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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 398.4
BDBM28422
Purchase
Wt: 470.5
BDBM50362000
Wt: 862.9
BDBM50362001
Wt: 862.9
BDBM50362002
Wt: 834.8
BDBM50362005
Wt: 485.5
BDBM50362006
Wt: 893.0
BDBM50362007
Wt: 407.4
BDBM50362009
Wt: 756.8
BDBM50362012
Wt: 770.8
BDBM50362013
Wt: 784.8
BDBM50362014
Wt: 812.9
BDBM50362015
Wt: 422.5
BDBM50362016
Wt: 800.9
BDBM50362019
Wt: 842.9
BDBM50362020
Displayed 1 to 15 (of 22 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 34 hits in this display   
Target/Host
(Institution)
LigandTarget/Host
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
Adenosine receptor A1


(Rattus norvegicus (rat))
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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675n/an/an/an/an/an/an/an/a



National Institute of Diabetes, Digestive and Kidney Diseases

Curated by PDSP Ki Database




Mol Pharmacol 45: 1101-11 (1994)


BindingDB Entry DOI: 10.7270/Q26Q1VR9
More data for this
Ligand-Target Pair
ADORA3


(RAT)
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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2.47E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes, Digestive and Kidney Diseases

Curated by PDSP Ki Database




Mol Pharmacol 45: 1101-11 (1994)


BindingDB Entry DOI: 10.7270/Q26Q1VR9
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
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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2.78E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes, Digestive and Kidney Diseases

Curated by PDSP Ki Database




Mol Pharmacol 45: 1101-11 (1994)


BindingDB Entry DOI: 10.7270/Q26Q1VR9
More data for this
Ligand-Target Pair
Protein-beta-aspartate methyltransferase


(Homo sapiens)
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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4.80E+4n/an/an/an/an/an/an/an/a



C.N.R.S.

Curated by ChEMBL


Assay Description
Kinetic constant was measured for PMII of Leishmania donovani promastigotes using protein extracted from the 12000 g pellet (P12).


J Med Chem 35: 63-7 (1992)


Article DOI: 10.1021/jm00079a007
BindingDB Entry DOI: 10.7270/Q2T1548J
More data for this
Ligand-Target Pair
S-adenosylmethionine decarboxylase 1


(Rattus norvegicus)
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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6.00E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of H-Ras-mediated farnesylation expressed in mouse NIH3T3 cells


J Med Chem 25: 550-6 (1982)


Article DOI: 10.1021/jm00347a014
BindingDB Entry DOI: 10.7270/Q2VX0H37
More data for this
Ligand-Target Pair
Protein-beta-aspartate methyltransferase


(Homo sapiens)
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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1.64E+5n/an/an/an/an/an/an/an/a



C.N.R.S.

Curated by ChEMBL


Assay Description
Kinetic constant was measured for PMII of Leishmania donovani promastigotes using protein extracted from the 12000 g pellet (P12).


J Med Chem 35: 63-7 (1992)


Article DOI: 10.1021/jm00079a007
BindingDB Entry DOI: 10.7270/Q2T1548J
More data for this
Ligand-Target Pair
S-adenosylmethionine decarboxylase 1


(Rattus norvegicus)
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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3.00E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against S-adenosyl-L-methionine decarboxylase using liver from rat in absence of putrescine


J Med Chem 25: 550-6 (1982)


Article DOI: 10.1021/jm00347a014
BindingDB Entry DOI: 10.7270/Q2VX0H37
More data for this
Ligand-Target Pair
Protein-arginine N-methyltransferase 1


(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/a 1.20E+4n/an/an/an/an/an/a



University Park

Curated by ChEMBL


Assay Description
Inhibition of GST-fused human recombinant PRMT1 after 90 mins by SDS-PAGE based scintillation counting


Bioorg Med Chem Lett 20: 2103-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.069
BindingDB Entry DOI: 10.7270/Q2WQ04SW
More data for this
Ligand-Target Pair
Phosphoehtnaolamine Methyltransferases 1 (PMT1)


