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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 381.4
BDBM50099072
Wt: 395.4
BDBM50099074
Wt: 396.4
BDBM50099091
Wt: 337.3
BDBM50099092
Wt: 341.3
BDBM50099094
Wt: 339.4
BDBM50099095
Wt: 337.3
BDBM50099097
Wt: 325.3
BDBM50099098
Wt: 337.3
BDBM50099099
Wt: 355.4
BDBM50099100
Wt: 341.3
BDBM50099101
Wt: 337.3
BDBM50099105
Wt: 339.4
BDBM50099109
Wt: 355.4
BDBM50099112
Wt: 325.3
BDBM50099114
Displayed 1 to 15 (of 79 total )  |  Next  |  Last  >>

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

Found 15 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
Isoleucyl-tRNA synthetase


(Homo sapiens)
BDBM50099101
PNG
((S)-1-{2-[Hydroxy-(3-hydroxy-4-methoxy-benzoyl)-am...)
Show SMILES CCC(C)[C@H]([NH3+])C(=O)OCCN(O)C(=O)c1ccc(OC)c(O)c1
Show InChI InChI=1S/C16H24N2O6/c1-4-10(2)14(17)16(21)24-8-7-18(22)15(20)11-5-6-13(23-3)12(19)9-11/h5-6,9-10,14,19,22H,4,7-8,17H2,1-3H3/p+1/t10?,14-/m0/s1
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n/an/a 4.50E+3n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibitory concentration against isoleucyl-tRNA synthetase was determined by measuring decrease of the aminoacylation product [3H]- isoleucyl tRNA of...


Bioorg Med Chem Lett 11: 965-8 (2001)


Article DOI: 10.1016/s0960-894x(01)00096-8
BindingDB Entry DOI: 10.7270/Q2HX1D72
More data for this
Ligand-Target Pair
Isoleucyl-tRNA synthetase


(Homo sapiens)
BDBM50099094
PNG
((S)-1-{2-[Hydroxy-(4-hydroxy-3-methoxy-benzoyl)-am...)
Show SMILES CCC(C)[C@H]([NH3+])C(=O)OCCN(O)C(=O)c1ccc(O)c(OC)c1
Show InChI InChI=1S/C16H24N2O6/c1-4-10(2)14(17)16(21)24-8-7-18(22)15(20)11-5-6-12(19)13(9-11)23-3/h5-6,9-10,14,19,22H,4,7-8,17H2,1-3H3/p+1/t10?,14-/m0/s1
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n/an/a 1.28E+4n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibitory concentration against isoleucyl-tRNA synthetase was determined by measuring decrease of the aminoacylation product [3H]- isoleucyl tRNA of...


Bioorg Med Chem Lett 11: 965-8 (2001)


Article DOI: 10.1016/s0960-894x(01)00096-8
BindingDB Entry DOI: 10.7270/Q2HX1D72
More data for this
Ligand-Target Pair
Isoleucyl-tRNA synthetase


(Homo sapiens)
BDBM50099100
PNG
((S)-1-(2-{Hydroxy-[2-(3-hydroxy-4-methoxy-phenyl)-...)
Show SMILES CCC(C)[C@H]([NH3+])C(=O)OCCN(O)C(=O)Cc1ccc(OC)c(O)c1
Show InChI InChI=1S/C17H26N2O6/c1-4-11(2)16(18)17(22)25-8-7-19(23)15(21)10-12-5-6-14(24-3)13(20)9-12/h5-6,9,11,16,20,23H,4,7-8,10,18H2,1-3H3/p+1/t11?,16-/m0/s1
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n/an/a 2.10E+4n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibitory concentration against isoleucyl-tRNA synthetase was determined by measuring decrease of the aminoacylation product [3H]- isoleucyl tRNA of...


