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Compile Data Set for Download or QSAR

Found 37 hits of affinity data for UniProtKB/TrEMBL: P41972   
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
Isoleucine--tRNA ligase


(Staphylococcus aureus)		BDBM50471296
PNG
(CHEMBL87935)
Show SMILES [H][C@]1(O[C@H]1C[C@H]1CO[C@@H](Cc2nc(no2)-c2ccccc2)[C@H](O)[C@@H]1O)[C@@H](C)[C@H](C)O
Show InChI InChI=1S/C21H28N2O6/c1-11(12(2)24)20-16(28-20)8-14-10-27-15(19(26)18(14)25)9-17-22-21(23-29-17)13-6-4-3-5-7-13/h3-7,11-12,14-16,18-20,24-26H,8-10H2,1-2H3/t11-,12-,14-,15-,16-,18+,19-,20-/m0/s1
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n/an/a 0.700n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibition concentration against Isoleucyl-tRNA synthetase from Staphylococcus aureus NCTC 6571

J Med Chem 40: 2563-70 (1997)


Article DOI: 10.1021/jm960738k
BindingDB Entry DOI: 10.7270/Q2GH9MPZ
More data for this
Ligand-Target Pair
Isoleucine--tRNA ligase


(Staphylococcus aureus)		BDBM50290686
PNG
(9-((E)-4-((2S,3R,4R,5S)-3,4-dihydroxy-5-(((2S,3S)-...)
Show SMILES C[C@H](O)[C@H](C)[C@@H]1O[C@H]1C[C@H]1CO[C@@H](C\C(C)=C\C(=O)OCCCCCCCCC(O)=O)[C@H](O)[C@@H]1O |r|
Show InChI InChI=1S/C26H44O9/c1-16(13-23(30)33-11-9-7-5-4-6-8-10-22(28)29)12-20-25(32)24(31)19(15-34-20)14-21-26(35-21)17(2)18(3)27/h13,17-21,24-27,31-32H,4-12,14-15H2,1-3H3,(H,28,29)/b16-13+/t17-,18-,19-,20-,21-,24+,25-,26-/m0/s1
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n/an/a 0.850n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibition concentration against Isoleucyl-tRNA synthetase from Staphylococcus aureus NCTC 6571

J Med Chem 40: 2563-70 (1997)


Article DOI: 10.1021/jm960738k
BindingDB Entry DOI: 10.7270/Q2GH9MPZ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Isoleucine--tRNA ligase


(Staphylococcus aureus)		BDBM50471292
PNG
(CHEMBL315230)
Show SMILES [H][C@]1(O[C@H]1C[C@H]1CO[C@@H](C\C(C)=C\C(=O)OCC)[C@H](O)[C@@H]1O)[C@@H](C)[C@H](C)O
Show InChI InChI=1S/C19H32O7/c1-5-24-16(21)7-10(2)6-14-18(23)17(22)13(9-25-14)8-15-19(26-15)11(3)12(4)20/h7,11-15,17-20,22-23H,5-6,8-9H2,1-4H3/b10-7+/t11-,12-,13-,14-,15-,17+,18-,19-/m0/s1
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n/an/a 1.10n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibition concentration against Isoleucyl-tRNA synthetase from Staphylococcus aureus NCTC 6571

J Med Chem 40: 2563-70 (1997)


Article DOI: 10.1021/jm960738k
BindingDB Entry DOI: 10.7270/Q2GH9MPZ
More data for this
Ligand-Target Pair
Isoleucine--tRNA ligase


(Staphylococcus aureus)		BDBM50471294
PNG
(CHEMBL276855)
Show SMILES [H][C@]1(O[C@H]1C[C@H]1CO[C@@H](Cc2cnc(o2)-c2ccccc2)[C@H](O)[C@@H]1O)[C@@H](C)[C@H](C)O
Show InChI InChI=1S/C22H29NO6/c1-12(13(2)24)21-18(29-21)8-15-11-27-17(20(26)19(15)25)9-16-10-23-22(28-16)14-6-4-3-5-7-14/h3-7,10,12-13,15,17-21,24-26H,8-9,11H2,1-2H3/t12-,13-,15-,17-,18-,19+,20-,21-/m0/s1
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n/an/a 1.90n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibition concentration against Isoleucyl-tRNA synthetase from Staphylococcus aureus NCTC 6571

J Med Chem 40: 2563-70 (1997)


Article DOI: 10.1021/jm960738k
BindingDB Entry DOI: 10.7270/Q2GH9MPZ
More data for this
Ligand-Target Pair
Isoleucine--tRNA ligase


(Staphylococcus aureus)		BDBM50471297
PNG
(CHEMBL424608)
Show SMILES [H][C@]1(O[C@H]1C[C@H]1CO[C@@H](Cc2nnc(o2)-c2ccccc2)[C@H](O)[C@@H]1O)[C@@H](C)[C@H](C)O
Show InChI InChI=1S/C21H28N2O6/c1-11(12(2)24)20-16(28-20)8-14-10-27-15(19(26)18(14)25)9-17-22-23-21(29-17)13-6-4-3-5-7-13/h3-7,11-12,14-16,18-20,24-26H,8-10H2,1-2H3/t11-,12-,14-,15-,16-,18+,19-,20-/m0/s1
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n/an/a 2.10n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibition concentration against Isoleucyl-tRNA synthetase from Staphylococcus aureus NCTC 6571

