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Compile Data Set for Download or QSAR

Found 11 hits of kd for monomerid = 28422   
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
Phosphoethanolamine N-methyltransferase 1


(Caenorhabditis elegans)
BDBM28422
PNG
((2S)-2-amino-4-({[(2S,3S,4R,5R)-5-(6-amino-9H-puri...)
Show SMILES C[S+](CC[C@H](N)C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27?/m0/s1
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n/an/an/a 6.10E+3n/an/an/a7.55



Washington University



Assay Description
For standard ITC analysis of ligand binding, proteins were dialyzed overnight in 25 mm Hepes (pH 7.5), 100 mm NaCl, 5 mm ??-mercaptoethanol, and 5% g...


J Biol Chem 286: 38060-8 (2011)


Article DOI: 10.1074/jbc.M111.290619
BindingDB Entry DOI: 10.7270/Q2GF0S39
More data for this
Ligand-Target Pair
Phosphoethanolamine N-methyltransferase 1


(Caenorhabditis elegans)
BDBM28422
PNG
((2S)-2-amino-4-({[(2S,3S,4R,5R)-5-(6-amino-9H-puri...)
Show SMILES C[S+](CC[C@H](N)C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27?/m0/s1
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PubMed
n/an/an/a 8.20E+3n/an/an/a7.510



Washington University



Assay Description
For standard ITC analysis of ligand binding, proteins were dialyzed overnight in 25 mm Hepes (pH 7.5), 100 mm NaCl, 5 mm ??-mercaptoethanol, and 5% g...


J Biol Chem 286: 38060-8 (2011)


Article DOI: 10.1074/jbc.M111.290619
BindingDB Entry DOI: 10.7270/Q2GF0S39
More data for this
Ligand-Target Pair
Phosphoethanolamine N-methyltransferase 1


(Caenorhabditis elegans)
BDBM28422
PNG
((2S)-2-amino-4-({[(2S,3S,4R,5R)-5-(6-amino-9H-puri...)
Show SMILES C[S+](CC[C@H](N)C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27?/m0/s1
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PubMed
n/an/an/a 1.14E+4n/an/an/a7.515



Washington University



Assay Description
For standard ITC analysis of ligand binding, proteins were dialyzed overnight in 25 mm Hepes (pH 7.5), 100 mm NaCl, 5 mm ??-mercaptoethanol, and 5% g...


J Biol Chem 286: 38060-8 (2011)


Article DOI: 10.1074/jbc.M111.290619
BindingDB Entry DOI: 10.7270/Q2GF0S39
More data for this
Ligand-Target Pair
Phosphoethanolamine N-methyltransferase 1


(Caenorhabditis elegans)
BDBM28422
PNG
((2S)-2-amino-4-({[(2S,3S,4R,5R)-5-(6-amino-9H-puri...)
Show SMILES C[S+](CC[C@H](N)C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27?/m0/s1
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n/an/an/a 1.66E+4n/an/an/a7.520



Washington University



Assay Description
For standard ITC analysis of ligand binding, proteins were dialyzed overnight in 25 mm Hepes (pH 7.5), 100 mm NaCl, 5 mm ??-mercaptoethanol, and 5% g...


J Biol Chem 286: 38060-8 (2011)


Article DOI: 10.1074/jbc.M111.290619
BindingDB Entry DOI: 10.7270/Q2GF0S39
More data for this
Ligand-Target Pair
Phosphoethanolamine N-methyltransferase 1


(Caenorhabditis elegans)
BDBM28422
PNG
((2S)-2-amino-4-({[(2S,3S,4R,5R)-5-(6-amino-9H-puri...)
Show SMILES C[S+](CC[C@H](N)C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27?/m0/s1
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n/an/an/a 2.67E+4n/an/an/a7.525



Washington University



Assay Description
For standard ITC analysis of ligand binding, proteins were dialyzed overnight in 25 mm Hepes (pH 7.5), 100 mm NaCl, 5 mm ??-mercaptoethanol, and 5% g...


