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9 molecules are shown

Wt: 300.3
BDBM50151344
Wt: 354.3
BDBM50151332
Wt: 348.4
BDBM50151333
Wt: 286.3
BDBM50151331
Wt: 340.3
BDBM50163108
Wt: 286.3
BDBM50163107
Wt: 304.3
BDBM50186679
Wt: 290.3
BDBM50186680
Wt: 338.3
BDBM50240934

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 12 hits for monomerid = 50151344,50151332,50151333,50151331,50163108,50163107,50186679,50186680,50240934   
Target/Host
(Institution)
LigandTarget/Host
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))
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))
BDBM50163108
PNG
((3R)-3-(FLUOROMETHYL)-N-(3,3,3-TRIFLUOROPROPYL)-1,...)
Show SMILES FC[C@H]1Cc2ccc(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/t11-/m1/s1
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99n/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
3D
3D Structure (crystal)
Phenylethanolamine N-methyltransferase


(Homo sapiens (human))
BDBM50163107
PNG
((R)-3-Fluoromethyl-1,2,3,4-tetrahydro-isoquinoline...)
Show SMILES CCCNS(=O)(=O)c1ccc2C[C@H](CF)NCc2c1
Show InChI InChI=1S/C13H19FN2O2S/c1-2-5-16-19(17,18)13-4-3-10-6-12(8-14)15-9-11(10)7-13/h3-4,7,12,15-16H,2,5-6,8-9H2,1H3/t12-/m1/s1
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790n/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
3D
3D Structure (docked)
Phenylethanolamine N-methyltransferase


(Homo sapiens (human))
BDBM50186679
PNG
((+/-)-3-difluoromethyl-7-(propylaminosulfonyl)-1,2...)
Show SMILES CCCNS(=O)(=O)c1ccc2CC(NCc2c1)C(F)F
Show InChI InChI=1S/C13H18F2N2O2S/c1-2-5-17-20(18,19)11-4-3-9-7-12(13(14)15)16-8-10(9)6-11/h3-4,6,12-13,16-17H,2,5,7-8H2,1H3
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2.10E+3n/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
3D
3D Structure (docked)
Phenylethanolamine N-methyltransferase


(Homo sapiens (human))
BDBM50186680
PNG
((+/-)-3-difluoromethyl-7-(ethylaminosulfonyl)-1,2,...)
Show SMILES CCNS(=O)(=O)c1ccc2CC(NCc2c1)C(F)F
Show InChI InChI=1S/C12H16F2N2O2S/c1-2-16-19(17,18)10-4-3-8-6-11(12(13)14)15-7-9(8)5-10/h3-5,11-12,15-16H,2,6-7H2,1H3
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3.20E+3n/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
3D
3D Structure (docked)
Phenylethanolamine N-methyltransferase


(Homo sapiens (human))
BDBM50151344
PNG
(3-Fluoromethyl-1,2,3,4-tetrahydro-isoquinoline-7-s...)
Show SMILES CCCCNS(=O)(=O)c1ccc2CC(CF)NCc2c1
Show InChI InChI=1S/C14H21FN2O2S/c1-2-3-6-17-20(18,19)14-5-4-11-7-13(9-15)16-10-12(11)8-14/h4-5,8,13,16-17H,2-3,6-7,9-10H2,1H3
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3.40E+3n/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 (docked)
Phenylethanolamine N-methyltransferase


(Homo sapiens (human))
BDBM50151332
PNG
(3-Fluoromethyl-1,2,3,4-tetrahydro-isoquinoline-7-s...)
Show SMILES FCC1Cc2ccc(cc2CN1)S(=O)(=O)NCCCC(F)(F)F
Show InChI InChI=1S/C14H18F4N2O2S/c15-8-12-6-10-2-3-13(7-11(10)9-19-12)23(21,22)20-5-1-4-14(16,17)18/h2-3,7,12,19-20H,1,4-6,8-9H2
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9.20E+3n/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 (docked)
Phenylethanolamine N-methyltransferase


(Homo sapiens (human))
BDBM50151333
PNG
(3-Fluoromethyl-1,2,3,4-tetrahydro-isoquinoline-7-s...)
Show SMILES FCC1Cc2ccc(cc2CN1)S(=O)(=O)NCCc1ccccc1
Show InChI InChI=1S/C18H21FN2O2S/c19-12-17-10-15-6-7-18(11-16(15)13-20-17)24(22,23)21-9-8-14-4-2-1-3-5-14/h1-7,11,17,20-21H,8-10,12-13H2
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1.10E+4n/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 (docked)
Phenylethanolamine N-methyltransferase


(Homo sapiens (human))
BDBM50151331
PNG
(3-Fluoromethyl-1,2,3,4-tetrahydro-isoquinoline-7-s...)
Show SMILES CC(C)NS(=O)(=O)c1ccc2CC(CF)NCc2c1
Show InChI InChI=1S/C13H19FN2O2S/c1-9(2)16-19(17,18)13-4-3-10-5-12(7-14)15-8-11(10)6-13/h3-4,6,9,12,15-16H,5,7-8H2,1-2H3
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6.60E+4n/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 (docked)
Adrenergic receptor alpha


(Rattus norvegicus (rat))
BDBM50163107
PNG
((R)-3-Fluoromethyl-1,2,3,4-tetrahydro-isoquinoline...)
Show SMILES CCCNS(=O)(=O)c1ccc2C[C@H](CF)NCc2c1
Show InChI InChI=1S/C13H19FN2O2S/c1-2-5-16-19(17,18)13-4-3-10-6-12(8-14)15-9-11(10)7-13/h3-4,7,12,15-16H,2,5-6,8-9H2,1H3/t12-/m1/s1
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5.70E+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


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
Adrenergic receptor alpha


(Rattus norvegicus (rat))
BDBM50163108
PNG
((3R)-3-(FLUOROMETHYL)-N-(3,3,3-TRIFLUOROPROPYL)-1,...)
Show SMILES FC[C@H]1Cc2ccc(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/t11-/m1/s1
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6.70E+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


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))
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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n/an/a 28n/an/an/an/an/an/a



Astex Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Inhibition of PNMT


J Med Chem 51: 3661-80 (2008)


Article DOI: 10.1021/jm8000373
BindingDB Entry DOI: 10.7270/Q2N58M4H
More data for this
Ligand-Target Pair
3D
3D Structure (docked)