J Med Chem 40: 2563-70 (1997)


Article DOI: 10.1021/jm960738k
BindingDB Entry DOI: 10.7270/Q2GH9MPZ
More data for this
Ligand-Target Pair
Isoleucine--tRNA ligase


(Staphylococcus aureus)		BDBM50471293
PNG
(CHEMBL83449)
Show SMILES [H][C@]1(O[C@H]1C[C@H]1CO[C@@H](Cn2nnc(n2)-c2ccccc2)[C@H](O)[C@@H]1O)[C@@H](C)[C@H](C)O
Show InChI InChI=1S/C20H28N4O5/c1-11(12(2)25)19-15(29-19)8-14-10-28-16(18(27)17(14)26)9-24-22-20(21-23-24)13-6-4-3-5-7-13/h3-7,11-12,14-19,25-27H,8-10H2,1-2H3/t11-,12-,14-,15-,16-,17+,18-,19-/m0/s1
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n/an/a 3.60n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibition concentration against Isoleucyl-tRNA synthetase from Staphylococcus aureus NCTC 6571

J Med Chem 40: 2563-70 (1997)


Article DOI: 10.1021/jm960738k
BindingDB Entry DOI: 10.7270/Q2GH9MPZ
More data for this
Ligand-Target Pair
Isoleucine--tRNA ligase


(Staphylococcus aureus)		BDBM50470911
PNG
(CHEMBL122825)
Show SMILES [H][C@]1(O[C@H]1C[C@H]1CO[C@@H](C\C(C)=C\c2ncc(o2)-c2csc(c2)[N+]([O-])=O)[C@H](O)[C@@H]1O)[C@@H](C)[C@H](C)O
Show InChI InChI=1S/C23H30N2O8S/c1-11(5-19-24-8-18(32-19)15-7-20(25(29)30)34-10-15)4-16-22(28)21(27)14(9-31-16)6-17-23(33-17)12(2)13(3)26/h5,7-8,10,12-14,16-17,21-23,26-28H,4,6,9H2,1-3H3/b11-5+/t12-,13-,14-,16-,17-,21+,22-,23-/m0/s1
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n/an/a 4.45n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against isoleucyl-tRNA synthetase (IRS) of Staphylococcus aureus

J Med Chem 39: 3596-600 (1996)


Article DOI: 10.1021/jm950882q
BindingDB Entry DOI: 10.7270/Q2TX3J3G
More data for this
Ligand-Target Pair
Isoleucine--tRNA ligase


(Staphylococcus aureus)		BDBM50471295
PNG
(CHEMBL312853)
Show SMILES [H][C@]1(O[C@H]1C[C@H]1CO[C@@H](Cc2cc(no2)-c2ccccc2)[C@H](O)[C@@H]1O)[C@@H](C)[C@H](C)O
Show InChI InChI=1S/C22H29NO6/c1-12(13(2)24)22-19(28-22)8-15-11-27-18(21(26)20(15)25)10-16-9-17(23-29-16)14-6-4-3-5-7-14/h3-7,9,12-13,15,18-22,24-26H,8,10-11H2,1-2H3/t12-,13-,15-,18-,19-,20+,21-,22-/m0/s1
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n/an/a 5.30n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibition concentration against Isoleucyl-tRNA synthetase from Staphylococcus aureus NCTC 6571

J Med Chem 40: 2563-70 (1997)


Article DOI: 10.1021/jm960738k
BindingDB Entry DOI: 10.7270/Q2GH9MPZ
More data for this
Ligand-Target Pair
Isoleucine--tRNA ligase


(Staphylococcus aureus)		BDBM50471291
PNG
(CHEMBL83394)
Show SMILES [H][C@]1(O[C@H]1C[C@H]1CO[C@@H](Cc2csc(n2)-c2ccccc2)[C@H](O)[C@@H]1O)[C@@H](C)[C@H](C)O
Show InChI InChI=1S/C22H29NO5S/c1-12(13(2)24)21-18(28-21)8-15-10-27-17(20(26)19(15)25)9-16-11-29-22(23-16)14-6-4-3-5-7-14/h3-7,11-13,15,17-21,24-26H,8-10H2,1-2H3/t12-,13-,15-,17-,18-,19+,20-,21-/m0/s1
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n/an/a 6n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibition concentration against isoleucyl tRNA synthetase from Staphylococcus aureus NCTC 6571

J Med Chem 40: 2563-70 (1997)


Article DOI: 10.1021/jm960738k
BindingDB Entry DOI: 10.7270/Q2GH9MPZ
More data for this
Ligand-Target Pair
Isoleucine--tRNA ligase