(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





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
Phosphoehtnaolamine Methyltransferases 1 (PMT1)


(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





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
Phosphoehtnaolamine Methyltransferases 1 (PMT1)


(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





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
Phosphoehtnaolamine Methyltransferases 1 (PMT1)


(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





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
Phosphoehtnaolamine Methyltransferases 1 (PMT1)


(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





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)
BDBM50362000
PNG
(CHEMBL1939713)
Show SMILES CN(CC[C@H](N)C(=O)NCc1ccccc1)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C22H30N8O4/c1-29(8-7-14(23)21(33)25-9-13-5-3-2-4-6-13)10-15-17(31)18(32)22(34-15)30-12-28-16-19(24)26-11-27-20(16)30/h2-6,11-12,14-15,17-18,22,31-32H,7-10,23H2,1H3,(H,25,33)(H2,24,26,27)/t14-,15+,17+,18+,22+/m0/s1
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n/an/an/an/a 120n/an/an/an/a



University of Leeds

Curated by ChEMBL


Assay Description
Binding affinity to Escherichia coli metJ assessed as protein dimer-DNA complex formation using F-metC operator DNA by fluorescence anisotropy


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
Met repressor


(Escherichia coli)
BDBM50362001
PNG
(CHEMBL1939712)
Show SMILES CN(CC[C@H](N)C(=O)NCc1ccc(CNC(=O)[C@@H](N)CCN(C)C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)cc1)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C38H54N16O8/c1-51(13-23-27(55)29(57)37(61-23)53-17-49-25-31(41)45-15-47-33(25)53)9-7-21(39)35(59)43-11-19-3-5-20(6-4-19)12-44-36(60)22(40)8-10-52(2)14-24-28(56)30(58)38(62-24)54-18-50-26-32(42)46-16-48-34(26)54/h3-6,15-18,21-24,27-30,37-38,55-58H,7-14,39-40H2,1-2H3,(H,43,59)(H,44,60)(H2,41,45,47)(H2,42,46,48)/t21-,22-,23+,24+,27+,28+,29+,30+,37+,38+/m0/s1
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n/an/an/an/a 61n/an/an/an/a



University of Leeds

Curated by ChEMBL


Assay Description
Binding affinity to Escherichia coli metJ assessed as protein dimer-DNA complex formation using F-metC operator DNA by fluorescence anisotropy


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
Met repressor


(Escherichia coli)
BDBM50362002
PNG
(CHEMBL1939711)
Show SMILES CN(CC[C@H](N)C(=O)NCc1cccc(CNC(=O)[C@@H](N)CCN(C)C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)c1)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C38H54N16O8/c1-51(13-23-27(55)29(57)37(61-23)53-17-49-25-31(41)45-15-47-33(25)53)8-6-21(39)35(59)43-11-19-4-3-5-20(10-19)12-44-36(60)22(40)7-9-52(2)14-24-28(56)30(58)38(62-24)54-18-50-26-32(42)46-16-48-34(26)54/h3-5,10,15-18,21-24,27-30,37-38,55-58H,6-9,11-14,39-40H2,1-2H3,(H,43,59)(H,44,60)(H2,41,45,47)(H2,42,46,48)/t21-,22-,23+,24+,27+,28+,29+,30+,37+,38+/m0/s1
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n/an/an/an/a 37n/an/an/an/a



University of Leeds

Curated by ChEMBL


Assay Description
Binding affinity to Escherichia coli metJ assessed as protein dimer-DNA complex formation using F-metC operator DNA by fluorescence anisotropy


