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Compile Data Set for Download or QSAR

Found 25 hits Enz. Inhib. hit(s) with Target = 'tRNA synthetase (IleRS)' AND taxid = 83333   
Target
(Institution)
LigandTarget
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
tRNA synthetase (IleRS)


(Escherichia coli)
BDBM18152
PNG
((2S,3S)-2-amino-3,4-dimethylpentanoic acid | L-2-A...)
Show SMILES CC(C)[C@H](C)[C@H](N)C(O)=O
Show InChI InChI=1S/C7H15NO2/c1-4(2)5(3)6(8)7(9)10/h4-6H,8H2,1-3H3,(H,9,10)/t5-,6-/m0/s1
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4.55E+4 -24.4n/an/an/an/an/a7.520



Gesellschaft Fur Molekularbiolische Forschung mbH



Assay Description
Utilizing an analytical ultracentrifuge, the binding constants of various amino acids and isoleucine analogues to IleRS were estimated from their com...


Eur J Biochem 66: 147-55 (1976)

More data for this
Ligand-Target Pair
tRNA synthetase (IleRS)


(Escherichia coli)
BDBM18150
PNG
((2S,3S)-2-amino-3-methylhexanoic acid | L-2-Amino-...)
Show SMILES CCC[C@H](C)[C@H](N)C(O)=O
Show InChI InChI=1S/C7H15NO2/c1-3-4-5(2)6(8)7(9)10/h5-6H,3-4,8H2,1-2H3,(H,9,10)/t5-,6-/m0/s1
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5.00E+4 -24.1n/an/an/an/an/a7.520



Gesellschaft Fur Molekularbiolische Forschung mbH



Assay Description
Utilizing an analytical ultracentrifuge, the binding constants of various amino acids and isoleucine analogues to IleRS were estimated from their com...


Eur J Biochem 66: 147-55 (1976)

More data for this
Ligand-Target Pair
tRNA synthetase (IleRS)


(Escherichia coli)
BDBM18149
PNG
((3S)-2-amino-3-methylhexanoic acid | DL-2-Amino-3S...)
Show SMILES CCC[C@H](C)C(N)C(O)=O
Show InChI InChI=1S/C7H15NO2/c1-3-4-5(2)6(8)7(9)10/h5-6H,3-4,8H2,1-2H3,(H,9,10)/t5-,6?/m0/s1
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5.88E+4 -23.7n/an/an/an/an/a7.520



Gesellschaft Fur Molekularbiolische Forschung mbH



Assay Description
Utilizing an analytical ultracentrifuge, the binding constants of various amino acids and isoleucine analogues to IleRS were estimated from their com...


Eur J Biochem 66: 147-55 (1976)

More data for this
Ligand-Target Pair
tRNA synthetase (IleRS)


(Escherichia coli)
BDBM18144
PNG
(2-amino-3-ethylpentanoic acid | DL-2-Amino-3-ethyl...)
Show SMILES CCC(CC)C(N)C(O)=O
Show InChI InChI=1S/C7H15NO2/c1-3-5(4-2)6(8)7(9)10/h5-6H,3-4,8H2,1-2H3,(H,9,10)
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5.30E+5 -18.4n/an/an/an/an/a7.520



Gesellschaft Fur Molekularbiolische Forschung mbH



Assay Description
Utilizing an analytical ultracentrifuge, the binding constants of various amino acids and isoleucine analogues to IleRS were estimated from their com...


Eur J Biochem 66: 147-55 (1976)

More data for this
Ligand-Target Pair
tRNA synthetase (IleRS)


(Escherichia coli)
BDBM18145
PNG
((2S)-2-amino-3-ethylpentanoic acid | L-2-Amino-3-e...)
Show SMILES CCC(CC)[C@H](N)C(O)=O
Show InChI InChI=1S/C7H15NO2/c1-3-5(4-2)6(8)7(9)10/h5-6H,3-4,8H2,1-2H3,(H,9,10)/t6-/m0/s1
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5.60E+5 -18.2n/an/an/an/an/a7.520



Gesellschaft Fur Molekularbiolische Forschung mbH



Assay Description
Utilizing an analytical ultracentrifuge, the binding constants of various amino acids and isoleucine analogues to IleRS were estimated from their com...