(Staphylococcus aureus)		BDBM50470914
PNG
(CHEMBL120343)
Show SMILES [H][C@]1(O[C@H]1C[C@H]1CO[C@@H](C\C(C)=C\c2ncc(o2)-c2ccc(s2)[N+]([O-])=O)[C@H](O)[C@@H]1O)[C@@H](C)[C@H](C)O
Show InChI InChI=1S/C23H30N2O8S/c1-11(7-19-24-9-17(32-19)18-4-5-20(34-18)25(29)30)6-15-22(28)21(27)14(10-31-15)8-16-23(33-16)12(2)13(3)26/h4-5,7,9,12-16,21-23,26-28H,6,8,10H2,1-3H3/b11-7+/t12-,13-,14-,15-,16-,21+,22-,23-/m0/s1
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n/an/a 6.67n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against isoleucyl-tRNA synthetase (IRS) of Staphylococcus aureus NCTC 3571

J Med Chem 39: 3596-600 (1996)


Article DOI: 10.1021/jm950882q
BindingDB Entry DOI: 10.7270/Q2TX3J3G
More data for this
Ligand-Target Pair
Isoleucine--tRNA ligase


(Staphylococcus aureus)		BDBM50470913
PNG
(CHEMBL120798)
Show SMILES [H][C@]1(O[C@H]1C[C@H]1CO[C@@H](C\C(C)=C\c2ncc(o2)-c2cc(cs2)[N+]([O-])=O)[C@H](O)[C@@H]1O)[C@@H](C)[C@H](C)O
Show InChI InChI=1S/C23H30N2O8S/c1-11(5-20-24-8-18(32-20)19-7-15(10-34-19)25(29)30)4-16-22(28)21(27)14(9-31-16)6-17-23(33-17)12(2)13(3)26/h5,7-8,10,12-14,16-17,21-23,26-28H,4,6,9H2,1-3H3/b11-5+/t12-,13-,14-,16-,17-,21+,22-,23-/m0/s1
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n/an/a 6.87n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against isoleucyl-tRNA synthetase (IRS) of Staphylococcus aureus

J Med Chem 39: 3596-600 (1996)


Article DOI: 10.1021/jm950882q
BindingDB Entry DOI: 10.7270/Q2TX3J3G
More data for this
Ligand-Target Pair
Isoleucine--tRNA ligase


(Staphylococcus aureus)		BDBM50470912
PNG
(CHEMBL120437)
Show SMILES [H][C@]1(O[C@H]1C[C@H]1CO[C@@H](C\C(C)=C\c2ncc(o2)-c2ccc(cc2)[N+]([O-])=O)[C@H](O)[C@@H]1O)[C@@H](C)[C@H](C)O
Show InChI InChI=1S/C25H32N2O8/c1-13(9-22-26-11-21(34-22)16-4-6-18(7-5-16)27(31)32)8-19-24(30)23(29)17(12-33-19)10-20-25(35-20)14(2)15(3)28/h4-7,9,11,14-15,17,19-20,23-25,28-30H,8,10,12H2,1-3H3/b13-9+/t14-,15-,17-,19-,20-,23+,24-,25-/m0/s1
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n/an/a 7.98n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against isoleucyl-tRNA synthetase (IRS) of Staphylococcus aureus

J Med Chem 39: 3596-600 (1996)


Article DOI: 10.1021/jm950882q
BindingDB Entry DOI: 10.7270/Q2TX3J3G
More data for this
Ligand-Target Pair
Isoleucine--tRNA ligase


(Staphylococcus aureus)		BDBM50093003
PNG
((4aR,6S,7R,7aS)-7-[2-((2S,3S)-2-Amino-3-methyl-pen...)
Show SMILES CC[C@H](C)[C@H](N)C(=O)NS(=O)(=O)CC(=O)N[C@]1([C@@H](O)C[C@@H]2[C@H]1CN(C)C=C2C(N)=O)C(O)=O |c:26|
Show InChI InChI=1S/C19H31N5O8S/c1-4-9(2)15(20)17(28)23-33(31,32)8-14(26)22-19(18(29)30)12-7-24(3)6-11(16(21)27)10(12)5-13(19)25/h6,9-10,12-13,15,25H,4-5,7-8,20H2,1-3H3,(H2,21,27)(H,22,26)(H,23,28)(H,29,30)/t9-,10-,12+,13-,15-,19+/m0/s1
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n/an/a 14n/an/an/an/an/an/a



Australian National University

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against Isoleucyl-tRNA synthetase from staphylococcus aureus WCUH29

Bioorg Med Chem Lett 10: 2263-6 (2001)


BindingDB Entry DOI: 10.7270/Q2PN94W3
More data for this
Ligand-Target Pair
Isoleucine--tRNA ligase


(Staphylococcus aureus)		BDBM50093001
PNG
((4aR,6S,7R,7aS)-7-[2-((S)-2-Amino-3-methyl-butyryl...)
Show SMILES CC(C)[C@H](N)C(=O)NS(=O)(=O)CC(=O)N[C@]1([C@@H](O)C[C@@H]2[C@H]1CN(C)C=C2C(N)=O)C(O)=O |c:25|
Show InChI InChI=1S/C18H29N5O8S/c1-8(2)14(19)16(27)22-32(30,31)7-13(25)21-18(17(28)29)11-6-23(3)5-10(15(20)26)9(11)4-12(18)24/h5,8-9,11-12,14,24H,4,6-7,19H2,1-3H3,(H2,20,26)(H,21,25)(H,22,27)(H,28,29)/t9-,11+,12-,14-,18+/m0/s1
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n/an/a 37n/an/an/an/an/an/a



