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40 similar compounds to monomer 50339905

Compile data set for download or QSAR
Wt: 403.3
BDBM18138
Wt: 475.4
BDBM18122
Wt: 457.4
BDBM18123
Wt: 461.4
BDBM18127
Wt: 346.3
BDBM50454088
Purchase
Wt: 503.5
BDBM50091515
Wt: 483.4
BDBM50091516
Wt: 433.3
BDBM50339906
Wt: 461.4
BDBM50339907
Wt: 447.4
BDBM50366646
Wt: 599.4
BDBM50366859
Wt: 477.5
BDBM50366860
Wt: 501.5
BDBM50366861
Wt: 483.4
BDBM50366862
Wt: 557.6
BDBM50366863
Displayed 1 to 15 (of 40 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 32 hits for monomerid = 18138,18122,18123,18127,50454088,50091515,50091516,50339906,50339907,50366646,50366859,50366860,50366861,50366862,50366863   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
tRNA synthetase (AspRS)


(Escherichia coli)
BDBM50339907
PNG
(((S)-2-amino-3-carboxypropanoyl)(((2R,3S,4R,5R)-5-...)
Show SMILES N[C@@H](CC(O)=O)C(=O)NS(=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C14H19N7O9S/c15-5(1-7(22)23)13(26)20-31(27,28)29-2-6-9(24)10(25)14(30-6)21-4-19-8-11(16)17-3-18-12(8)21/h3-6,9-10,14,24-25H,1-2,15H2,(H,20,26)(H,22,23)(H2,16,17,18)/t5-,6+,9+,10+,14+/m0/s1
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0.0520n/an/an/an/an/an/an/an/a



KU Leuven

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli BL21(DE3) Aspartyl-tRNA synthetase assessed as reduction in tRNA aminoacylation preincubated for 10 mins with Escheric...


Eur J Med Chem 148: 384-396 (2018)


Article DOI: 10.1016/j.ejmech.2018.02.013
BindingDB Entry DOI: 10.7270/Q2057JJS
More data for this
Ligand-Target Pair
Serine--tRNA ligase


(Escherichia coli (strain K12))
BDBM50339906
PNG
(((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihyd...)
Show SMILES N[C@@H](CO)C(=O)NS(=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C13H19N7O8S/c14-5(1-21)12(24)19-29(25,26)27-2-6-8(22)9(23)13(28-6)20-4-18-7-10(15)16-3-17-11(7)20/h3-6,8-9,13,21-23H,1-2,14H2,(H,19,24)(H2,15,16,17)/t5-,6+,8+,9+,13+/m0/s1
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0.180n/an/an/an/an/an/an/an/a



KU Leuven

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli BL21(DE3) Seryl-tRNA synthetase assessed as reduction in tRNA aminoacylation preincubated for 10 mins with Escherichia...


Eur J Med Chem 148: 384-396 (2018)


Article DOI: 10.1016/j.ejmech.2018.02.013
BindingDB Entry DOI: 10.7270/Q2057JJS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
tRNA synthetase (GluRS)


(Escherichia coli)
BDBM18122
PNG
((4S)-4-amino-5-[({[(2R,3S,4R,5R)-5-(6-amino-9H-pur...)
Show SMILES N[C@@H](CCC(O)=O)C(=O)NS(=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C15H21N7O9S/c16-6(1-2-8(23)24)14(27)21-32(28,29)30-3-7-10(25)11(26)15(31-7)22-5-20-9-12(17)18-4-19-13(9)22/h4-7,10-11,15,25-26H,1-3,16H2,(H,21,27)(H,23,24)(H2,17,18,19)/t6-,7+,10+,11+,15+/m0/s1
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2.80 -12.1n/an/an/an/an/a7.237



CREFSIP



Assay Description
The Km and Kappm for the amino acid substrate were first calculated from Lineweaver-Burk plots. The Ki values were calculated from the Kappm vs [I] p...


