc2CC(CO)NCc2c1
Show InChI InChI=1/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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340n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Affinity for bovine Phenylethanolamine N-Methyltransferase


J Med Chem 42: 3588-601 (1999)

More data for this
Ligand-Target Pair
Phenylethanolamine N-methyltransferase

  (237/279 = 85%)
(Bos taurus (bovine))
BDBM13023
PNG
(3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-7...)
Show SMILES NS(=O)(=O)c1ccc2CC(CO)NCc2c1
Show InChI InChI=1/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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340n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


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


J Med Chem 44: 2849-56 (2001)

More data for this
Ligand-Target Pair
Phenylethanolamine N-methyltransferase

  (237/279 = 85%)
(Bos taurus (bovine))
BDBM13023
PNG
(3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-7...)
Show SMILES NS(=O)(=O)c1ccc2CC(CO)NCc2c1
Show InChI InChI=1/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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340n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


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


J Med Chem 42: 4351-61 (1999)

More data for this
Ligand-Target Pair
Phenylethanolamine N-methyltransferase

  (237/279 = 85%)
(Bos taurus (bovine))
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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550n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


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


J Med Chem 42: 1982-90 (1999)

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

  (237/279 = 85%)
(Bos taurus (bovine))
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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550n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against bovine adrenal phenylethanolamine N-methyl-transferase (PNMT)


J Med Chem 42: 118-34 (1999)

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

  (237/279 = 85%)
(Bos taurus (bovine))
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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550n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibition of Phenylethanolamine N-methyltransferase (PNMT)


J Med Chem 40: 3997-4005 (1998)

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

  (237/279 = 85%)
(Bos taurus (bovine))
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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550n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
In vitro inhibition of bovine phenylethylamine N-methyl-transferase (PNMT) using radiochemical assay.


J Med Chem 30: 2208-16 (1988)

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

  (237/279 = 85%)
(Bos taurus (bovine))
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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560n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


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


J Med Chem 42: 4351-61 (1999)

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

  (237/279 = 85%)
(Bos taurus (bovine))
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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560n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Affinity for bovine Phenylethanolamine N-Methyltransferase


J Med Chem 42: 3588-601 (1999)

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

  (237/279 = 85%)
(Bos taurus (bovine))
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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560 -37.1n/an/an/an/an/a8.037



University of Queensland



Assay Description
Enzyme activity is determined by measuring the amount of 3H incorporated into the substrate during the reaction. AdoMet/[methyl-3H]AdoMet serves as a...


J Med Chem 47: 37-44 (2004)

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

  (237/279 = 85%)
(Bos taurus (bovine))
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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560n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


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


J Med Chem 44: 2849-56 (2001)

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

  (237/279 = 85%)
(Bos taurus (bovine))
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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560n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


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


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

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

  (237/279 = 85%)
(Bos taurus (bovine))
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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560n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


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


J Med Chem 42: 3315-23 (1999)

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

  (282/282 = 100%)
(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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580n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


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


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

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

  (282/282 = 100%)
(Homo sapiens (human))
BDBM13023
PNG
(3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-7...)
Show SMILES NS(=O)(=O)c1ccc2CC(CO)NCc2c1
Show InChI InChI=1/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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2.10E+3n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


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


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

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

  (282/282 = 100%)
(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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2.84E+3n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to human free PNMT


J Med Chem 48: 7243-52 (2005)

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

  (237/279 = 85%)
(Bos taurus (bovine))
BDBM13016
PNG
(1,2,3,4-tetrahydroisoquinoline | CHEMBL14346 | THI...)
Show SMILES C1Cc2ccccc2CN1
Show InChI InChI=1S/C9H11N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4,10H,5-7H2
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5.00E+3n/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)

More data for this
Ligand-Target Pair
Phenylethanolamine N-methyltransferase

  (282/282 = 100%)
(Homo sapiens (human))
BDBM13016
PNG
(1,2,3,4-tetrahydroisoquinoline | CHEMBL14346 | THI...)
Show SMILES C1Cc2ccccc2CN1
Show InChI InChI=1S/C9H11N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4,10H,5-7H2
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5.80E+3 -31.1n/an/an/an/an/a8.037



University of Kansas



Assay Description
Enzyme activity is determined by measuring the amount of 3H incorporated into the substrate during the reaction. AdoMet/[methyl-3H]AdoMet serves as a...


J Med Chem 49: 5424-33 (2006)

More data for this
Ligand-Target Pair
Phenylethanolamine N-methyltransferase

  (282/282 = 100%)
(Homo sapiens (human))
BDBM13016
PNG
(1,2,3,4-tetrahydroisoquinoline | CHEMBL14346 | THI...)
Show SMILES C1Cc2ccccc2CN1
Show InChI InChI=1S/C9H11N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4,10H,5-7H2
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5.80E+3n/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)

More data for this
Ligand-Target Pair
Phenylethanolamine N-methyltransferase

  (237/279 = 85%)
(Bos taurus (bovine))
BDBM13016
PNG
(1,2,3,4-tetrahydroisoquinoline | CHEMBL14346 | THI...)
Show SMILES C1Cc2ccccc2CN1
Show InChI InChI=1S/C9H11N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4,10H,5-7H2
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9.67E+3n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


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


J Med Chem 39: 3539-46 (1996)