Bioorg Med Chem Lett 11: 965-8 (2001)


Article DOI: 10.1016/s0960-894x(01)00096-8
BindingDB Entry DOI: 10.7270/Q2HX1D72
More data for this
Ligand-Target Pair
Isoleucyl-tRNA synthetase


(Homo sapiens)
BDBM50099099
PNG
((S)-1-[(S)-2-(4-Hydroxy-3-methoxy-phenyl)-4,5-dihy...)
Show SMILES CCC(C)[C@H]([NH3+])C(=O)OC[C@@H]1COC(=N1)c1ccc(O)c(OC)c1
Show InChI InChI=1S/C17H24N2O5/c1-4-10(2)15(18)17(21)24-9-12-8-23-16(19-12)11-5-6-13(20)14(7-11)22-3/h5-7,10,12,15,20H,4,8-9,18H2,1-3H3/p+1/t10?,12-,15-/m0/s1
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n/an/a 3.86E+4n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibitory concentration against isoleucyl-tRNA synthetase was determined by measuring decrease of the aminoacylation product [3H]- isoleucyl tRNA of...


Bioorg Med Chem Lett 11: 965-8 (2001)


Article DOI: 10.1016/s0960-894x(01)00096-8
BindingDB Entry DOI: 10.7270/Q2HX1D72
More data for this
Ligand-Target Pair
Isoleucyl-tRNA synthetase


(Homo sapiens)
BDBM50099095
PNG
((S)-1-{2-[2-(4-Hydroxy-3-methoxy-phenyl)-acetylami...)
Show SMILES CCC(C)[C@H]([NH3+])C(=O)OCCNC(=O)Cc1ccc(O)c(OC)c1
Show InChI InChI=1S/C17H26N2O5/c1-4-11(2)16(18)17(22)24-8-7-19-15(21)10-12-5-6-13(20)14(9-12)23-3/h5-6,9,11,16,20H,4,7-8,10,18H2,1-3H3,(H,19,21)/p+1/t11?,16-/m0/s1
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n/an/a 4.50E+4n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibitory concentration against isoleucyl-tRNA synthetase was determined by measuring decrease of the aminoacylation product [3H]- isoleucyl tRNA of...


Bioorg Med Chem Lett 11: 965-8 (2001)


Article DOI: 10.1016/s0960-894x(01)00096-8
BindingDB Entry DOI: 10.7270/Q2HX1D72
More data for this
Ligand-Target Pair
Isoleucyl-tRNA synthetase


(Homo sapiens)
BDBM50099092
PNG
((S)-1-[(R)-2-(4-Hydroxy-3-methoxy-phenyl)-4,5-dihy...)
Show SMILES CCC(C)[C@H]([NH3+])C(=O)OC[C@H]1COC(=N1)c1ccc(O)c(OC)c1
Show InChI InChI=1S/C17H24N2O5/c1-4-10(2)15(18)17(21)24-9-12-8-23-16(19-12)11-5-6-13(20)14(7-11)22-3/h5-7,10,12,15,20H,4,8-9,18H2,1-3H3/p+1/t10?,12-,15+/m1/s1
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n/an/a 5.00E+4n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibitory concentration against isoleucyl-tRNA synthetase was determined by measuring decrease of the aminoacylation product [3H]- isoleucyl tRNA of...


Bioorg Med Chem Lett 11: 965-8 (2001)


Article DOI: 10.1016/s0960-894x(01)00096-8
BindingDB Entry DOI: 10.7270/Q2HX1D72
More data for this
Ligand-Target Pair
Isoleucyl-tRNA synthetase


(Homo sapiens)
BDBM50099109
PNG
((S)-1-{2-[2-(3-Hydroxy-4-methoxy-phenyl)-acetylami...)
Show SMILES CCC(C)[C@H]([NH3+])C(=O)OCCNC(=O)Cc1ccc(OC)c(O)c1
Show InChI InChI=1S/C17H26N2O5/c1-4-11(2)16(18)17(22)24-8-7-19-15(21)10-12-5-6-14(23-3)13(20)9-12/h5-6,9,11,16,20H,4,7-8,10,18H2,1-3H3,(H,19,21)/p+1/t11?,16-/m0/s1
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n/an/a 5.65E+4n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibitory concentration against isoleucyl-tRNA synthetase was determined by measuring decrease of the aminoacylation product [3H]- isoleucyl tRNA of...