Australian National University

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against Isoleucyl-tRNA synthetase from staphylococcus aureus WCUH29

Bioorg Med Chem Lett 10: 2263-6 (2001)


BindingDB Entry DOI: 10.7270/Q2PN94W3
More data for this
Ligand-Target Pair
Isoleucine--tRNA ligase


(Staphylococcus aureus)		BDBM50075056
PNG
(((S)-2-Amino-3-methyl-pentanoyl)-sulfamic acid (2R...)
Show SMILES CCC(C)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)c1nc(CCc2ccccc2)cs1
Show InChI InChI=1S/C22H31N3O7S2/c1-3-13(2)17(23)21(28)25-34(29,30)31-11-16-18(26)19(27)20(32-16)22-24-15(12-33-22)10-9-14-7-5-4-6-8-14/h4-8,12-13,16-20,26-27H,3,9-11,23H2,1-2H3,(H,25,28)/t13?,16-,17+,18-,19-,20-/m1/s1
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n/an/a 40n/an/an/an/an/an/a



Cubist Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Compound tested for the inhibition of S. aureus isoleucyl-tRNA synthetase

Bioorg Med Chem Lett 9: 375-80 (1999)


BindingDB Entry DOI: 10.7270/Q2M32TX1
More data for this
Ligand-Target Pair
Isoleucine--tRNA ligase


(Staphylococcus aureus)		BDBM50075058
PNG
(((S)-2-Amino-3-methyl-pentanoyl)-sulfamic acid (2R...)
Show SMILES CCC(C)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)c1nc(cs1)-c1cccc(OC)c1
Show InChI InChI=1S/C21H29N3O8S2/c1-4-11(2)16(22)20(27)24-34(28,29)31-9-15-17(25)18(26)19(32-15)21-23-14(10-33-21)12-6-5-7-13(8-12)30-3/h5-8,10-11,15-19,25-26H,4,9,22H2,1-3H3,(H,24,27)/t11?,15-,16+,17-,18-,19-/m1/s1
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n/an/a 50n/an/an/an/an/an/a



Cubist Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Compound tested for the inhibition of S. aureus isoleucyl-tRNA synthetase

Bioorg Med Chem Lett 9: 375-80 (1999)


BindingDB Entry DOI: 10.7270/Q2M32TX1
More data for this
Ligand-Target Pair
Isoleucine--tRNA ligase


(Staphylococcus aureus)		BDBM50075067
PNG
(((S)-2-Amino-4-methyl-pentanoyl)-sulfamic acid (2R...)
Show SMILES CC(C)C[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)c1nc(cs1)-c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C26H31N3O8S2/c1-15(2)12-19(27)25(32)29-39(33,34)35-13-21-22(30)23(31)24(37-21)26-28-20(14-38-26)16-8-10-18(11-9-16)36-17-6-4-3-5-7-17/h3-11,14-15,19,21-24,30-31H,12-13,27H2,1-2H3,(H,29,32)/t19-,21+,22+,23+,24+/m0/s1
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n/an/a>54n/an/an/an/an/an/a



Cubist Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Compound tested for the inhibition of S. aureus Leucyl-tRNA synthetase

Bioorg Med Chem Lett 9: 375-80 (1999)


BindingDB Entry DOI: 10.7270/Q2M32TX1
More data for this
Ligand-Target Pair
Isoleucine--tRNA ligase


(Staphylococcus aureus)		BDBM50093004
PNG
((4aR,6S,7R,7aS)-7-[2-((2S,3S)-2-Amino-3-methyl-pen...)
Show SMILES CC[C@H](C)[C@H](N)C(=O)NS(=O)(=O)CC(=O)N[C@]1([C@@H](O)C[C@@H]2[C@H]1CN(C)C=C2C(N)=O)C(=O)OC |c:26|
Show InChI InChI=1S/C20H33N5O8S/c1-5-10(2)16(21)18(29)24-34(31,32)9-15(27)23-20(19(30)33-4)13-8-25(3)7-12(17(22)28)11(13)6-14(20)26/h7,10-11,13-14,16,26H,5-6,8-9,21H2,1-4H3,(H2,22,28)(H,23,27)(H,24,29)/t10-,11-,13+,14-,16-,20+/m0/s1
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n/an/a 60n/an/an/an/an/an/a



Australian National University

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against Isoleucyl-tRNA synthetase from staphylococcus aureus WCUH29

Bioorg Med Chem Lett 10: 2263-6 (2001)


BindingDB Entry DOI: 10.7270/Q2PN94W3
More data for this
Ligand-Target Pair
Isoleucine--tRNA ligase


(Staphylococcus aureus)		BDBM50075069
PNG
(((S)-2-Amino-4-methyl-pentanoyl)-sulfamic acid (2R...)
Show SMILES CC(C)C[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)c1nc(CCc2ccccc2)cs1
Show InChI InChI=1S/C22H31N3O7S2/c1-13(2)10-16(23)21(28)25-34(29,30)31-11-17-18(26)19(27)20(32-17)22-24-15(12-33-22)9-8-14-6-4-3-5-7-14/h3-7,12-13,16-20,26-27H,8-11,23H2,1-2H3,(H,25,28)/t16-,17+,18+,19+,20+/m0/s1
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Cubist Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Compound tested for the inhibition of S. aureus Leucyl-tRNA synthetase

