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PDB code 2G70

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

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



University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of wild type human PNMT


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

  (282/282 = 100%)
(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=1/C10H12N2O3/c13-6-9-3-7-1-2-10(12(14)15)4-8(7)5-11-9/h1-2,4,9,11,13H,3,5-6H2
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47n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Binding affinity against Human phenylethanolamine N-methyltransferase


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

  (237/279 = 85%)
(Bos taurus (bovine))
BDBM50077541
PNG
(((R)-7-Nitro-1,2,3,4-tetrahydro-isoquinolin-3-yl)-...)
Show SMILES OC[C@H]1Cc2ccc(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/t9-/m1/s1
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240n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibition of bovine adrenal Phenylethanolamine N-Methyltransferase


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

  (237/279 = 85%)
(Bos taurus (bovine))
BDBM50077541
PNG
(((R)-7-Nitro-1,2,3,4-tetrahydro-isoquinolin-3-yl)-...)
Show SMILES OC[C@H]1Cc2ccc(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/t9-/m1/s1
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240n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


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


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

  (237/279 = 85%)
(Bos taurus (bovine))
BDBM50077537
PNG
((+)-(7-nitro-1,2,3,4-tetrahydroisoquinolin-3-yl)me...)
Show SMILES OCC1Cc2ccc(cc2CN1)[N+]([O-])=O
Show InChI InChI=1/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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290n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibition of bovine adrenal Phenylethanolamine N-Methyltransferase


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

  (237/279 = 85%)
(Bos taurus (bovine))
BDBM50077537
PNG
((+)-(7-nitro-1,2,3,4-tetrahydroisoquinolin-3-yl)me...)
Show SMILES OCC1Cc2ccc(cc2CN1)[N+]([O-])=O
Show InChI InChI=1/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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290n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


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


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

Similar Ligands in BindingDB*

Found 16 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

  (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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PubMed
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


Citation and Details
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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PubMed
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...


Citation and Details
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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PubMed
5.80E+3n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Binding affinity to human PNMT


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

  (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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PubMed
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)


Citation and Details
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)


Citation and Details
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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PubMed
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


Citation and Details
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


Citation and Details
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


Citation and Details
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).


Citation and Details
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


Citation and Details
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.


Citation and Details
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)


Citation and Details
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)


Citation and Details
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


Citation and Details
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


Citation and Details
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)


Citation and Details
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