Eur J Biochem 66: 147-55 (1976)

More data for this
Ligand-Target Pair
tRNA synthetase (IleRS)


(Escherichia coli)
BDBM18146
PNG
(2-amino-3,3-dimethylpentanoic acid | DL-2-Amino-3,...)
Show SMILES CCC(C)(C)C(N)C(O)=O
Show InChI InChI=1S/C7H15NO2/c1-4-7(2,3)5(8)6(9)10/h5H,4,8H2,1-3H3,(H,9,10)
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1.25E+6 -16.3n/an/an/an/an/a7.520



Gesellschaft Fur Molekularbiolische Forschung mbH



Assay Description
Utilizing an analytical ultracentrifuge, the binding constants of various amino acids and isoleucine analogues to IleRS were estimated from their com...


Eur J Biochem 66: 147-55 (1976)

More data for this
Ligand-Target Pair
tRNA synthetase (IleRS)


(Escherichia coli)
BDBM18151
PNG
((3R)-2-amino-3-methylhexanoic acid | DL-2-Amino-3R...)
Show SMILES CCC[C@@H](C)C(N)C(O)=O
Show InChI InChI=1S/C7H15NO2/c1-3-4-5(2)6(8)7(9)10/h5-6H,3-4,8H2,1-2H3,(H,9,10)/t5-,6?/m1/s1
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1.67E+6 -15.6n/an/an/an/an/a7.520



Gesellschaft Fur Molekularbiolische Forschung mbH



Assay Description
Utilizing an analytical ultracentrifuge, the binding constants of various amino acids and isoleucine analogues to IleRS were estimated from their com...


Eur J Biochem 66: 147-55 (1976)

More data for this
Ligand-Target Pair
tRNA synthetase (IleRS)


(Escherichia coli)
BDBM18141
PNG
((2S,4S)-2-amino-4-methylhexanoic acid | L-2-Amino-...)
Show SMILES CC[C@H](C)C[C@H](N)C(O)=O
Show InChI InChI=1S/C7H15NO2/c1-3-5(2)4-6(8)7(9)10/h5-6H,3-4,8H2,1-2H3,(H,9,10)/t5-,6-/m0/s1
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2.00E+6 -15.1n/an/an/an/an/a7.520



Gesellschaft Fur Molekularbiolische Forschung mbH



Assay Description
Utilizing an analytical ultracentrifuge, the binding constants of various amino acids and isoleucine analogues to IleRS were estimated from their com...


Eur J Biochem 66: 147-55 (1976)

More data for this
Ligand-Target Pair
tRNA synthetase (IleRS)


(Escherichia coli)
BDBM18143
PNG
((2S)-2-amino-5-methylhexanoic acid | L-2-Amino-5-m...)
Show SMILES CC(C)CC[C@H](N)C(O)=O
Show InChI InChI=1S/C7H15NO2/c1-5(2)3-4-6(8)7(9)10/h5-6H,3-4,8H2,1-2H3,(H,9,10)/t6-/m0/s1
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2.50E+6 -14.6n/an/an/an/an/a7.520



Gesellschaft Fur Molekularbiolische Forschung mbH



Assay Description
Utilizing an analytical ultracentrifuge, the binding constants of various amino acids and isoleucine analogues to IleRS were estimated from their com...


Eur J Biochem 66: 147-55 (1976)

More data for this
Ligand-Target Pair
tRNA synthetase (IleRS)


(Escherichia coli)
BDBM18155
PNG
((3S)-2-amino-3-methylheptanoic acid | DL-2-Amino-3...)
Show SMILES CCCC[C@H](C)C(N)C(O)=O
Show InChI InChI=1S/C8H17NO2/c1-3-4-5-6(2)7(9)8(10)11/h6-7H,3-5,9H2,1-2H3,(H,10,11)/t6-,7?/m0/s1
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2.50E+6 -14.6n/an/an/an/an/a7.520



Gesellschaft Fur Molekularbiolische Forschung mbH



Assay Description
Utilizing an analytical ultracentrifuge, the binding constants of various amino acids and isoleucine analogues to IleRS were estimated from their com...