J Enzyme Inhib Med Chem 20: 61-7 (2005)


Article DOI: 10.1080/14756360400002007
BindingDB Entry DOI: 10.7270/Q2X0659C
More data for this
Ligand-Target Pair
tRNA synthetase (AspRS)


(Escherichia coli)
BDBM18127
PNG
(3-amino-4-[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-...)
Show SMILES NC(CC(O)=O)C(=O)NS(=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C14H19N7O9S/c15-5(1-7(22)23)13(26)20-31(27,28)29-2-6-9(24)10(25)14(30-6)21-4-19-8-11(16)17-3-18-12(8)21/h3-6,9-10,14,24-25H,1-2,15H2,(H,20,26)(H,22,23)(H2,16,17,18)/t5?,6-,9-,10-,14-/m1/s1
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15 -11.1n/an/an/an/an/a7.537



CREFSIP



Assay Description
The Km and Kappm for the amino acid substrate were first calculated from Lineweaver-Burk plots. The Ki values were calculated from the Kappm vs [I] p...


Bioorg Med Chem 13: 69-75 (2005)


Article DOI: 10.1016/j.bmc.2004.09.055
BindingDB Entry DOI: 10.7270/Q2S75DM3
More data for this
Ligand-Target Pair
tRNA synthetase (GlyRS)


(Bombyx mori)
BDBM18138
PNG
(2-amino-1-[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-...)
Show SMILES NCC(=O)NS(=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C12H17N7O7S/c13-1-6(20)18-27(23,24)25-2-5-8(21)9(22)12(26-5)19-4-17-7-10(14)15-3-16-11(7)19/h3-5,8-9,12,21-22H,1-2,13H2,(H,18,20)(H2,14,15,16)/t5-,8-,9-,12-/m1/s1
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50 -9.95 2.00E+3 270n/an/an/a7.525



Medical College of Ohio



Assay Description
Aminoacyl-tRNA synthetase assays were measuring the incorporation of [14C] amino acid into tRNA.


Biochemistry 42: 5333-40 (2003)


Article DOI: 10.1021/bi030031h
BindingDB Entry DOI: 10.7270/Q2HQ3X6H
More data for this
Ligand-Target Pair
tRNA synthetase (GluRS)


(Mus musculus (mouse))
BDBM18122
PNG
((4S)-4-amino-5-[({[(2R,3S,4R,5R)-5-(6-amino-9H-pur...)
Show SMILES N[C@@H](CCC(O)=O)C(=O)NS(=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C15H21N7O9S/c16-6(1-2-8(23)24)14(27)21-32(28,29)30-3-7-10(25)11(26)15(31-7)22-5-20-9-12(17)18-4-19-13(9)22/h4-7,10-11,15,25-26H,1-3,16H2,(H,21,27)(H,23,24)(H2,17,18,19)/t6-,7+,10+,11+,15+/m0/s1
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70 -9.92n/an/an/an/an/a8.030



CREFSIP



Assay Description
The Km and Kappm for the amino acid substrate were first calculated from Lineweaver-Burk plots. The Ki values were calculated from the Kappm vs [I] p...


J Enzyme Inhib Med Chem 20: 61-7 (2005)


Article DOI: 10.1080/14756360400002007
BindingDB Entry DOI: 10.7270/Q2X0659C
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50454088
PNG
(5''-O-(Sulfamoyl)Adenosine | 5''-O-Sulfamoyladenos...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H14N6O6S/c11-8-5-9(14-2-13-8)16(3-15-5)10-7(18)6(17)4(22-10)1-21-23(12,19)20/h2-4,6-7,10,17-18H,1H2,(H2,11,13,14)(H2,12,19,20)/t4-,6-,7-,10-/m1/s1
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1.03E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Binding affinity to adenosine A1 receptor in rat brain membranes by measuring displacement of specific [3H]PIA as radioligand.