Bioorg Med Chem Lett 11: 965-8 (2001)


Article DOI: 10.1016/s0960-894x(01)00096-8
BindingDB Entry DOI: 10.7270/Q2HX1D72
More data for this
Ligand-Target Pair
Isoleucyl-tRNA synthetase


(Homo sapiens)
BDBM50099105
PNG
((S)-1-[3-(3-Hydroxy-4-methoxy-phenyl)-4,5-dihydro-...)
Show SMILES CCC(C)[C@H]([NH3+])C(=O)OCC1CC(=NO1)c1ccc(OC)c(O)c1
Show InChI InChI=1S/C17H24N2O5/c1-4-10(2)16(18)17(21)23-9-12-8-13(19-24-12)11-5-6-15(22-3)14(20)7-11/h5-7,10,12,16,20H,4,8-9,18H2,1-3H3/p+1/t10?,12?,16-/m0/s1
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n/an/a 5.76E+4n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibitory concentration against isoleucyl-tRNA synthetase was determined by measuring decrease of the aminoacylation product [3H]- isoleucyl tRNA of...


Bioorg Med Chem Lett 11: 965-8 (2001)


Article DOI: 10.1016/s0960-894x(01)00096-8
BindingDB Entry DOI: 10.7270/Q2HX1D72
More data for this
Ligand-Target Pair
Isoleucyl-tRNA synthetase


(Homo sapiens)
BDBM50099114
PNG
((S)-1-[2-(4-Hydroxy-3-methoxy-benzoylamino)-ethoxy...)
Show SMILES CCC(C)[C@H]([NH3+])C(=O)OCCNC(=O)c1ccc(O)c(OC)c1
Show InChI InChI=1S/C16H24N2O5/c1-4-10(2)14(17)16(21)23-8-7-18-15(20)11-5-6-12(19)13(9-11)22-3/h5-6,9-10,14,19H,4,7-8,17H2,1-3H3,(H,18,20)/p+1/t10?,14-/m0/s1
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n/an/a 6.44E+4n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibitory concentration against isoleucyl-tRNA synthetase was determined by measuring decrease of the aminoacylation product [3H]- isoleucyl tRNA of...


Bioorg Med Chem Lett 11: 965-8 (2001)


Article DOI: 10.1016/s0960-894x(01)00096-8
BindingDB Entry DOI: 10.7270/Q2HX1D72
More data for this
Ligand-Target Pair
Isoleucyl-tRNA synthetase


(Homo sapiens)
BDBM50099097
PNG
((S)-1-[3-(4-Hydroxy-3-methoxy-phenyl)-4,5-dihydro-...)
Show SMILES CCC(C)[C@H]([NH3+])C(=O)OCC1CC(=NO1)c1ccc(O)c(OC)c1
Show InChI InChI=1S/C17H24N2O5/c1-4-10(2)16(18)17(21)23-9-12-8-13(19-24-12)11-5-6-14(20)15(7-11)22-3/h5-7,10,12,16,20H,4,8-9,18H2,1-3H3/p+1/t10?,12?,16-/m0/s1
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n/an/a 7.90E+4n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibitory concentration against isoleucyl-tRNA synthetase was determined by measuring decrease of the aminoacylation product [3H]- isoleucyl tRNA of...


Bioorg Med Chem Lett 11: 965-8 (2001)


Article DOI: 10.1016/s0960-894x(01)00096-8
BindingDB Entry DOI: 10.7270/Q2HX1D72
More data for this
Ligand-Target Pair
Isoleucyl-tRNA synthetase


(Homo sapiens)
BDBM50099098
PNG
((S)-1-[2-(3-Hydroxy-4-methoxy-benzoylamino)-ethoxy...)
Show SMILES CCC(C)[C@H]([NH3+])C(=O)OCCNC(=O)c1ccc(OC)c(O)c1
Show InChI InChI=1S/C16H24N2O5/c1-4-10(2)14(17)16(21)23-8-7-18-15(20)11-5-6-13(22-3)12(19)9-11/h5-6,9-10,14,19H,4,7-8,17H2,1-3H3,(H,18,20)/p+1/t10?,14-/m0/s1
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n/an/a 1.06E+5n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibitory concentration against isoleucyl-tRNA synthetase was determined by measuring decrease of the aminoacylation product [3H]- isoleucyl tRNA of...