Eur J Biochem 66: 147-55 (1976)

More data for this
Ligand-Target Pair
tRNA synthetase (IleRS)


(Escherichia coli)
BDBM18142
PNG
(2-amino-5-methylhexanoic acid | DL-2-Amino-5-methy...)
Show SMILES CC(C)CCC(N)C(O)=O
Show InChI InChI=1S/C7H15NO2/c1-5(2)3-4-6(8)7(9)10/h5-6H,3-4,8H2,1-2H3,(H,9,10)
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3.33E+6 -13.9n/an/an/an/an/a7.520



Gesellschaft Fur Molekularbiolische Forschung mbH



Assay Description
Utilizing an analytical ultracentrifuge, the binding constants of various amino acids and isoleucine analogues to IleRS were estimated from their com...


Eur J Biochem 66: 147-55 (1976)

More data for this
Ligand-Target Pair
tRNA synthetase (IleRS)


(Escherichia coli)
BDBM18153
PNG
((3R)-2-amino-3,4-dimethylpentanoic acid | DL-2-Ami...)
Show SMILES CC(C)[C@@H](C)C(N)C(O)=O
Show InChI InChI=1S/C7H15NO2/c1-4(2)5(3)6(8)7(9)10/h4-6H,8H2,1-3H3,(H,9,10)/t5-,6?/m1/s1
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3.33E+6 -13.9n/an/an/an/an/a7.520



Gesellschaft Fur Molekularbiolische Forschung mbH



Assay Description
Utilizing an analytical ultracentrifuge, the binding constants of various amino acids and isoleucine analogues to IleRS were estimated from their com...


Eur J Biochem 66: 147-55 (1976)

More data for this
Ligand-Target Pair
tRNA synthetase (IleRS)


(Escherichia coli)
BDBM18154
PNG
((2S,3R)-2-amino-3,4-dimethylpentanoic acid | L-2-A...)
Show SMILES CC(C)[C@@H](C)[C@H](N)C(O)=O
Show InChI InChI=1S/C7H15NO2/c1-4(2)5(3)6(8)7(9)10/h4-6H,8H2,1-3H3,(H,9,10)/t5-,6+/m1/s1
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5.00E+6 -12.9n/an/an/an/an/a7.520



Gesellschaft Fur Molekularbiolische Forschung mbH



Assay Description
Utilizing an analytical ultracentrifuge, the binding constants of various amino acids and isoleucine analogues to IleRS were estimated from their com...


Eur J Biochem 66: 147-55 (1976)

More data for this
Ligand-Target Pair
tRNA synthetase (IleRS)


(Escherichia coli)
BDBM18157
PNG
((3S)-2-amino-3-ethylhexanoic acid | DL-2-Amino-3S-...)
Show SMILES CCC[C@H](CC)C(N)C(O)=O
Show InChI InChI=1S/C8H17NO2/c1-3-5-6(4-2)7(9)8(10)11/h6-7H,3-5,9H2,1-2H3,(H,10,11)/t6-,7?/m0/s1
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5.00E+6 -12.9n/an/an/an/an/a7.520



Gesellschaft Fur Molekularbiolische Forschung mbH



Assay Description
Utilizing an analytical ultracentrifuge, the binding constants of various amino acids and isoleucine analogues to IleRS were estimated from their com...


Eur J Biochem 66: 147-55 (1976)

More data for this
Ligand-Target Pair
tRNA synthetase (IleRS)


(Escherichia coli)
BDBM18158
PNG
((3R)-2-amino-3-ethylhexanoic acid | DL-2-Amino-3R-...)
Show SMILES CCC[C@@H](CC)C(N)C(O)=O
Show InChI InChI=1S/C8H17NO2/c1-3-5-6(4-2)7(9)8(10)11/h6-7H,3-5,9H2,1-2H3,(H,10,11)/t6-,7?/m1/s1
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5.00E+6 -12.9n/an/an/an/an/a7.520



Gesellschaft Fur Molekularbiolische Forschung mbH



Assay Description
Utilizing an analytical ultracentrifuge, the binding constants of various amino acids and isoleucine analogues to IleRS were estimated from their com...