Bioorg Med Chem Lett 9: 375-80 (1999)


BindingDB Entry DOI: 10.7270/Q2M32TX1
More data for this
Ligand-Target Pair
Isoleucine--tRNA ligase


(Staphylococcus aureus)		BDBM50075063
PNG
(((S)-2-Amino-3-methyl-pentanoyl)-sulfamic acid (2R...)
Show SMILES CCC(C)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)c1nc(cs1)-c1ccc(OC)cc1
Show InChI InChI=1S/C21H29N3O8S2/c1-4-11(2)16(22)20(27)24-34(28,29)31-9-15-17(25)18(26)19(32-15)21-23-14(10-33-21)12-5-7-13(30-3)8-6-12/h5-8,10-11,15-19,25-26H,4,9,22H2,1-3H3,(H,24,27)/t11?,15-,16+,17-,18-,19-/m1/s1
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Cubist Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Compound tested for the inhibition of S. aureus isoleucyl-tRNA synthetase

Bioorg Med Chem Lett 9: 375-80 (1999)


BindingDB Entry DOI: 10.7270/Q2M32TX1
More data for this
Ligand-Target Pair
Isoleucine--tRNA ligase


(Staphylococcus aureus)		BDBM50075055
PNG
(((S)-2-Amino-4-methyl-pentanoyl)-sulfamic acid (2R...)
Show SMILES CC(C)C[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)c1nc(CCc2ccc(Oc3ccccc3)cc2)cs1
Show InChI InChI=1S/C28H35N3O8S2/c1-17(2)14-22(29)27(34)31-41(35,36)37-15-23-24(32)25(33)26(39-23)28-30-19(16-40-28)11-8-18-9-12-21(13-10-18)38-20-6-4-3-5-7-20/h3-7,9-10,12-13,16-17,22-26,32-33H,8,11,14-15,29H2,1-2H3,(H,31,34)/t22-,23+,24+,25+,26+/m0/s1
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Cubist Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Compound tested for the inhibition of S. aureus Leucyl-tRNA synthetase

Bioorg Med Chem Lett 9: 375-80 (1999)


BindingDB Entry DOI: 10.7270/Q2M32TX1
More data for this
Ligand-Target Pair
Isoleucine--tRNA ligase


(Staphylococcus aureus)		BDBM50075065
PNG
(((S)-2-Amino-3-methyl-pentanoyl)-sulfamic acid (2R...)
Show SMILES CCC(C)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)c1nc(CCc2ccc(Oc3ccccc3)cc2)cs1
Show InChI InChI=1S/C28H35N3O8S2/c1-3-17(2)23(29)27(34)31-41(35,36)37-15-22-24(32)25(33)26(39-22)28-30-19(16-40-28)12-9-18-10-13-21(14-11-18)38-20-7-5-4-6-8-20/h4-8,10-11,13-14,16-17,22-26,32-33H,3,9,12,15,29H2,1-2H3,(H,31,34)/t17?,22-,23+,24-,25-,26-/m1/s1
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Cubist Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Compound tested for the inhibition of S. aureus isoleucyl-tRNA synthetase

Bioorg Med Chem Lett 9: 375-80 (1999)


BindingDB Entry DOI: 10.7270/Q2M32TX1
More data for this
Ligand-Target Pair
Isoleucine--tRNA ligase


(Staphylococcus aureus)		BDBM50093002
PNG
((4aR,6S,7R,7aS)-7-[2-((2S,3S)-2-Amino-3-methyl-pen...)
Show SMILES CC[C@H](C)[C@H](N)C(=O)NS(=O)(=O)CC(=O)N[C@]1([C@@H](O)C[C@@H]2[C@H]1CN(C)C=C2C(N)=O)C(=O)OCc1ccccc1 |c:26|
Show InChI InChI=1S/C26H37N5O8S/c1-4-15(2)22(27)24(35)30-40(37,38)14-21(33)29-26(25(36)39-13-16-8-6-5-7-9-16)19-12-31(3)11-18(23(28)34)17(19)10-20(26)32/h5-9,11,15,17,19-20,22,32H,4,10,12-14,27H2,1-3H3,(H2,28,34)(H,29,33)(H,30,35)/t15-,17-,19+,20-,22-,26+/m0/s1
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n/an/a 120n/an/an/an/an/an/a



Australian National University

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against Isoleucyl-tRNA synthetase from staphylococcus aureus WCUH29

Bioorg Med Chem Lett 10: 2263-6 (2001)


BindingDB Entry DOI: 10.7270/Q2PN94W3
More data for this
Ligand-Target Pair
Isoleucine--tRNA ligase