More data for this
Ligand-Target Pair
Phenylethanolamine N-methyltransferase

  (237/279 = 85%)
(Bos taurus (bovine))
BDBM13016
PNG
(1,2,3,4-tetrahydroisoquinoline | CHEMBL14346 | THI...)
Show SMILES C1Cc2ccccc2CN1
Show InChI InChI=1S/C9H11N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4,10H,5-7H2
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9.70E+3n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


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


J Med Chem 42: 118-34 (1999)

More data for this
Ligand-Target Pair
Phenylethanolamine N-methyltransferase

  (237/279 = 85%)
(Bos taurus (bovine))
BDBM13016
PNG
(1,2,3,4-tetrahydroisoquinoline | CHEMBL14346 | THI...)
Show SMILES C1Cc2ccccc2CN1
Show InChI InChI=1S/C9H11N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4,10H,5-7H2
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9.70E+3n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


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


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

More data for this
Ligand-Target Pair
Phenylethanolamine N-methyltransferase

  (237/279 = 85%)
(Bos taurus (bovine))
BDBM13016
PNG
(1,2,3,4-tetrahydroisoquinoline | CHEMBL14346 | THI...)
Show SMILES C1Cc2ccccc2CN1
Show InChI InChI=1S/C9H11N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4,10H,5-7H2
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1.00E+4n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


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


J Med Chem 42: 4351-61 (1999)

More data for this
Ligand-Target Pair
Phenylethanolamine N-methyltransferase

  (237/279 = 85%)
(Bos taurus (bovine))
BDBM13016
PNG
(1,2,3,4-tetrahydroisoquinoline | CHEMBL14346 | THI...)
Show SMILES C1Cc2ccccc2CN1
Show InChI InChI=1S/C9H11N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4,10H,5-7H2
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1.00E+4n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


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


J Med Chem 42: 3315-23 (1999)

More data for this
Ligand-Target Pair
Phenylethanolamine N-methyltransferase

  (237/279 = 85%)
(Bos taurus (bovine))
BDBM13016
PNG
(1,2,3,4-tetrahydroisoquinoline | CHEMBL14346 | THI...)
Show SMILES C1Cc2ccccc2CN1
Show InChI InChI=1S/C9H11N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4,10H,5-7H2
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1.00E+4n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


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


J Med Chem 42: 1982-90 (1999)

More data for this
Ligand-Target Pair
Phenylethanolamine N-methyltransferase

  (237/279 = 85%)
(Bos taurus (bovine))
BDBM13016
PNG
(1,2,3,4-tetrahydroisoquinoline | CHEMBL14346 | THI...)
Show SMILES C1Cc2ccccc2CN1
Show InChI InChI=1S/C9H11N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4,10H,5-7H2
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1.00E+4n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Binding affinity of the compound to phenylethanolamine N-methyltransferase(PNMT) in bovine


J Med Chem 31: 169-71 (1988)

More data for this
Ligand-Target Pair
Phenylethanolamine N-methyltransferase

  (237/279 = 85%)
(Bos taurus (bovine))
BDBM13016
PNG
(1,2,3,4-tetrahydroisoquinoline | CHEMBL14346 | THI...)
Show SMILES C1Cc2ccccc2CN1
Show InChI InChI=1S/C9H11N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4,10H,5-7H2
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1.03E+4n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
In vitro inhibition of bovine phenylethylamine N-methyl-transferase (PNMT) using radiochemical assay.


J Med Chem 30: 2208-16 (1988)

More data for this
Ligand-Target Pair
Phenylethanolamine N-methyltransferase

  (237/279 = 85%)
(Bos taurus (bovine))
BDBM13016
PNG
(1,2,3,4-tetrahydroisoquinoline | CHEMBL14346 | THI...)
Show SMILES C1Cc2ccccc2CN1
Show InChI InChI=1S/C9H11N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4,10H,5-7H2
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1.03E+4n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibition of phenylethanolamine N-methyl-transferase (PNMT)


J Med Chem 31: 433-44 (1988)

More data for this
Ligand-Target Pair
Phenylethanolamine N-methyltransferase

  (237/279 = 85%)
(Bos taurus (bovine))
BDBM13016
PNG
(1,2,3,4-tetrahydroisoquinoline | CHEMBL14346 | THI...)
Show SMILES C1Cc2ccccc2CN1
Show InChI InChI=1S/C9H11N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4,10H,5-7H2
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1.03E+4n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


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


J Med Chem 31: 824-30 (1988)

More data for this
Ligand-Target Pair
Phenylethanolamine N-methyltransferase

  (282/282 = 100%)
(Homo sapiens (human))
BDBM13016
PNG
(1,2,3,4-tetrahydroisoquinoline | CHEMBL14346 | THI...)
Show SMILES C1Cc2ccccc2CN1
Show InChI InChI=1S/C9H11N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4,10H,5-7H2
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1.50E+4n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


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


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

More data for this
Ligand-Target Pair
Phenylethanolamine N-methyltransferase

  (237/279 = 85%)
(Bos taurus (bovine))
BDBM10999
PNG
(Benzenemethanamine | CHEMBL522 | benzylamine | phe...)
Show SMILES NCc1ccccc1
Show InChI InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2
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1.70E+5n/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)

More data for this
Ligand-Target Pair
Phenylethanolamine N-methyltransferase

  (237/279 = 85%)
(Bos taurus (bovine))
BDBM10999
PNG
(Benzenemethanamine | CHEMBL522 | benzylamine | phe...)
Show SMILES NCc1ccccc1
Show InChI InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2
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PubMed
1.79E+5n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


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


J Med Chem 39: 3539-46 (1996)

More data for this
Ligand-Target Pair

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output