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
Met repressor


(Escherichia coli)
BDBM50362005
PNG
(CHEMBL1939708)
Show SMILES CN(CC[C@H](N)C(=O)NCC#CC#CCNC(=O)[C@@H](N)CCN(C)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C36H50N16O8/c1-49(13-21-25(53)27(55)35(59-21)51-17-47-23-29(39)43-15-45-31(23)51)11-7-19(37)33(57)41-9-5-3-4-6-10-42-34(58)20(38)8-12-50(2)14-22-26(54)28(56)36(60-22)52-18-48-24-30(40)44-16-46-32(24)52/h15-22,25-28,35-36,53-56H,7-14,37-38H2,1-2H3,(H,41,57)(H,42,58)(H2,39,43,45)(H2,40,44,46)/t19-,20-,21+,22+,25+,26+,27+,28+,35+,36+/m0/s1
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n/an/an/an/a 111n/an/an/an/a



University of Leeds

Curated by ChEMBL


Assay Description
Binding affinity to Escherichia coli metJ assessed as protein dimer-DNA complex formation using F-metC operator DNA by fluorescence anisotropy


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
Met repressor


(Escherichia coli)
BDBM50362006
PNG
(CHEMBL1939714)
Show SMILES C[N+](C)(CC[C@H](N)C(=O)NCc1ccccc1)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C23H32N8O4/c1-31(2,9-8-15(24)22(34)26-10-14-6-4-3-5-7-14)11-16-18(32)19(33)23(35-16)30-13-29-17-20(25)27-12-28-21(17)30/h3-7,12-13,15-16,18-19,23,32-33H,8-11,24H2,1-2H3,(H2-,25,26,27,28,34)/p+1/t15-,16+,18+,19+,23+/m0/s1
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n/an/an/an/a 36n/an/an/an/a



University of Leeds

Curated by ChEMBL


Assay Description
Binding affinity to Escherichia coli metJ assessed as protein dimer-DNA complex formation using F-metC operator DNA by fluorescence anisotropy


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
Met repressor


(Escherichia coli)
BDBM50362007
PNG
(CHEMBL1939715)
Show SMILES C[N+](C)(CC[C@H](N)C(=O)NCc1ccc(CNC(=O)[C@@H](N)CC[N+](C)(C)C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)cc1)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C40H58N16O8/c1-55(2,15-25-29(57)31(59)39(63-25)53-19-51-27-33(43)47-17-49-35(27)53)11-9-23(41)37(61)45-13-21-5-7-22(8-6-21)14-46-38(62)24(42)10-12-56(3,4)16-26-30(58)32(60)40(64-26)54-20-52-28-34(44)48-18-50-36(28)54/h5-8,17-20,23-26,29-32,39-40,57-60H,9-16,41-42H2,1-4H3,(H4-2,43,44,45,46,47,48,49,50,61,62)/p+2/t23-,24-,25+,26+,29+,30+,31+,32+,39+,40+/m0/s1
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n/an/an/an/a 15n/an/an/an/a



University of Leeds

Curated by ChEMBL


Assay Description
Binding affinity to Escherichia coli metJ assessed as protein dimer-DNA complex formation using F-metC operator DNA by fluorescence anisotropy


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
Met repressor


(Escherichia coli)
BDBM50362009
PNG
(CHEMBL1939717)
Show SMILES CCCNC(=O)CCCN(C)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C18H29N7O4/c1-3-6-20-12(26)5-4-7-24(2)8-11-14(27)15(28)18(29-11)25-10-23-13-16(19)21-9-22-17(13)25/h9-11,14-15,18,27-28H,3-8H2,1-2H3,(H,20,26)(H2,19,21,22)/t11-,14-,15-,18-/m1/s1
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n/an/an/an/a 1.00E+3n/an/an/an/a



University of Leeds

Curated by ChEMBL


Assay Description
Binding affinity to Escherichia coli metJ assessed as protein dimer-DNA complex formation using F-metC operator DNA by fluorescence anisotropy