J Med Chem 38: 1174-88 (1995)


Article DOI: 10.1021/jm00007a014
BindingDB Entry DOI: 10.7270/Q2HQ40KN
More data for this
Ligand-Target Pair
Carbonic anhydrases; II & IX


(Homo sapiens (Human))
BDBM50454088
PNG
(5''-O-(Sulfamoyl)Adenosine | 5''-O-Sulfamoyladenos...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H14N6O6S/c11-8-5-9(14-2-13-8)16(3-15-5)10-7(18)6(17)4(22-10)1-21-23(12,19)20/h2-4,6-7,10,17-18H,1H2,(H2,11,13,14)(H2,12,19,20)/t4-,6-,7-,10-/m1/s1
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3.10E+3n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CA9 expressed in Escherichia coli assessed as reduction in CO2 hydration by stopped flow assay


Bioorg Med Chem Lett 28: 3009-3013 (2018)


Article DOI: 10.1016/j.bmcl.2018.04.038
BindingDB Entry DOI: 10.7270/Q2VX0K4H
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50454088
PNG
(5''-O-(Sulfamoyl)Adenosine | 5''-O-Sulfamoyladenos...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H14N6O6S/c11-8-5-9(14-2-13-8)16(3-15-5)10-7(18)6(17)4(22-10)1-21-23(12,19)20/h2-4,6-7,10,17-18H,1H2,(H2,11,13,14)(H2,12,19,20)/t4-,6-,7-,10-/m1/s1
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3.41E+3n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CA2 expressed in Escherichia coli assessed as reduction in CO2 hydration by stopped flow assay


Bioorg Med Chem Lett 28: 3009-3013 (2018)


Article DOI: 10.1016/j.bmcl.2018.04.038
BindingDB Entry DOI: 10.7270/Q2VX0K4H
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50454088
PNG
(5''-O-(Sulfamoyl)Adenosine | 5''-O-Sulfamoyladenos...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H14N6O6S/c11-8-5-9(14-2-13-8)16(3-15-5)10-7(18)6(17)4(22-10)1-21-23(12,19)20/h2-4,6-7,10,17-18H,1H2,(H2,11,13,14)(H2,12,19,20)/t4-,6-,7-,10-/m1/s1
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4.45E+3n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CA4 expressed in Escherichia coli assessed as reduction in CO2 hydration by stopped flow assay


Bioorg Med Chem Lett 28: 3009-3013 (2018)


Article DOI: 10.1016/j.bmcl.2018.04.038
BindingDB Entry DOI: 10.7270/Q2VX0K4H
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50454088
PNG
(5''-O-(Sulfamoyl)Adenosine | 5''-O-Sulfamoyladenos...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H14N6O6S/c11-8-5-9(14-2-13-8)16(3-15-5)10-7(18)6(17)4(22-10)1-21-23(12,19)20/h2-4,6-7,10,17-18H,1H2,(H2,11,13,14)(H2,12,19,20)/t4-,6-,7-,10-/m1/s1
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5.00E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Binding affinity to adenosine A2A receptor in rat striatal membranes by measuring displacement of specific [3H]-CGS- 21680 as radioligand


J Med Chem 38: 1174-88 (1995)


Article DOI: 10.1021/jm00007a014
BindingDB Entry DOI: 10.7270/Q2HQ40KN
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50454088
PNG
(5''-O-(Sulfamoyl)Adenosine | 5''-O-Sulfamoyladenos...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H14N6O6S/c11-8-5-9(14-2-13-8)16(3-15-5)10-7(18)6(17)4(22-10)1-21-23(12,19)20/h2-4,6-7,10,17-18H,1H2,(H2,11,13,14)(H2,12,19,20)/t4-,6-,7-,10-/m1/s1
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6.35E+3n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CA1 expressed in Escherichia coli assessed as reduction in CO2 hydration by stopped flow assay


Bioorg Med Chem Lett 28: 3009-3013 (2018)