(Staphylococcus aureus)		BDBM50075061
PNG
(((S)-2-Amino-3-methyl-pentanoyl)-sulfamic acid (2R...)
Show SMILES CCC(C)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)c1nc(cs1)-c1ccc2cc(OC)ccc2c1
Show InChI InChI=1S/C25H31N3O8S2/c1-4-13(2)20(26)24(31)28-38(32,33)35-11-19-21(29)22(30)23(36-19)25-27-18(12-37-25)16-6-5-15-10-17(34-3)8-7-14(15)9-16/h5-10,12-13,19-23,29-30H,4,11,26H2,1-3H3,(H,28,31)/t13?,19-,20+,21-,22-,23-/m1/s1
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n/an/a 130n/an/an/an/an/an/a



Cubist Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Compound tested for the inhibition of S. aureus isoleucyl-tRNA synthetase

Bioorg Med Chem Lett 9: 375-80 (1999)


BindingDB Entry DOI: 10.7270/Q2M32TX1
More data for this
Ligand-Target Pair
Isoleucine--tRNA ligase


(Staphylococcus aureus)		BDBM50075062
PNG
(((S)-2-Amino-3-methyl-pentanoyl)-sulfamic acid (2R...)
Show SMILES CCC(C)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)c1nc(cs1)-c1cc(co1)C#N
Show InChI InChI=1S/C19H24N4O8S2/c1-3-9(2)14(21)18(26)23-33(27,28)30-7-13-15(24)16(25)17(31-13)19-22-11(8-32-19)12-4-10(5-20)6-29-12/h4,6,8-9,13-17,24-25H,3,7,21H2,1-2H3,(H,23,26)/t9?,13-,14+,15-,16-,17-/m1/s1
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Cubist Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Compound tested for the inhibition of S. aureus isoleucyl-tRNA synthetase

Bioorg Med Chem Lett 9: 375-80 (1999)


BindingDB Entry DOI: 10.7270/Q2M32TX1
More data for this
Ligand-Target Pair
Isoleucine--tRNA ligase


(Staphylococcus aureus)		BDBM50470914
PNG
(CHEMBL120343)
Show SMILES [H][C@]1(O[C@H]1C[C@H]1CO[C@@H](C\C(C)=C\c2ncc(o2)-c2ccc(s2)[N+]([O-])=O)[C@H](O)[C@@H]1O)[C@@H](C)[C@H](C)O
Show InChI InChI=1S/C23H30N2O8S/c1-11(7-19-24-9-17(32-19)18-4-5-20(34-18)25(29)30)6-15-22(28)21(27)14(10-31-15)8-16-23(33-16)12(2)13(3)26/h4-5,7,9,12-16,21-23,26-28H,6,8,10H2,1-3H3/b11-7+/t12-,13-,14-,15-,16-,21+,22-,23-/m0/s1
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n/an/a 242n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against isoleucyl-tRNA synthetase (IRS) of Staphylococcus aureus 11481

J Med Chem 39: 3596-600 (1996)


Article DOI: 10.1021/jm950882q
BindingDB Entry DOI: 10.7270/Q2TX3J3G
More data for this
Ligand-Target Pair
Isoleucine--tRNA ligase


(Staphylococcus aureus)		BDBM50075070
PNG
(((S)-2-Amino-3-methyl-pentanoyl)-sulfamic acid (2R...)
Show SMILES CCC(C)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)c1nc(cs1)-c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C26H31N3O8S2/c1-3-15(2)21(27)25(32)29-39(33,34)35-13-20-22(30)23(31)24(37-20)26-28-19(14-38-26)16-9-11-18(12-10-16)36-17-7-5-4-6-8-17/h4-12,14-15,20-24,30-31H,3,13,27H2,1-2H3,(H,29,32)/t15?,20-,21+,22-,23-,24-/m1/s1
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n/an/a 270n/an/an/an/an/an/a



Cubist Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Compound tested for the inhibition of S. aureus isoleucyl-tRNA synthetase

Bioorg Med Chem Lett 9: 375-80 (1999)


BindingDB Entry DOI: 10.7270/Q2M32TX1
More data for this
Ligand-Target Pair
Isoleucine--tRNA ligase


(Staphylococcus aureus)		BDBM50290686
PNG
(9-((E)-4-((2S,3R,4R,5S)-3,4-dihydroxy-5-(((2S,3S)-...)
Show SMILES C[C@H](O)[C@H](C)[C@@H]1O[C@H]1C[C@H]1CO[C@@H](C\C(C)=C\C(=O)OCCCCCCCCC(O)=O)[C@H](O)[C@@H]1O |r|
Show InChI InChI=1S/C26H44O9/c1-16(13-23(30)33-11-9-7-5-4-6-8-10-22(28)29)12-20-25(32)24(31)19(15-34-20)14-21-26(35-21)17(2)18(3)27/h13,17-21,24-27,31-32H,4-12,14-15H2,1-3H3,(H,28,29)/b16-13+/t17-,18-,19-,20-,21-,24+,25-,26-/m0/s1
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n/an/a 279n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against isoleucyl-tRNA synthetase (IRS) of Staphylococcus aureus 11481

J Med Chem 39: 3596-600 (1996)


Article DOI: 10.1021/jm950882q
BindingDB Entry DOI: 10.7270/Q2TX3J3G
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Isoleucine--tRNA ligase