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
Met repressor


(Escherichia coli)
BDBM50362012
PNG
(CHEMBL1939720)
Show SMILES CN(CCCC(=O)NCCNC(=O)CCCN(C)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C32H48N14O8/c1-43(11-17-23(49)25(51)31(53-17)45-15-41-21-27(33)37-13-39-29(21)45)9-3-5-19(47)35-7-8-36-20(48)6-4-10-44(2)12-18-24(50)26(52)32(54-18)46-16-42-22-28(34)38-14-40-30(22)46/h13-18,23-26,31-32,49-52H,3-12H2,1-2H3,(H,35,47)(H,36,48)(H2,33,37,39)(H2,34,38,40)/t17-,18-,23-,24-,25-,26-,31-,32-/m1/s1
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n/an/an/an/a 700n/an/an/an/a



University of Leeds

Curated by ChEMBL


Assay Description
Binding affinity to Escherichia coli metJ assessed as protein dimer-DNA complex formation using F-metC operator DNA by fluorescence anisotropy


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
Met repressor


(Escherichia coli)
BDBM50362013
PNG
(CHEMBL1939721)
Show SMILES CN(CCCC(=O)NCCCNC(=O)CCCN(C)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C33H50N14O8/c1-44(12-18-24(50)26(52)32(54-18)46-16-42-22-28(34)38-14-40-30(22)46)10-3-6-20(48)36-8-5-9-37-21(49)7-4-11-45(2)13-19-25(51)27(53)33(55-19)47-17-43-23-29(35)39-15-41-31(23)47/h14-19,24-27,32-33,50-53H,3-13H2,1-2H3,(H,36,48)(H,37,49)(H2,34,38,40)(H2,35,39,41)/t18-,19-,24-,25-,26-,27-,32-,33-/m1/s1
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n/an/an/an/a 320n/an/an/an/a



University of Leeds

Curated by ChEMBL


Assay Description
Binding affinity to Escherichia coli metJ assessed as protein dimer-DNA complex formation using F-metC operator DNA by fluorescence anisotropy


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
Met repressor


(Escherichia coli)
BDBM50362014
PNG
(CHEMBL1939722)
Show SMILES CN(CCCC(=O)NCCCCNC(=O)CCCN(C)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C34H52N14O8/c1-45(13-19-25(51)27(53)33(55-19)47-17-43-23-29(35)39-15-41-31(23)47)11-5-7-21(49)37-9-3-4-10-38-22(50)8-6-12-46(2)14-20-26(52)28(54)34(56-20)48-18-44-24-30(36)40-16-42-32(24)48/h15-20,25-28,33-34,51-54H,3-14H2,1-2H3,(H,37,49)(H,38,50)(H2,35,39,41)(H2,36,40,42)/t19-,20-,25-,26-,27-,28-,33-,34-/m1/s1
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n/an/an/an/a 220n/an/an/an/a



University of Leeds

Curated by ChEMBL


Assay Description
Binding affinity to Escherichia coli metJ assessed as protein dimer-DNA complex formation using F-metC operator DNA by fluorescence anisotropy


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
Met repressor


(Escherichia coli)
BDBM50362015
PNG
(CHEMBL1939723)
Show SMILES CN(CCCC(=O)NCCCCCCNC(=O)CCCN(C)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C36H56N14O8/c1-47(15-21-27(53)29(55)35(57-21)49-19-45-25-31(37)41-17-43-33(25)49)13-7-9-23(51)39-11-5-3-4-6-12-40-24(52)10-8-14-48(2)16-22-28(54)30(56)36(58-22)50-20-46-26-32(38)42-18-44-34(26)50/h17-22,27-30,35-36,53-56H,3-16H2,1-2H3,(H,39,51)(H,40,52)(H2,37,41,43)(H2,38,42,44)/t21-,22-,27-,28-,29-,30-,35-,36-/m1/s1
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n/an/an/an/a 47n/an/an/an/a



University of Leeds

Curated by ChEMBL


Assay Description
Binding affinity to Escherichia coli metJ assessed as protein dimer-DNA complex formation using F-metC operator DNA by fluorescence anisotropy


