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Compile Data Set for Download or QSAR

Found 113 hits with Last Name = 'van aerschot' and Initial = 'a'   
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
Aspartate--tRNA ligase


(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 |r|
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
Leucine--tRNA ligase


(Escherichia coli (strain K12))		BDBM50458119
PNG
(Leusa)
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)n1cnc2c(N)ncnc12 |r|
Show InChI InChI=1S/C16H25N7O7S/c1-7(2)3-8(17)15(26)22-31(27,28)29-4-9-11(24)12(25)16(30-9)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)/t8-,9+,11+,12+,16+/m0/s1
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 0.139n/an/an/an/an/an/an/an/a



KU Leuven

Curated by ChEMBL


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

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)
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 |r|
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)
Leucine--tRNA ligase


(Escherichia coli (strain K12))		BDBM50458122
PNG
(CHEMBL4204314)
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)n1cnc2c(N)nccc12 |r|
Show InChI InChI=1S/C17H26N6O7S/c1-8(2)5-9(18)16(26)22-31(27,28)29-6-11-13(24)14(25)17(30-11)23-7-21-12-10(23)3-4-20-15(12)19/h3-4,7-9,11,13-14,17,24-25H,5-6,18H2,1-2H3,(H2,19,20)(H,22,26)/t9-,11+,13+,14+,17+/m0/s1
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 0.654n/an/an/an/an/an/an/an/a



KU Leuven

Curated by ChEMBL


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

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
Isoleucine--tRNA ligase


(Escherichia coli)		BDBM50524451
PNG
(CHEMBL4553017)
Show SMILES CC[C@H](C)[C@H](N)C(=O)NS(=O)(=O)CC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |r|
Show InChI InChI=1S/C17H27N7O6S/c1-3-8(2)10(18)16(27)23-31(28,29)5-4-9-12(25)13(26)17(30-9)24-7-22-11-14(19)20-6-21-15(11)24/h6-10,12-13,17,25-26H,3-5,18H2,1-2H3,(H,23,27)(H2,19,20,21)/t8-,9+,10-,12+,13+,17+/m0/s1
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 1.20n/an/an/an/an/an/an/an/a



KU Leuven

Curated by ChEMBL


Assay Description
Inhibition of recombinant Escherichia coli BL21(DE3) isoleucyl-tRNA synthetase expressed in Escherichia coli Rosetta 2 (DE3) assessed as reduction in...

Eur J Med Chem 174: 252-264 (2019)


Article DOI: 10.1016/j.ejmech.2019.04.045
BindingDB Entry DOI: 10.7270/Q26M3B73
More data for this
Ligand-Target Pair
Isoleucine--tRNA ligase


(Escherichia coli)		BDBM50222902
PNG
(CHEMBL1163069)
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)n1cnc2c(N)ncnc12 |r|
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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 1.90n/an/an/an/an/an/an/an/a



KU Leuven

Curated by ChEMBL


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

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
Leucine--tRNA ligase


(Escherichia coli (strain K12))		BDBM50569962
PNG
(CHEMBL4864835)
Show SMILES CC(C)C[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1OC[C@@H](CCCn2cc(CNC(=O)NCc3ccccc3)nn2)[C@H](O)[C@@H]1O |r|
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 2.5n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant Escherichia coli LeuRS assessed as inhibition of 14C-radiolabelled leucine transfer to tRNA leucine preincubated for 10 min...

Citation and Details

Article DOI: 10.1016/j.ejmech.2020.113021
BindingDB Entry DOI: 10.7270/Q2MC93SZ
More data for this
Ligand-Target Pair
Isoleucine--tRNA ligase


(Escherichia coli)		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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 2.5n/an/an/an/an/an/an/an/a



Katholieke Universiteit Leuven

Curated by ChEMBL


Assay Description
Competitive inhibition of Escherichia coli Isoleucyl-tRNA synthetase

Eur J Med Chem 46: 5227-36 (2011)


Article DOI: 10.1016/j.ejmech.2011.08.049
BindingDB Entry DOI: 10.7270/Q2TF016N
More data for this
Ligand-Target Pair
Tyrosine--tRNA ligase


(Escherichia coli (strain K12))		BDBM50458121
PNG
(CHEMBL1163085)
Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)NS(=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |r|
Show InChI InChI=1S/C19H23N7O8S/c20-11(5-9-1-3-10(27)4-2-9)18(30)25-35(31,32)33-6-12-14(28)15(29)19(34-12)26-8-24-13-16(21)22-7-23-17(13)26/h1-4,7-8,11-12,14-15,19,27-29H,5-6,20H2,(H,25,30)(H2,21,22,23)/t11-,12+,14+,15+,19+/m0/s1
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 2.90n/an/an/an/an/an/an/an/a