J Biol Chem 286: 38060-8 (2011)


Article DOI: 10.1074/jbc.M111.290619
BindingDB Entry DOI: 10.7270/Q2GF0S39
More data for this
Ligand-Target Pair
Met repressor


(Escherichia coli)
BDBM28422
PNG
((2S)-2-amino-4-({[(2S,3S,4R,5R)-5-(6-amino-9H-puri...)
Show SMILES C[S+](CC[C@H](N)C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27?/m0/s1
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n/an/an/a 4n/an/an/an/an/a



University of Leeds

Curated by ChEMBL


Assay Description
Binding affinity to Escherichia coli metJ in presence of operator DNA complex by filter binding study


Bioorg Med Chem Lett 22: 278-84 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.017
BindingDB Entry DOI: 10.7270/Q2HQ40BH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphoethanolamine N-methyltransferase 1


(Caenorhabditis elegans)
BDBM28422
PNG
((2S)-2-amino-4-({[(2S,3S,4R,5R)-5-(6-amino-9H-puri...)
Show SMILES C[S+](CC[C@H](N)C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27?/m0/s1
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n/an/an/a 1.91E+4n/an/an/a7.54



Washington University



Assay Description
For standard ITC analysis of ligand binding, proteins were dialyzed overnight in 25 mm Hepes (pH 7.5), 100 mm NaCl, 5 mm ??-mercaptoethanol, and 5% g...


J Biol Chem 286: 38060-8 (2011)


Article DOI: 10.1074/jbc.M111.290619
BindingDB Entry DOI: 10.7270/Q2GF0S39
More data for this
Ligand-Target Pair
Phosphoethanolamine N-methyltransferase 1


(Caenorhabditis elegans)
BDBM28422
PNG
((2S)-2-amino-4-({[(2S,3S,4R,5R)-5-(6-amino-9H-puri...)
Show SMILES C[S+](CC[C@H](N)C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27?/m0/s1
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n/an/an/a 1.07E+4n/an/an/a7.54



Washington University



Assay Description
For standard ITC analysis of ligand binding, proteins were dialyzed overnight in 25 mm Hepes (pH 7.5), 100 mm NaCl, 5 mm ??-mercaptoethanol, and 5% g...


J Biol Chem 286: 38060-8 (2011)


Article DOI: 10.1074/jbc.M111.290619
BindingDB Entry DOI: 10.7270/Q2GF0S39
More data for this
Ligand-Target Pair
Phosphoethanolamine N-methyltransferase 1


(Caenorhabditis elegans)
BDBM28422
PNG
((2S)-2-amino-4-({[(2S,3S,4R,5R)-5-(6-amino-9H-puri...)
Show SMILES C[S+](CC[C@H](N)C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27?/m0/s1
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n/an/an/a 5.80E+3n/an/an/a7.54



Washington University



Assay Description
For standard ITC analysis of ligand binding, proteins were dialyzed overnight in 25 mm Hepes (pH 7.5), 100 mm NaCl, 5 mm ??-mercaptoethanol, and 5% g...


J Biol Chem 286: 38060-8 (2011)


Article DOI: 10.1074/jbc.M111.290619
BindingDB Entry DOI: 10.7270/Q2GF0S39
More data for this
Ligand-Target Pair
Phenylethanolamine N-methyltransferase


(Homo sapiens (Human))
BDBM28422
PNG
((2S)-2-amino-4-({[(2S,3S,4R,5R)-5-(6-amino-9H-puri...)
Show SMILES C[S+](CC[C@H](N)C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27?/m0/s1
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n/an/an/a 4.80E+3n/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Activity of human wild type PNMT assessed as phenylethanolamine methylation


J Med Chem 48: 7243-52 (2005)


Article DOI: 10.1021/jm050568o
BindingDB Entry DOI: 10.7270/Q2QC049M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphoethanolamine N-methyltransferase 1


(Caenorhabditis elegans)
BDBM28422
PNG
((2S)-2-amino-4-({[(2S,3S,4R,5R)-5-(6-amino-9H-puri...)
Show SMILES C[S+](CC[C@H](N)C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27?/m0/s1
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n/an/an/a 4.72E+4n/an/an/a7.54



Washington University



Assay Description
For standard ITC analysis of ligand binding, proteins were dialyzed overnight in 25 mm Hepes (pH 7.5), 100 mm NaCl, 5 mm ??-mercaptoethanol, and 5% g...


J Biol Chem 286: 38060-8 (2011)


Article DOI: 10.1074/jbc.M111.290619
BindingDB Entry DOI: 10.7270/Q2GF0S39
More data for this
Ligand-Target Pair