Article DOI: 10.1016/j.bmcl.2018.04.038
BindingDB Entry DOI: 10.7270/Q2VX0K4H
More data for this
Ligand-Target Pair
Adenosine receptor A2a and A3


(Rattus norvegicus)
BDBM50454088
PNG
(5''-O-(Sulfamoyl)Adenosine | 5''-O-Sulfamoyladenos...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H14N6O6S/c11-8-5-9(14-2-13-8)16(3-15-5)10-7(18)6(17)4(22-10)1-21-23(12,19)20/h2-4,6-7,10,17-18H,1H2,(H2,11,13,14)(H2,12,19,20)/t4-,6-,7-,10-/m1/s1
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1.10E+4n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Binding affinity determined by displacement of specific binding of [125I]N-(4-amino-3-iodophenethyl)-adenosine in membranes of CHO cells stably trans...


J Med Chem 38: 1174-88 (1995)


Article DOI: 10.1021/jm00007a014
BindingDB Entry DOI: 10.7270/Q2HQ40KN
More data for this
Ligand-Target Pair
tRNA synthetase (GluRS)


(Escherichia coli)
BDBM18123
PNG
((5S)-5-{[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COS(=O)(=O)NC(=O)[C@@H]2CCC(=O)N2)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C15H19N7O8S/c16-12-9-13(18-4-17-12)22(5-19-9)15-11(25)10(24)7(30-15)3-29-31(27,28)21-14(26)6-1-2-8(23)20-6/h4-7,10-11,15,24-25H,1-3H2,(H,20,23)(H,21,26)(H2,16,17,18)/t6-,7+,10+,11+,15+/m0/s1
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1.50E+4 -6.84n/an/an/an/an/a7.237



CREFSIP



Assay Description
The Km and Kappm for the amino acid substrate were first calculated from Lineweaver-Burk plots. The Ki values were calculated from the Kappm vs [I] p...


J Enzyme Inhib Med Chem 20: 61-7 (2005)


Article DOI: 10.1080/14756360400002007
BindingDB Entry DOI: 10.7270/Q2X0659C
More data for this
Ligand-Target Pair
Serine--tRNA ligase


(Escherichia coli (strain K12))
BDBM50339906
PNG
(((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihyd...)
Show SMILES N[C@@H](CO)C(=O)NS(=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C13H19N7O8S/c14-5(1-21)12(24)19-29(25,26)27-2-6-8(22)9(23)13(28-6)20-4-18-7-10(15)16-3-17-11(7)20/h3-6,8-9,13,21-23H,1-2,14H2,(H,19,24)(H2,15,16,17)/t5-,6+,8+,9+,13+/m0/s1
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n/an/a 210n/an/an/an/an/an/a



University of Warwick

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His10-tagged Escherichia coli B ER2560 SerRS expressed in Lemo21(DE3) using Ap4A as substrate in presence of serine by leuco...


J Med Chem 62: 9703-9717 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01131
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine--tRNA ligase


(Staphylococcus aureus (strain NCTC 8325 / PS 47))
BDBM50339906
PNG
(((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihyd...)
Show SMILES N[C@@H](CO)C(=O)NS(=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C13H19N7O8S/c14-5(1-21)12(24)19-29(25,26)27-2-6-8(22)9(23)13(28-6)20-4-18-7-10(15)16-3-17-11(7)20/h3-6,8-9,13,21-23H,1-2,14H2,(H,19,24)(H2,15,16,17)/t5-,6+,8+,9+,13+/m0/s1
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n/an/a 230n/an/an/an/an/an/a



University of Warwick

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His10-tagged Staphylococcus aureus seg50 SerRS expressed in Lemo21(DE3) using Ap4A as substrate in presence of serine by leu...


