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BDBM14060 7-Iodo-1,2,3,4-tetrahydroisoquinoline::CHEMBL26828::tetrahydroisoquinoline (THIQ) deriv. 2

SMILES: Ic1ccc2CCNCc2c1

InChI Key: InChIKey=FFCFXJXBXUOFIU-UHFFFAOYSA-N

Data: 5 KI

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 5 hits for monomerid = 14060   
Target
(Institution)
LigandTarget
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
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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PubMed
40n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to human wild type his-tagged PNMT


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


(Homo sapiens (human))
BDBM14060
PNG
(7-Iodo-1,2,3,4-tetrahydroisoquinoline | CHEMBL2682...)
Show SMILES Ic1ccc2CCNCc2c1
Show InChI InChI=1S/C9H10IN/c10-9-2-1-7-3-4-11-6-8(7)5-9/h1-2,5,11H,3-4,6H2
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93n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibitory activity against human PNMT


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


(Rattus norvegicus (rat))
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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220 -9.08n/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 ...


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


(Bos taurus (bovine))
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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370 -9.12n/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...


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


(Bos taurus (bovine))
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
PDB

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PubMed
370n/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)


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