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
Met repressor


(Escherichia coli)
BDBM50362016
PNG
(CHEMBL1939724)
Show SMILES CCCNC(=O)CCC[N+](C)(C)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C19H31N7O4/c1-4-7-21-13(27)6-5-8-26(2,3)9-12-15(28)16(29)19(30-12)25-11-24-14-17(20)22-10-23-18(14)25/h10-12,15-16,19,28-29H,4-9H2,1-3H3,(H2-,20,21,22,23,27)/p+1/t12-,15-,16-,19-/m1/s1
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n/an/an/an/a 150n/an/an/an/a



University of Leeds

Curated by ChEMBL


Assay Description
Binding affinity to Escherichia coli metJ assessed as protein dimer-DNA complex formation using F-metC operator DNA by fluorescence anisotropy


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
Met repressor


(Escherichia coli)
BDBM50362019
PNG
(CHEMBL1939727)
Show SMILES C[N+](C)(CCCC(=O)NCCCNC(=O)CCC[N+](C)(C)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C35H54N14O8/c1-48(2,14-20-26(52)28(54)34(56-20)46-18-44-24-30(36)40-16-42-32(24)46)12-5-8-22(50)38-10-7-11-39-23(51)9-6-13-49(3,4)15-21-27(53)29(55)35(57-21)47-19-45-25-31(37)41-17-43-33(25)47/h16-21,26-29,34-35,52-55H,5-15H2,1-4H3,(H4-2,36,37,38,39,40,41,42,43,50,51)/p+2/t20-,21-,26-,27-,28-,29-,34-,35-/m1/s1
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n/an/an/an/a 108n/an/an/an/a



University of Leeds

Curated by ChEMBL


Assay Description
Binding affinity to Escherichia coli metJ assessed as protein dimer-DNA complex formation using F-metC operator DNA by fluorescence anisotropy


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
Met repressor


(Escherichia coli)
BDBM50362020
PNG
(CHEMBL1939728)
Show SMILES C[N+](C)(CCCC(=O)NCCCCCCNC(=O)CCC[N+](C)(C)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C38H60N14O8/c1-51(2,17-23-29(55)31(57)37(59-23)49-21-47-27-33(39)43-19-45-35(27)49)15-9-11-25(53)41-13-7-5-6-8-14-42-26(54)12-10-16-52(3,4)18-24-30(56)32(58)38(60-24)50-22-48-28-34(40)44-20-46-36(28)50/h19-24,29-32,37-38,55-58H,5-18H2,1-4H3,(H4-2,39,40,41,42,43,44,45,46,53,54)/p+2/t23-,24-,29-,30-,31-,32-,37-,38-/m1/s1
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n/an/an/an/a 51n/an/an/an/a



University of Leeds

Curated by ChEMBL


Assay Description
Binding affinity to Escherichia coli metJ assessed as protein dimer-DNA complex formation using F-metC operator DNA by fluorescence anisotropy


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
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
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/an/a 17n/an/an/an/a



University of Leeds

Curated by ChEMBL


Assay Description
Binding affinity to Escherichia coli metJ assessed as protein dimer-DNA complex formation using F-metC operator DNA by fluorescence anisotropy


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
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
Phosphoehtnaolamine Methyltransferases 1 (PMT1)


(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





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
Phosphoehtnaolamine Methyltransferases 1 (PMT1)


(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 8.20E+3n/an/an/a7.510



Washington University





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
Phosphoehtnaolamine Methyltransferases 1 (PMT1)


(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 1.14E+4n/an/an/a7.515



Washington University





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
Phosphoehtnaolamine Methyltransferases 1 (PMT1)


(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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UniChem

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n/an/an/a 1.66E+4n/an/an/a7.520



Washington University





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

Activity Spreadsheet -- ITC Data from BindingDB (change energy unit to kcal/mol)

Found 9 hits in this search
Cell (A)Syringe (B)Cell
Links
Syringe
Links
Cell + Syr
Links
ΔG°
kJ/mole
-TΔS°
kJ/mole
ΔH°
kJ/mole
log KpHTemp
°C
Phosphoehtnaolamine Methyltransferases 1 (PMT1)