J Med Chem 62: 9703-9717 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01131
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine--tRNA ligase


(Escherichia coli (strain K12))
BDBM50339906
PNG
(((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihyd...)
Show SMILES N[C@@H](CO)C(=O)NS(=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C13H19N7O8S/c14-5(1-21)12(24)19-29(25,26)27-2-6-8(22)9(23)13(28-6)20-4-18-7-10(15)16-3-17-11(7)20/h3-6,8-9,13,21-23H,1-2,14H2,(H,19,24)(H2,15,16,17)/t5-,6+,8+,9+,13+/m0/s1
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n/an/an/a 1.30n/an/an/an/an/a



University of Warwick

Curated by ChEMBL


Assay Description
Binding affinity to C-terminal His10-tagged Escherichia coli B ER2560 SerRS expressed in Lemo21(DE3) SerRS assessed as dissociation constant by isoth...


J Med Chem 62: 9703-9717 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01131
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine--tRNA ligase


(Escherichia coli (strain K12))
BDBM50339906
PNG
(((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihyd...)
Show SMILES N[C@@H](CO)C(=O)NS(=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C13H19N7O8S/c14-5(1-21)12(24)19-29(25,26)27-2-6-8(22)9(23)13(28-6)20-4-18-7-10(15)16-3-17-11(7)20/h3-6,8-9,13,21-23H,1-2,14H2,(H,19,24)(H2,15,16,17)/t5-,6+,8+,9+,13+/m0/s1
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n/an/an/a 1.30n/an/an/an/an/a



University of Warwick

Curated by ChEMBL


Assay Description
Binding affinity to C-terminal His10-tagged Escherichia coli B ER2560 SerRS expressed in Lemo21(DE3) SerRS assessed as dissociation constant by isoth...


J Med Chem 62: 9703-9717 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01131
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine--tRNA ligase


(Staphylococcus aureus (strain NCTC 8325 / PS 47))
BDBM50339906
PNG
(((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihyd...)
Show SMILES N[C@@H](CO)C(=O)NS(=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C13H19N7O8S/c14-5(1-21)12(24)19-29(25,26)27-2-6-8(22)9(23)13(28-6)20-4-18-7-10(15)16-3-17-11(7)20/h3-6,8-9,13,21-23H,1-2,14H2,(H,19,24)(H2,15,16,17)/t5-,6+,8+,9+,13+/m0/s1
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n/an/a 230n/an/an/an/an/an/a



University of Warwick

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His10-tagged Staphylococcus aureus seg50 SerRS expressed in Lemo21(DE3) using Ap4A as substrate in presence of serine by leu...


J Med Chem 62: 9703-9717 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01131
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine--tRNA ligase


(Escherichia coli (strain K12))
BDBM50339906
PNG
(((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihyd...)
Show SMILES N[C@@H](CO)C(=O)NS(=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C13H19N7O8S/c14-5(1-21)12(24)19-29(25,26)27-2-6-8(22)9(23)13(28-6)20-4-18-7-10(15)16-3-17-11(7)20/h3-6,8-9,13,21-23H,1-2,14H2,(H,19,24)(H2,15,16,17)/t5-,6+,8+,9+,13+/m0/s1
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n/an/a 210n/an/an/an/an/an/a



University of Warwick

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His10-tagged Escherichia coli B ER2560 SerRS expressed in Lemo21(DE3) using Ap4A as substrate in presence of serine by leuco...


J Med Chem 62: 9703-9717 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01131
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine--tRNA ligase, cytoplasmic


(Homo sapiens)
BDBM50339906
PNG
(((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihyd...)
Show SMILES N[C@@H](CO)C(=O)NS(=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C13H19N7O8S/c14-5(1-21)12(24)19-29(25,26)27-2-6-8(22)9(23)13(28-6)20-4-18-7-10(15)16-3-17-11(7)20/h3-6,8-9,13,21-23H,1-2,14H2,(H,19,24)(H2,15,16,17)/t5-,6+,8+,9+,13+/m0/s1
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n/an/a 2.17E+3n/an/an/an/an/an/a



University of Warwick

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal polyHis-tagged SerRS expressed in Escherichia coli BL21 (DE3) using Ap4A as substrate in presence of serine by leucono...