KU Leuven

Curated by ChEMBL


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

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)
Leucine--tRNA ligase


(Escherichia coli (strain K12))		BDBM50569952
PNG
(CHEMBL4869028)
Show SMILES CCCCCc1ccc(cc1)-c1cn(CCC[C@@H]2CO[C@H](COS(=O)(=O)NC(=O)[C@@H](N)CC(C)C)[C@@H](O)[C@H]2O)nn1 |r|
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 5.5n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant Escherichia coli LeuRS assessed as inhibition of 14C-radiolabelled leucine transfer to tRNA leucine preincubated for 10 min...

Citation and Details

Article DOI: 10.1016/j.ejmech.2020.113021
BindingDB Entry DOI: 10.7270/Q2MC93SZ
More data for this
Ligand-Target Pair
Leucine--tRNA ligase


(Escherichia coli (strain K12))		BDBM50524359
PNG
(CHEMBL4465674)
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)n1ccc(N)nc1=O |r|
Show InChI InChI=1S/C15H25N5O8S/c1-7(2)5-8(16)13(23)19-29(25,26)27-6-9-11(21)12(22)14(28-9)20-4-3-10(17)18-15(20)24/h3-4,7-9,11-12,14,21-22H,5-6,16H2,1-2H3,(H,19,23)(H2,17,18,24)/t8-,9+,11+,12+,14+/m0/s1
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 9.80n/an/an/an/an/an/an/an/a



KU Leuven

Curated by ChEMBL


Assay Description
Inhibition of purified Escherichia coli BL21 (DE3) leuRS incubated for 10 mins in presence of 14C-labeled leucine by radiolabel transfer assay

Eur J Med Chem 173: 154-166 (2019)


Article DOI: 10.1016/j.ejmech.2019.04.003
BindingDB Entry DOI: 10.7270/Q27M0CCG
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))		BDBM50112193
PNG
(CHEMBL52648 | N-[5-(6-Cyclopentylamino-purin-9-yl)...)
Show SMILES Cc1ccc(cc1C)C(=O)N[C@H]1[C@@H](CO)O[C@H]([C@@H]1O)n1cnc2c(NC3CCCC3)ncnc12
Show InChI InChI=1S/C24H30N6O4/c1-13-7-8-15(9-14(13)2)23(33)29-18-17(10-31)34-24(20(18)32)30-12-27-19-21(25-11-26-22(19)30)28-16-5-3-4-6-16/h7-9,11-12,16-18,20,24,31-32H,3-6,10H2,1-2H3,(H,29,33)(H,25,26,28)/t17-,18+,20-,24-/m1/s1
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 17n/an/an/an/an/an/an/an/a



University of Ghent

Curated by ChEMBL


Assay Description
Affinity for adenosine A1 receptor was determined, in the presence of GTP in rat brain cortex

J Med Chem 40: 3765-72 (1997)


Article DOI: 10.1021/jm970176k
BindingDB Entry DOI: 10.7270/Q2RF5VP4
More data for this
Ligand-Target Pair
Isoleucine--tRNA ligase


(Escherichia coli)		BDBM50524360
PNG
(CHEMBL3265242)
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)n1ccc(N)nc1=O |r|
Show InChI InChI=1S/C15H25N5O8S/c1-3-7(2)10(17)13(23)19-29(25,26)27-6-8-11(21)12(22)14(28-8)20-5-4-9(16)18-15(20)24/h4-5,7-8,10-12,14,21-22H,3,6,17H2,1-2H3,(H,19,23)(H2,16,18,24)/t7-,8+,10-,11+,12+,14+/m0/s1
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 17n/an/an/an/an/an/an/an/a



KU Leuven

Curated by ChEMBL


Assay Description
Inhibition of purified Escherichia coli BL21 (DE3) ileRS incubated for 10 mins in presence of 14C-labeled isoleucine by radiolabel transfer assay

Eur J Med Chem 173: 154-166 (2019)


Article DOI: 10.1016/j.ejmech.2019.04.003
BindingDB Entry DOI: 10.7270/Q27M0CCG
More data for this
Ligand-Target Pair
Leucine--tRNA ligase


(Escherichia coli (strain K12))		BDBM50569957
PNG
(CHEMBL4864965)
Show SMILES CC(C)C[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1OC[C@@H](CCCn2cc(nn2)-c2ccc(OC(F)(F)F)cc2)[C@H](O)[C@@H]1O |r|
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 18n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant Escherichia coli LeuRS assessed as inhibition of 14C-radiolabelled leucine transfer to tRNA leucine preincubated for 10 min...