(Staphylococcus aureus)		BDBM50075059
PNG
(((S)-2-Amino-3-methyl-pentanoyl)-sulfamic acid (2R...)
Show SMILES CCC(C)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)c1nc(cs1)-c1ccccc1OC
Show InChI InChI=1S/C21H29N3O8S2/c1-4-11(2)16(22)20(27)24-34(28,29)31-9-15-17(25)18(26)19(32-15)21-23-13(10-33-21)12-7-5-6-8-14(12)30-3/h5-8,10-11,15-19,25-26H,4,9,22H2,1-3H3,(H,24,27)/t11?,15-,16+,17-,18-,19-/m1/s1
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n/an/a 300n/an/an/an/an/an/a



Cubist Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Compound tested for the inhibition of S. aureus isoleucyl-tRNA synthetase

Bioorg Med Chem Lett 9: 375-80 (1999)


BindingDB Entry DOI: 10.7270/Q2M32TX1
More data for this
Ligand-Target Pair
Isoleucine--tRNA ligase


(Staphylococcus aureus)		BDBM50093005
PNG
((4aR,6S,7R,7aS)-7-[2-((S)-2-Amino-4-methyl-pentano...)
Show SMILES CC(C)C[C@H](N)C(=O)NS(=O)(=O)CC(=O)N[C@]1([C@@H](O)C[C@@H]2[C@H]1CN(C)C=C2C(N)=O)C(O)=O |c:26|
Show InChI InChI=1S/C19H31N5O8S/c1-9(2)4-13(20)17(28)23-33(31,32)8-15(26)22-19(18(29)30)12-7-24(3)6-11(16(21)27)10(12)5-14(19)25/h6,9-10,12-14,25H,4-5,7-8,20H2,1-3H3,(H2,21,27)(H,22,26)(H,23,28)(H,29,30)/t10-,12+,13-,14-,19+/m0/s1
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n/an/a 910n/an/an/an/an/an/a



Australian National University

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against Isoleucyl-tRNA synthetase from staphylococcus aureus WCUH29

Bioorg Med Chem Lett 10: 2263-6 (2001)


BindingDB Entry DOI: 10.7270/Q2PN94W3
More data for this
Ligand-Target Pair
Isoleucine--tRNA ligase


(Staphylococcus aureus)		BDBM50093008
PNG
((4aR,6S,7R,7aS)-4-Carbamoyl-6-hydroxy-2-methyl-7-[...)
Show SMILES CC[C@H](C)CC(=O)NS(=O)(=O)CC(=O)N[C@]1([C@@H](O)C[C@@H]2[C@H]1CN(C)C=C2C(N)=O)C(O)=O |c:25|
Show InChI InChI=1S/C19H30N4O8S/c1-4-10(2)5-15(25)22-32(30,31)9-16(26)21-19(18(28)29)13-8-23(3)7-12(17(20)27)11(13)6-14(19)24/h7,10-11,13-14,24H,4-6,8-9H2,1-3H3,(H2,20,27)(H,21,26)(H,22,25)(H,28,29)/t10-,11-,13+,14-,19+/m0/s1
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n/an/a 3.27E+3n/an/an/an/an/an/a



Australian National University

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against Isoleucyl-tRNA synthetase from staphylococcus aureus WCUH29

Bioorg Med Chem Lett 10: 2263-6 (2001)


BindingDB Entry DOI: 10.7270/Q2PN94W3
More data for this
Ligand-Target Pair
Isoleucine--tRNA ligase


(Staphylococcus aureus)		BDBM50075068
PNG
(((2S,3S)-2-Amino-3-methyl-pentanoyl)-sulfamic acid...)
Show SMILES CC[C@H](C)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)c1nc(cs1)-c1ccccc1
Show InChI InChI=1S/C20H27N3O7S2/c1-3-11(2)15(21)19(26)23-32(27,28)29-9-14-16(24)17(25)18(30-14)20-22-13(10-31-20)12-7-5-4-6-8-12/h4-8,10-11,14-18,24-25H,3,9,21H2,1-2H3,(H,23,26)/t11-,14+,15-,16+,17+,18+/m0/s1
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n/an/a 8.00E+3n/an/an/an/an/an/a



Cubist Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Compound tested for the inhibition of S. aureus isoleucyl-tRNA synthetase

Bioorg Med Chem Lett 9: 375-80 (1999)


BindingDB Entry DOI: 10.7270/Q2M32TX1
More data for this
Ligand-Target Pair
Isoleucine--tRNA ligase


(Staphylococcus aureus)		BDBM50093007
PNG
((4aR,6S,7R,7aS)-4-Carbamoyl-2-methyl-6-((S)-3-meth...)
Show SMILES CC[C@H](C)CC(=O)NS(=O)(=O)CC(=O)N[C@]1([C@H](C[C@@H]2[C@H]1CN(C)C=C2C(N)=O)OC(=O)C[C@@H](C)CC)C(O)=O |c:24|
Show InChI InChI=1S/C25H40N4O9S/c1-6-14(3)8-20(30)28-39(36,37)13-21(31)27-25(24(34)35)18-12-29(5)11-17(23(26)33)16(18)10-19(25)38-22(32)9-15(4)7-2/h11,14-16,18-19H,6-10,12-13H2,1-5H3,(H2,26,33)(H,27,31)(H,28,30)(H,34,35)/t14-,15-,16-,18+,19-,25+/m0/s1
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n/an/a 1.46E+4n/an/an/an/an/an/a