J Med Chem 62: 9703-9717 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01131
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Methionyl-tRNA synthetase


(Escherichia coli (strain K12))
BDBM50366860
PNG
(CHEMBL603509)
Show SMILES CSCC[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C15H23N7O7S2/c1-30-3-2-7(16)14(25)21-31(26,27)28-4-8-10(23)11(24)15(29-8)22-6-20-9-12(17)18-5-19-13(9)22/h5-8,10-11,15,23-24H,2-4,16H2,1H3,(H,21,25)(H2,17,18,19)/t7-,8+,10+,11+,15?/m0/s1
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n/an/a 83n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibitory concentration against Escherichia coli Met-tRNA synthetase


Bioorg Med Chem Lett 15: 3389-93 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.035
BindingDB Entry DOI: 10.7270/Q28G8MGP
More data for this
Ligand-Target Pair
Methionyl-tRNA synthetase


(Homo sapiens (Human))
BDBM50366863
PNG
(CHEMBL605806)
Show SMILES CCCCC#Cc1nc(N)c2ncn(C3O[C@H](COS(=O)(=O)NC(=O)[C@@H](N)CCSC)[C@@H](O)[C@H]3O)c2n1
Show InChI InChI=1S/C21H31N7O7S2/c1-3-4-5-6-7-14-25-18(23)15-19(26-14)28(11-24-15)21-17(30)16(29)13(35-21)10-34-37(32,33)27-20(31)12(22)8-9-36-2/h11-13,16-17,21,29-30H,3-5,8-10,22H2,1-2H3,(H,27,31)(H2,23,25,26)/t12-,13+,16+,17+,21?/m0/s1
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n/an/a 1.90E+3n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibitory activity against Escherichia coli Methionyl-tRNA synthetase was determined


Bioorg Med Chem Lett 13: 1087-92 (2003)


Article DOI: 10.1016/s0960-894x(03)00020-9
BindingDB Entry DOI: 10.7270/Q29K4BRS
More data for this
Ligand-Target Pair
Serine--tRNA ligase, cytoplasmic


(Homo sapiens)
BDBM50339906
PNG
(((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihyd...)
Show SMILES N[C@@H](CO)C(=O)NS(=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C13H19N7O8S/c14-5(1-21)12(24)19-29(25,26)27-2-6-8(22)9(23)13(28-6)20-4-18-7-10(15)16-3-17-11(7)20/h3-6,8-9,13,21-23H,1-2,14H2,(H,19,24)(H2,15,16,17)/t5-,6+,8+,9+,13+/m0/s1
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n/an/a 2.17E+3n/an/an/an/an/an/a



University of Warwick

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal polyHis-tagged SerRS expressed in Escherichia coli BL21 (DE3) using Ap4A as substrate in presence of serine by leucono...


J Med Chem 62: 9703-9717 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01131
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Methionyl-tRNA synthetase


(Homo sapiens (Human))
BDBM50366861
PNG
(CHEMBL605595)
Show SMILES CSCC[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(N)nc(nc12)C#C
Show InChI InChI=1S/C17H23N7O7S2/c1-3-10-21-14(19)11-15(22-10)24(7-20-11)17-13(26)12(25)9(31-17)6-30-33(28,29)23-16(27)8(18)4-5-32-2/h1,7-9,12-13,17,25-26H,4-6,18H2,2H3,(H,23,27)(H2,19,21,22)/t8-,9+,12+,13+,17?/m0/s1
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n/an/a 1.10E+3n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibitory activity against Escherichia coli Methionyl-tRNA synthetase was determined


Bioorg Med Chem Lett 13: 1087-92 (2003)