Citation and Details

Article DOI: 10.1016/j.ejmech.2020.113021
BindingDB Entry DOI: 10.7270/Q2MC93SZ
More data for this
Ligand-Target Pair
Leucine--tRNA ligase


(Escherichia coli (strain K12))		BDBM50524355
PNG
(CHEMBL4467328)
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)n1ccc(=O)[nH]c1=O |r|
Show InChI InChI=1S/C15H24N4O9S/c1-7(2)5-8(16)13(23)18-29(25,26)27-6-9-11(21)12(22)14(28-9)19-4-3-10(20)17-15(19)24/h3-4,7-9,11-12,14,21-22H,5-6,16H2,1-2H3,(H,18,23)(H,17,20,24)/t8-,9+,11+,12+,14+/m0/s1
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 21n/an/an/an/an/an/an/an/a



KU Leuven

Curated by ChEMBL


Assay Description
Inhibition of purified Escherichia coli BL21 (DE3) leuRS incubated for 10 mins in presence of 14C-labeled leucine by radiolabel transfer assay

Eur J Med Chem 173: 154-166 (2019)


Article DOI: 10.1016/j.ejmech.2019.04.003
BindingDB Entry DOI: 10.7270/Q27M0CCG
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))		BDBM50454674
PNG
(CHEMBL2112630)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@H]1NC(=O)c1ccc(Cl)c(Cl)c1)n1cnc2c(NC3CCCC3)ncnc12
Show InChI InChI=1S/C22H24Cl2N6O4/c23-13-6-5-11(7-14(13)24)21(33)29-16-15(8-31)34-22(18(16)32)30-10-27-17-19(25-9-26-20(17)30)28-12-3-1-2-4-12/h5-7,9-10,12,15-16,18,22,31-32H,1-4,8H2,(H,29,33)(H,25,26,28)/t15-,16+,18-,22-/m1/s1
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 24n/an/an/an/an/an/an/an/a



University of Ghent

Curated by ChEMBL


Assay Description
Affinity for adenosine A1 receptor was determined, in the presence of GTP in rat brain cortex

J Med Chem 40: 3765-72 (1997)


Article DOI: 10.1021/jm970176k
BindingDB Entry DOI: 10.7270/Q2RF5VP4
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))		BDBM50112193
PNG
(CHEMBL52648 | N-[5-(6-Cyclopentylamino-purin-9-yl)...)
Show SMILES Cc1ccc(cc1C)C(=O)N[C@H]1[C@@H](CO)O[C@H]([C@@H]1O)n1cnc2c(NC3CCCC3)ncnc12
Show InChI InChI=1S/C24H30N6O4/c1-13-7-8-15(9-14(13)2)23(33)29-18-17(10-31)34-24(20(18)32)30-12-27-19-21(25-11-26-22(19)30)28-16-5-3-4-6-16/h7-9,11-12,16-18,20,24,31-32H,3-6,10H2,1-2H3,(H,29,33)(H,25,26,28)/t17-,18+,20-,24-/m1/s1
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 24n/an/an/an/an/an/an/an/a



University of Ghent

Curated by ChEMBL


Assay Description
Affinity for adenosine A1 receptor was determined, in the absence of GTP in rat cortical membrane.

J Med Chem 40: 3765-72 (1997)


Article DOI: 10.1021/jm970176k
BindingDB Entry DOI: 10.7270/Q2RF5VP4
More data for this
Ligand-Target Pair
Aspartate--tRNA ligase


(Escherichia coli)		BDBM50458117
PNG
(CHEMBL4203761)
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)nccc12 |r|
Show InChI InChI=1S/C15H20N6O9S/c16-6(3-9(22)23)14(26)20-31(27,28)29-4-8-11(24)12(25)15(30-8)21-5-19-10-7(21)1-2-18-13(10)17/h1-2,5-6,8,11-12,15,24-25H,3-4,16H2,(H2,17,18)(H,20,26)(H,22,23)/t6-,8+,11+,12+,15+/m0/s1
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 25n/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
Tyrosine--tRNA ligase