Eur J Biochem 66: 147-55 (1976)

More data for this
Ligand-Target Pair
tRNA synthetase (IleRS)


(Escherichia coli)
BDBM18159
PNG
((2S)-2-amino-3-methylpentan-1-ol | L-isoleucinol)
Show SMILES CCC(C)[C@H](N)CO
Show InChI InChI=1S/C6H15NO/c1-3-5(2)6(7)4-8/h5-6,8H,3-4,7H2,1-2H3/t5?,6-/m1/s1
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8.33E+6 -11.7n/an/an/an/an/a7.520



Gesellschaft Fur Molekularbiolische Forschung mbH



Assay Description
Utilizing an analytical ultracentrifuge, the binding constants of various amino acids and isoleucine analogues to IleRS were estimated from their com...


Eur J Biochem 66: 147-55 (1976)

More data for this
Ligand-Target Pair
tRNA synthetase (IleRS)


(Escherichia coli)
BDBM18148
PNG
((2S)-2-amino-4,4-dimethylpentanoic acid | L-2-Amin...)
Show SMILES CC(C)(C)C[C@H](N)C(O)=O
Show InChI InChI=1S/C7H15NO2/c1-7(2,3)4-5(8)6(9)10/h5H,4,8H2,1-3H3,(H,9,10)/t5-/m0/s1
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1.25E+7 -10.7n/an/an/an/an/a7.520



Gesellschaft Fur Molekularbiolische Forschung mbH



Assay Description
Utilizing an analytical ultracentrifuge, the binding constants of various amino acids and isoleucine analogues to IleRS were estimated from their com...


Eur J Biochem 66: 147-55 (1976)

More data for this
Ligand-Target Pair
tRNA synthetase (IleRS)


(Escherichia coli)
BDBM18147
PNG
(2-amino-4,4-dimethylpentanoic acid | DL-2-Amino-4,...)
Show SMILES CC(C)(C)CC(N)C(O)=O
Show InChI InChI=1S/C7H15NO2/c1-7(2,3)4-5(8)6(9)10/h5H,4,8H2,1-3H3,(H,9,10)
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1.25E+7 -10.7n/an/an/an/an/a7.520



Gesellschaft Fur Molekularbiolische Forschung mbH



Assay Description
Utilizing an analytical ultracentrifuge, the binding constants of various amino acids and isoleucine analogues to IleRS were estimated from their com...


Eur J Biochem 66: 147-55 (1976)

More data for this
Ligand-Target Pair
tRNA synthetase (IleRS)


(Escherichia coli)
BDBM18160
PNG
((2S)-2-amino-3-methylbutan-1-ol | L-Valinol)
Show SMILES CC(C)[C@H](N)CO
Show InChI InChI=1S/C5H13NO/c1-4(2)5(6)3-7/h4-5,7H,3,6H2,1-2H3/t5-/m1/s1
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1.43E+7 -10.4n/an/an/an/an/a7.520



Gesellschaft Fur Molekularbiolische Forschung mbH



Assay Description
Utilizing an analytical ultracentrifuge, the binding constants of various amino acids and isoleucine analogues to IleRS were estimated from their com...


Eur J Biochem 66: 147-55 (1976)

More data for this
Ligand-Target Pair
tRNA synthetase (IleRS)


(Escherichia coli)
BDBM18139
PNG
((2S)-2-aminoheptanoic acid | L-2-Amino-heptanoic a...)
Show SMILES CCCCC[C@H](N)C(O)=O
Show InChI InChI=1S/C7H15NO2/c1-2-3-4-5-6(8)7(9)10/h6H,2-5,8H2,1H3,(H,9,10)/t6-/m0/s1
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1.67E+7 -9.98n/an/an/an/an/a7.520



Gesellschaft Fur Molekularbiolische Forschung mbH



Assay Description
Utilizing an analytical ultracentrifuge, the binding constants of various amino acids and isoleucine analogues to IleRS were estimated from their com...