Australian National University

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against Isoleucyl-tRNA synthetase from staphylococcus aureus WCUH29

Bioorg Med Chem Lett 10: 2263-6 (2001)


BindingDB Entry DOI: 10.7270/Q2PN94W3
More data for this
Ligand-Target Pair
Isoleucine--tRNA ligase


(Staphylococcus aureus)		BDBM50290686
PNG
(9-((E)-4-((2S,3R,4R,5S)-3,4-dihydroxy-5-(((2S,3S)-...)
Show SMILES C[C@H](O)[C@H](C)[C@@H]1O[C@H]1C[C@H]1CO[C@@H](C\C(C)=C\C(=O)OCCCCCCCCC(O)=O)[C@H](O)[C@@H]1O |r|
Show InChI InChI=1S/C26H44O9/c1-16(13-23(30)33-11-9-7-5-4-6-8-10-22(28)29)12-20-25(32)24(31)19(15-34-20)14-21-26(35-21)17(2)18(3)27/h13,17-21,24-27,31-32H,4-12,14-15H2,1-3H3,(H,28,29)/b16-13+/t17-,18-,19-,20-,21-,24+,25-,26-/m0/s1
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n/an/a 3.99E+4n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against isoleucyl-tRNA synthetase (IRS) of Staphylococcus aureus C 7

J Med Chem 39: 3596-600 (1996)


Article DOI: 10.1021/jm950882q
BindingDB Entry DOI: 10.7270/Q2TX3J3G
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Isoleucine--tRNA ligase


(Staphylococcus aureus)		BDBM50470915
PNG
(CHEMBL118698)
Show SMILES [H][C@]1(O[C@H]1C[C@H]1CO[C@@H](C\C(C)=C\c2ncc(o2)-c2ccc(o2)[N+]([O-])=O)[C@H](O)[C@@H]1O)[C@@H](C)[C@H](C)O
Show InChI InChI=1S/C23H30N2O9/c1-11(7-19-24-9-18(32-19)15-4-5-20(33-15)25(29)30)6-16-22(28)21(27)14(10-31-16)8-17-23(34-17)12(2)13(3)26/h4-5,7,9,12-14,16-17,21-23,26-28H,6,8,10H2,1-3H3/b11-7+/t12-,13-,14-,16-,17-,21+,22-,23-/m0/s1
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n/an/a 8.35E+5n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
compound was tested for inhibitory activity of isoleucyl-tRNA synthetase (IRS).

J Med Chem 39: 3596-600 (1996)


Article DOI: 10.1021/jm950882q
BindingDB Entry DOI: 10.7270/Q2TX3J3G
More data for this
Ligand-Target Pair
Isoleucine--tRNA ligase


(Staphylococcus aureus)		BDBM50470915
PNG
(CHEMBL118698)
Show SMILES [H][C@]1(O[C@H]1C[C@H]1CO[C@@H](C\C(C)=C\c2ncc(o2)-c2ccc(o2)[N+]([O-])=O)[C@H](O)[C@@H]1O)[C@@H](C)[C@H](C)O
Show InChI InChI=1S/C23H30N2O9/c1-11(7-19-24-9-18(32-19)15-4-5-20(33-15)25(29)30)6-16-22(28)21(27)14(10-31-16)8-17-23(34-17)12(2)13(3)26/h4-5,7,9,12-14,16-17,21-23,26-28H,6,8,10H2,1-3H3/b11-7+/t12-,13-,14-,16-,17-,21+,22-,23-/m0/s1
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n/an/a 8.35E+5n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
compound was tested for inhibitory activity of isoleucyl-tRNA synthetase (IRS).

J Med Chem 39: 3596-600 (1996)


Article DOI: 10.1021/jm950882q
BindingDB Entry DOI: 10.7270/Q2TX3J3G
More data for this
Ligand-Target Pair
Isoleucine--tRNA ligase


(Staphylococcus aureus)		BDBM50470915
PNG
(CHEMBL118698)
Show SMILES [H][C@]1(O[C@H]1C[C@H]1CO[C@@H](C\C(C)=C\c2ncc(o2)-c2ccc(o2)[N+]([O-])=O)[C@H](O)[C@@H]1O)[C@@H](C)[C@H](C)O
Show InChI InChI=1S/C23H30N2O9/c1-11(7-19-24-9-18(32-19)15-4-5-20(33-15)25(29)30)6-16-22(28)21(27)14(10-31-16)8-17-23(34-17)12(2)13(3)26/h4-5,7,9,12-14,16-17,21-23,26-28H,6,8,10H2,1-3H3/b11-7+/t12-,13-,14-,16-,17-,21+,22-,23-/m0/s1
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KEGG

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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 8.35E+5n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
compound was tested for inhibitory activity of isoleucyl-tRNA synthetase (IRS).

J Med Chem 39: 3596-600 (1996)


Article DOI: 10.1021/jm950882q
BindingDB Entry DOI: 10.7270/Q2TX3J3G
More data for this
Ligand-Target Pair