(Escherichia coli (strain K12))		BDBM50458118
PNG
(CHEMBL4208126)
Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)NS(=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nccc12 |r|
Show InChI InChI=1S/C20H24N6O8S/c21-12(7-10-1-3-11(27)4-2-10)19(30)25-35(31,32)33-8-14-16(28)17(29)20(34-14)26-9-24-15-13(26)5-6-23-18(15)22/h1-6,9,12,14,16-17,20,27-29H,7-8,21H2,(H2,22,23)(H,25,30)/t12-,14+,16+,17+,20+/m0/s1
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 30n/an/an/an/an/an/an/an/a



KU Leuven

Curated by ChEMBL


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

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
Leucine--tRNA ligase


(Escherichia coli (strain K12))		BDBM50524361
PNG
(CHEMBL4451258)
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)n1ccc(=O)n(C)c1=O |r|
Show InChI InChI=1S/C16H26N4O9S/c1-8(2)6-9(17)14(24)18-30(26,27)28-7-10-12(22)13(23)15(29-10)20-5-4-11(21)19(3)16(20)25/h4-5,8-10,12-13,15,22-23H,6-7,17H2,1-3H3,(H,18,24)/t9-,10+,12+,13+,15+/m0/s1
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 30n/an/an/an/an/an/an/an/a



KU Leuven

Curated by ChEMBL


Assay Description
Inhibition of purified Escherichia coli BL21 (DE3) leuRS incubated for 10 mins in presence of 14C-labeled leucine by radiolabel transfer assay

Eur J Med Chem 173: 154-166 (2019)


Article DOI: 10.1016/j.ejmech.2019.04.003
BindingDB Entry DOI: 10.7270/Q27M0CCG
More data for this
Ligand-Target Pair
Leucine--tRNA ligase


(Escherichia coli (strain K12))		BDBM50569960
PNG
(CHEMBL4852287)
Show SMILES CC(C)C[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1OC[C@@H](CCCn2cc(CNC(=O)c3ccccc3)nn2)[C@H](O)[C@@H]1O |r|
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 31n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant Escherichia coli LeuRS assessed as inhibition of 14C-radiolabelled leucine transfer to tRNA leucine preincubated for 10 min...

Citation and Details

Article DOI: 10.1016/j.ejmech.2020.113021
BindingDB Entry DOI: 10.7270/Q2MC93SZ
More data for this
Ligand-Target Pair
Leucine--tRNA ligase


(Escherichia coli (strain K12))		BDBM50569963
PNG
(CHEMBL4855635)
Show SMILES CC(C)C[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](CCn2nnc(n2)-c2ccccc2)[C@H](O)[C@@H]1O |r|
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 31n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant Escherichia coli LeuRS assessed as inhibition of 14C-radiolabelled leucine transfer to tRNA leucine preincubated for 10 min...

Citation and Details

Article DOI: 10.1016/j.ejmech.2020.113021
BindingDB Entry DOI: 10.7270/Q2MC93SZ
More data for this
Ligand-Target Pair
Leucine--tRNA ligase


(Escherichia coli (strain K12))		BDBM50569958
PNG
(CHEMBL4864716)
Show SMILES CC(C)C[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1OC[C@@H](CCCn2cc(nn2)-c2cccnc2)[C@H](O)[C@@H]1O |r|
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 32n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant Escherichia coli LeuRS assessed as inhibition of 14C-radiolabelled leucine transfer to tRNA leucine preincubated for 10 min...

Citation and Details

Article DOI: 10.1016/j.ejmech.2020.113021
BindingDB Entry DOI: 10.7270/Q2MC93SZ
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))		BDBM50454674
PNG
(CHEMBL2112630)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@H]1NC(=O)c1ccc(Cl)c(Cl)c1)n1cnc2c(NC3CCCC3)ncnc12
Show InChI InChI=1S/C22H24Cl2N6O4/c23-13-6-5-11(7-14(13)24)21(33)29-16-15(8-31)34-22(18(16)32)30-10-27-17-19(25-9-26-20(17)30)28-12-3-1-2-4-12/h5-7,9-10,12,15-16,18,22,31-32H,1-4,8H2,(H,29,33)(H,25,26,28)/t15-,16+,18-,22-/m1/s1
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 33n/an/an/an/an/an/an/an/a



University of Ghent

Curated by ChEMBL


Assay Description
Affinity for adenosine A1 receptor was determined, in the absence of GTP in rat cortical membrane.