Eur J Biochem 66: 147-55 (1976)

More data for this
Ligand-Target Pair
tRNA synthetase (IleRS)


(Escherichia coli)
BDBM18156
PNG
((3R)-2-amino-3-methylheptanoic acid | DL-2-Amino-3...)
Show SMILES CCCC[C@@H](C)C(N)C(O)=O
Show InChI InChI=1S/C8H17NO2/c1-3-4-5-6(2)7(9)8(10)11/h6-7H,3-5,9H2,1-2H3,(H,10,11)/t6-,7?/m1/s1
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1.67E+7 -9.98n/an/an/an/an/a7.520



Gesellschaft Fur Molekularbiolische Forschung mbH



Assay Description
Utilizing an analytical ultracentrifuge, the binding constants of various amino acids and isoleucine analogues to IleRS were estimated from their com...


Eur J Biochem 66: 147-55 (1976)

More data for this
Ligand-Target Pair
tRNA synthetase (IleRS)


(Escherichia coli)
BDBM50366869
PNG
(CHEMBL603510)
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)ncnc12
Show InChI InChI=1S/C16H25N7O7S/c1-3-7(2)9(17)15(26)22-31(27,28)29-4-8-11(24)12(25)16(30-8)23-6-21-10-13(18)19-5-20-14(10)23/h5-9,11-12,16,24-25H,3-4,17H2,1-2H3,(H,22,26)(H2,18,19,20)/t7-,8+,9-,11+,12+,16?/m0/s1
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n/an/a 265n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibitory concentration against Escherichia coli Ile-tRNA synthetase


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

More data for this
Ligand-Target Pair
tRNA synthetase (IleRS)


(Escherichia coli)
BDBM50168733
PNG
((1S,2S)-1-[(2R,5R)-5-(6-Amino-purin-9-yl)-tetrahyd...)
Show SMILES CC[C@H](C)[C@H]([NH3+])C(=O)NS(=O)(=O)O[C@@H]1CC[C@@H](O1)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C15H23N7O5S/c1-3-8(2)11(16)15(23)21-28(24,25)27-10-5-4-9(26-10)22-7-20-12-13(17)18-6-19-14(12)22/h6-11H,3-5,16H2,1-2H3,(H,21,23)(H2,17,18,19)/p+1/t8-,9+,10+,11-/m0/s1
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n/an/a 6.40E+3n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibitory concentration against Escherichia coli Ile-tRNA synthetase


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

More data for this
Ligand-Target Pair
tRNA synthetase (IleRS)


(Escherichia coli)
BDBM50370456
PNG
(CHEMBL1789970)
Show SMILES CC[C@H](C)[C@H](N)C(=O)NS(=O)(=O)O[C@@H]1C[C@@H](O)[C@@H](O1)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C15H23N7O6S/c1-3-7(2)10(16)14(24)21-29(25,26)28-9-4-8(23)15(27-9)22-6-20-11-12(17)18-5-19-13(11)22/h5-10,15,23H,3-4,16H2,1-2H3,(H,21,24)(H2,17,18,19)/t7-,8+,9+,10-,15+/m0/s1
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n/an/a 3.50E+4n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibitory concentration against Escherichia coli Ile-tRNA synthetase


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

More data for this
Ligand-Target Pair
tRNA synthetase (IleRS)


(Escherichia coli)
BDBM50370457
PNG
(CHEMBL1789972)
Show SMILES CC[C@H](C)[C@H](N)C(=O)NS(=O)(=O)O[C@H]1O[C@H](C[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C15H23N7O6S/c1-3-7(2)10(16)14(24)21-29(25,26)28-15-8(23)4-9(27-15)22-6-20-11-12(17)18-5-19-13(11)22/h5-10,15,23H,3-4,16H2,1-2H3,(H,21,24)(H2,17,18,19)/t7-,8-,9+,10-,15+/m0/s1
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 2.80E+5n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibitory concentration against Escherichia coli Ile-tRNA synthetase


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

More data for this
Ligand-Target Pair