Bioorg Med Chem Lett 11: 965-8 (2001)


Article DOI: 10.1016/s0960-894x(01)00096-8
BindingDB Entry DOI: 10.7270/Q2HX1D72
More data for this
Ligand-Target Pair
Isoleucyl-tRNA synthetase


(Homo sapiens)
BDBM50099074
PNG
((1S,2S)-1-[(2R,3S,4R,5S)-5-(6-Amino-purin-9-ylmeth...)
Show SMILES CC[C@H](C)[C@H]([NH3+])C(=O)OC[C@H]1O[C@@H](Cn2cnc3c(N)ncnc23)[C@H](O)[C@@H]1O
Show InChI InChI=1S/C17H26N6O5/c1-3-8(2)11(18)17(26)27-5-10-14(25)13(24)9(28-10)4-23-7-22-12-15(19)20-6-21-16(12)23/h6-11,13-14,24-25H,3-5,18H2,1-2H3,(H2,19,20,21)/p+1/t8-,9-,10+,11-,13-,14+/m0/s1
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n/an/a>1.28E+5n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of [3H]isoleucyl incorporation by Escherichia coli isoleucyl-tRNA synthetase (IleRS)


Bioorg Med Chem Lett 11: 961-4 (2001)


Article DOI: 10.1016/s0960-894x(01)00095-6
BindingDB Entry DOI: 10.7270/Q2NP2507
More data for this
Ligand-Target Pair
Isoleucyl-tRNA synthetase


(Homo sapiens)
BDBM50099091
PNG
((1S,2S)-1-{[(2R,3S,4R,5R)-5-(6-Amino-purin-9-yl)-3...)
Show SMILES CC[C@H](C)[C@H]([NH3+])C(=O)N(O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C16H25N7O5/c1-3-7(2)9(17)15(26)23(27)4-8-11(24)12(25)16(28-8)22-6-21-10-13(18)19-5-20-14(10)22/h5-9,11-12,16,24-25,27H,3-4,17H2,1-2H3,(H2,18,19,20)/p+1/t7-,8+,9-,11+,12+,16+/m0/s1
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n/an/a 1.81E+5n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of [3H]isoleucyl incorporation by Escherichia coli isoleucyl-tRNA synthetase (IleRS)


Bioorg Med Chem Lett 11: 961-4 (2001)


Article DOI: 10.1016/s0960-894x(01)00095-6
BindingDB Entry DOI: 10.7270/Q2NP2507
More data for this
Ligand-Target Pair
Isoleucyl-tRNA synthetase


(Homo sapiens)
BDBM50099072
PNG
((1S,2S)-1-[(2R,3S,4R,5R)-5-(6-Amino-purin-9-yl)-3,...)
Show SMILES CC[C@H](C)[C@H]([NH3+])C(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C16H24N6O5/c1-3-7(2)9(17)16(25)26-4-8-11(23)12(24)15(27-8)22-6-21-10-13(18)19-5-20-14(10)22/h5-9,11-12,15,23-24H,3-4,17H2,1-2H3,(H2,18,19,20)/p+1/t7-,8+,9-,11+,12+,15+/m0/s1
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n/an/a 1.83E+5n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of [3H]isoleucyl incorporation by Escherichia coli isoleucyl-tRNA synthetase (IleRS)


Bioorg Med Chem Lett 11: 961-4 (2001)


Article DOI: 10.1016/s0960-894x(01)00095-6
BindingDB Entry DOI: 10.7270/Q2NP2507
More data for this
Ligand-Target Pair
Isoleucyl-tRNA synthetase


(Homo sapiens)
BDBM50099112
PNG
((S)-1-(2-{Hydroxy-[2-(4-hydroxy-3-methoxy-phenyl)-...)
Show SMILES CCC(C)[C@H]([NH3+])C(=O)OCCN(O)C(=O)Cc1ccc(O)c(OC)c1
Show InChI InChI=1S/C17H26N2O6/c1-4-11(2)16(18)17(22)25-8-7-19(23)15(21)10-12-5-6-13(20)14(9-12)24-3/h5-6,9,11,16,20,23H,4,7-8,10,18H2,1-3H3/p+1/t11?,16-/m0/s1
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n/an/a 2.28E+5n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibitory concentration against isoleucyl-tRNA synthetase was determined by measuring decrease of the aminoacylation product [3H]- isoleucyl tRNA of...


Bioorg Med Chem Lett 11: 965-8 (2001)


Article DOI: 10.1016/s0960-894x(01)00096-8
BindingDB Entry DOI: 10.7270/Q2HX1D72
More data for this
Ligand-Target Pair