Article DOI: 10.1016/s0960-894x(03)00020-9
BindingDB Entry DOI: 10.7270/Q29K4BRS
More data for this
Ligand-Target Pair
Isoleucyl-tRNA synthetase


(Homo sapiens (Human))
BDBM50366859
PNG
(CHEMBL605389)
Show SMILES CC[C@H](C)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(NC)nc(I)nc12
Show InChI InChI=1S/C17H26IN7O7S/c1-4-7(2)9(19)15(28)24-33(29,30)31-5-8-11(26)12(27)16(32-8)25-6-21-10-13(20-3)22-17(18)23-14(10)25/h6-9,11-12,16,26-27H,4-5,19H2,1-3H3,(H,24,28)(H,20,22,23)/t7-,8+,9-,11+,12+,16?/m0/s1
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n/an/a 2.22E+4n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibitory activity against Escherichia coli Isoleucyl-tRNA synthetase was determined


Bioorg Med Chem Lett 13: 1087-92 (2003)


Article DOI: 10.1016/s0960-894x(03)00020-9
BindingDB Entry DOI: 10.7270/Q29K4BRS
More data for this
Ligand-Target Pair
Threonyl-tRNA synthetase


(Homo sapiens (Human))
BDBM50366646
PNG
(CHEMBL1163068)
Show SMILES C[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C14H21N7O8S/c1-5(22)7(15)13(25)20-30(26,27)28-2-6-9(23)10(24)14(29-6)21-4-19-8-11(16)17-3-18-12(8)21/h3-7,9-10,14,22-24H,2,15H2,1H3,(H,20,25)(H2,16,17,18)/t5-,6-,7+,9-,10-,14-/m1/s1
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n/an/a 15n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against cognate Staphylococcus aureus threonyl tRNA synthetase


Bioorg Med Chem Lett 10: 1871-4 (2000)


Article DOI: 10.1016/s0960-894x(00)00360-7
BindingDB Entry DOI: 10.7270/Q2TX3FWJ
More data for this
Ligand-Target Pair
Histidyl-tRNA synthetase


(Homo sapiens (Human))
BDBM50091516
PNG
(5'-O-[(L-HISTIDYLAMINO)SULFONYL]ADENOSINE | CHEMBL...)
Show SMILES N[C@@H](Cc1cnc[nH]1)C(=O)NS(=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C16H21N9O7S/c17-8(1-7-2-19-4-20-7)15(28)24-33(29,30)31-3-9-11(26)12(27)16(32-9)25-6-23-10-13(18)21-5-22-14(10)25/h2,4-6,8-9,11-12,16,26-27H,1,3,17H2,(H,19,20)(H,24,28)(H2,18,21,22)/t8-,9+,11+,12+,16+/m0/s1
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n/an/a 130n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against cognate Staphylococcus aureus Histidyl-tRNA synthetase


Bioorg Med Chem Lett 10: 1871-4 (2000)


Article DOI: 10.1016/s0960-894x(00)00360-7
BindingDB Entry DOI: 10.7270/Q2TX3FWJ
More data for this
Ligand-Target Pair
Arginyl-tRNA synthetase


(Homo sapiens (Human))
BDBM50091515
PNG
(Aminoalkyl adenylate and aminoacyl sulfamate analo...)
Show SMILES N[C@@H](CCCNC(N)=[NH2+])C(=O)NS(=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C16H26N10O7S/c17-7(2-1-3-21-16(19)20)14(29)25-34(30,31)32-4-8-10(27)11(28)15(33-8)26-6-24-9-12(18)22-5-23-13(9)26/h5-8,10-11,15,27-28H,1-4,17H2,(H,25,29)(H2,18,22,23)(H4,19,20,21)/p+1/t7-,8+,10+,11+,15+/m0/s1
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n/an/a 4.5n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against cognate Staphylococcus aureus Arginyl-tRNA synthetase


Bioorg Med Chem Lett 10: 1871-4 (2000)