(Caenorhabditis elegans)
BDBM28422
JPEG
((2S)-2-amino-4-({[(2S,3S,4R,5R)-5-(6-amino-9H-puri...)
GoogleScholar
CHEBI
KEGG
MMDB
PC cid
PC sid
-2923.0-53.2n/a7.54



Washington University





J Biol Chem 286: 38060-8 (2011)

Phosphoehtnaolamine Methyltransferases 1 (PMT1)

(Caenorhabditis elegans)
BDBM28422
JPEG
((2S)-2-amino-4-({[(2S,3S,4R,5R)-5-(6-amino-9H-puri...)
GoogleScholar
CHEBI
KEGG
MMDB
PC cid
PC sid
-280.283-28n/a7.510



Washington University





J Biol Chem 286: 38060-8 (2011)

Phosphoehtnaolamine Methyltransferases 1 (PMT1)

(Caenorhabditis elegans)
BDBM28422
JPEG
((2S)-2-amino-4-({[(2S,3S,4R,5R)-5-(6-amino-9H-puri...)
GoogleScholar
CHEBI
KEGG
MMDB
PC cid
PC sid
-28-8.34-19n/a7.55



Washington University





J Biol Chem 286: 38060-8 (2011)

Phosphoehtnaolamine Methyltransferases 1 (PMT1)

(Caenorhabditis elegans)
BDBM28422
JPEG
((2S)-2-amino-4-({[(2S,3S,4R,5R)-5-(6-amino-9H-puri...)
GoogleScholar
CHEBI
KEGG
MMDB
PC cid
PC sid
-2827.7-56.9n/a7.54



Washington University





J Biol Chem 286: 38060-8 (2011)

Phosphoehtnaolamine Methyltransferases 1 (PMT1)

(Caenorhabditis elegans)
BDBM28422
JPEG
((2S)-2-amino-4-({[(2S,3S,4R,5R)-5-(6-amino-9H-puri...)
GoogleScholar
CHEBI
KEGG
MMDB
PC cid
PC sid
-2710.1-37n/a7.515



Washington University





J Biol Chem 286: 38060-8 (2011)

Phosphoehtnaolamine Methyltransferases 1 (PMT1)

(Caenorhabditis elegans)
BDBM28422
JPEG
((2S)-2-amino-4-({[(2S,3S,4R,5R)-5-(6-amino-9H-puri...)
GoogleScholar
CHEBI
KEGG
MMDB
PC cid
PC sid
-2719.9-46.5n/a7.520



Washington University





J Biol Chem 286: 38060-8 (2011)

Phosphoehtnaolamine Methyltransferases 1 (PMT1)

(Caenorhabditis elegans)
BDBM28422
JPEG
((2S)-2-amino-4-({[(2S,3S,4R,5R)-5-(6-amino-9H-puri...)
GoogleScholar
CHEBI
KEGG
MMDB
PC cid
PC sid
-2626.1-52.3n/a7.54



Washington University





J Biol Chem 286: 38060-8 (2011)

Phosphoehtnaolamine Methyltransferases 1 (PMT1)

(Caenorhabditis elegans)
BDBM28422
JPEG
((2S)-2-amino-4-({[(2S,3S,4R,5R)-5-(6-amino-9H-puri...)
GoogleScholar
CHEBI
KEGG
MMDB
PC cid
PC sid
-2632.8-59.9n/a7.525



Washington University





J Biol Chem 286: 38060-8 (2011)

Phosphoehtnaolamine Methyltransferases 1 (PMT1)

(Caenorhabditis elegans)
BDBM28422
JPEG
((2S)-2-amino-4-({[(2S,3S,4R,5R)-5-(6-amino-9H-puri...)
GoogleScholar
CHEBI
KEGG
MMDB
PC cid
PC sid
-2438.8-63.2n/a7.54



Washington University





J Biol Chem 286: 38060-8 (2011)