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BDBM13028 3-(fluoromethyl)-N-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide::7-sulfonamide-THIQ 18::CHEMBL177621

SMILES: FCC1Cc2ccc(cc2CN1)S(=O)(=O)NCCC(F)(F)F

InChI Key: InChIKey=BBUDQLKRZPRPFD-UHFFFAOYNA-N

Data: 6 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 6 hits for monomerid = 13028   
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))
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=1/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


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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=1/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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220n/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


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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=1/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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220n/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


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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=1/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
PDB
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220 -9.44n/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
3D
3D Structure (crystal)
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=1/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
PDB
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220n/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


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


(Rattus norvegicus (rat))
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=1/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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6.60E+5n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
In vitro binding affinity against rat Alpha-2 adrenergic receptor using [3H]-clonidine


Citation and Details
More data for this
Ligand-Target Pair