Article DOI: 10.1016/s0960-894x(00)00360-7
BindingDB Entry DOI: 10.7270/Q2TX3FWJ
More data for this
Ligand-Target Pair
L-cysteine:1D-myo-inositol 2-amino-2-deoxy-alpha-D-glucopyranoside ligase


(Mycobacterium tuberculosis)
BDBM50339907
PNG
(((S)-2-amino-3-carboxypropanoyl)(((2R,3S,4R,5R)-5-...)
Show SMILES N[C@@H](CC(O)=O)C(=O)NS(=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C14H19N7O9S/c15-5(1-7(22)23)13(26)20-31(27,28)29-2-6-9(24)10(25)14(30-6)21-4-19-8-11(16)17-3-18-12(8)21/h3-6,9-10,14,24-25H,1-2,15H2,(H,20,26)(H,22,23)(H2,16,17,18)/t5-,6+,9+,10+,14+/m0/s1
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n/an/a 1.20E+6n/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant MBP-tagged MshC assessed as formation of fluorescently labeled Cys-GlcN-Ins by HPLC


Bioorg Med Chem Lett 21: 2480-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.042
BindingDB Entry DOI: 10.7270/Q26Q1XKW
More data for this
Ligand-Target Pair
L-cysteine:1D-myo-inositol 2-amino-2-deoxy-alpha-D-glucopyranoside ligase


(Mycobacterium tuberculosis)
BDBM50339906
PNG
(((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihyd...)
Show SMILES N[C@@H](CO)C(=O)NS(=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C13H19N7O8S/c14-5(1-21)12(24)19-29(25,26)27-2-6-8(22)9(23)13(28-6)20-4-18-7-10(15)16-3-17-11(7)20/h3-6,8-9,13,21-23H,1-2,14H2,(H,19,24)(H2,15,16,17)/t5-,6+,8+,9+,13+/m0/s1
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n/an/a 5.00E+6n/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant MBP-tagged MshC assessed as formation of fluorescently labeled Cys-GlcN-Ins by HPLC


Bioorg Med Chem Lett 21: 2480-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.042
BindingDB Entry DOI: 10.7270/Q26Q1XKW
More data for this
Ligand-Target Pair
Isoleucyl-tRNA synthetase


(Homo sapiens (Human))
BDBM50366862
PNG
(CHEMBL605592)
Show SMILES CC[C@H](C)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(N)nc(nc12)C#C
Show InChI InChI=1S/C18H25N7O7S/c1-4-8(3)11(19)17(28)24-33(29,30)31-6-9-13(26)14(27)18(32-9)25-7-21-12-15(20)22-10(5-2)23-16(12)25/h2,7-9,11,13-14,18,26-27H,4,6,19H2,1,3H3,(H,24,28)(H2,20,22,23)/t8-,9+,11-,13+,14+,18?/m0/s1
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n/an/a 39n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibitory activity against Escherichia coli Isoleucyl-tRNA synthetase was determined


Bioorg Med Chem Lett 13: 1087-92 (2003)


Article DOI: 10.1016/s0960-894x(03)00020-9
BindingDB Entry DOI: 10.7270/Q29K4BRS
More data for this
Ligand-Target Pair

Activity Spreadsheet -- ITC Data from BindingDB

Found 1 hit for monomerid = 18138,18122,18123,18127,50454088,50091515,50091516,50339906,50339907,50366646,50366859,50366860,50366861,50366862,50366863
Cell (A)Syringe (B)Cell
Links
Syringe
Links
Cell + Syr
Links
ΔG°
kcal/mole
-TΔS°
kcal/mole
ΔH°
kcal/mole
log KpHTemp
°C
tRNA synthetase (GlyRS)

(Bombyx mori)
BDBM18138
JPEG
(2-amino-1-[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-...)
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PC sid
PDB
-8.9335.6-44.76.577.2024.9



Medical College of Ohio





Biochemistry 42: 5333-40 (2003)