J Med Chem 40: 3765-72 (1997)


Article DOI: 10.1021/jm970176k
BindingDB Entry DOI: 10.7270/Q2RF5VP4
More data for this
Ligand-Target Pair
Tyrosine--tRNA ligase


(Escherichia coli (strain K12))		BDBM50524357
PNG
(CHEMBL4558119)
Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)NS(=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O |r|
Show InChI InChI=1S/C18H22N4O10S/c19-11(7-9-1-3-10(23)4-2-9)16(27)21-33(29,30)31-8-12-14(25)15(26)17(32-12)22-6-5-13(24)20-18(22)28/h1-6,11-12,14-15,17,23,25-26H,7-8,19H2,(H,21,27)(H,20,24,28)/t11-,12+,14+,15+,17+/m0/s1
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 43n/an/an/an/an/an/an/an/a



KU Leuven

Curated by ChEMBL


Assay Description
Inhibition of purified Escherichia coli BL21 (DE3) tyrRS incubated for 10 mins in presence of 14C-labeled tyrosine by radiolabel transfer assay

Eur J Med Chem 173: 154-166 (2019)


Article DOI: 10.1016/j.ejmech.2019.04.003
BindingDB Entry DOI: 10.7270/Q27M0CCG
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Leucine--tRNA ligase


(Escherichia coli (strain K12))		BDBM50569954
PNG
(CHEMBL4867227)
Show SMILES CCCCCCCCc1cn(CCC[C@@H]2CO[C@H](COS(=O)(=O)NC(=O)[C@@H](N)CC(C)C)[C@@H](O)[C@H]2O)nn1 |r|
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 52n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant Escherichia coli LeuRS assessed as inhibition of 14C-radiolabelled leucine transfer to tRNA leucine preincubated for 10 min...

Citation and Details

Article DOI: 10.1016/j.ejmech.2020.113021
BindingDB Entry DOI: 10.7270/Q2MC93SZ
More data for this
Ligand-Target Pair
Isoleucine--tRNA ligase


(Escherichia coli)		BDBM50524354
PNG
(CHEMBL3265243)
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)n1ccc(=O)[nH]c1=O |r|
Show InChI InChI=1S/C15H24N4O9S/c1-3-7(2)10(16)13(23)18-29(25,26)27-6-8-11(21)12(22)14(28-8)19-5-4-9(20)17-15(19)24/h4-5,7-8,10-12,14,21-22H,3,6,16H2,1-2H3,(H,18,23)(H,17,20,24)/t7-,8+,10-,11+,12+,14+/m0/s1
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 55n/an/an/an/an/an/an/an/a



KU Leuven

Curated by ChEMBL


Assay Description
Inhibition of purified Escherichia coli BL21 (DE3) ileRS incubated for 10 mins in presence of 14C-labeled isoleucine by radiolabel transfer assay

Eur J Med Chem 173: 154-166 (2019)


Article DOI: 10.1016/j.ejmech.2019.04.003
BindingDB Entry DOI: 10.7270/Q27M0CCG
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))		BDBM50454666
PNG
(CHEMBL2112627)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@H]1NC(=O)c1ccc(Cl)cc1)n1cnc2c(NC3CCCC3)ncnc12
Show InChI InChI=1S/C22H25ClN6O4/c23-13-7-5-12(6-8-13)21(32)28-16-15(9-30)33-22(18(16)31)29-11-26-17-19(24-10-25-20(17)29)27-14-3-1-2-4-14/h5-8,10-11,14-16,18,22,30-31H,1-4,9H2,(H,28,32)(H,24,25,27)/t15-,16+,18-,22-/m1/s1
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 81n/an/an/an/an/an/an/an/a



University of Ghent

Curated by ChEMBL


Assay Description
Affinity for adenosine A1 receptor was determined, in the presence of GTP in rat brain cortex

J Med Chem 40: 3765-72 (1997)


Article DOI: 10.1021/jm970176k
BindingDB Entry DOI: 10.7270/Q2RF5VP4
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))		BDBM50060845
PNG
(CHEMBL122746 | N-[(R)-5-(6-Cyclopentylamino-purin-...)
Show SMILES Cc1ccc(cc1)C(=O)N[C@H]1C(CO)OC(C1O)n1cnc2c(NC3CCCC3)ncnc12
Show InChI InChI=1S/C23H28N6O4/c1-13-6-8-14(9-7-13)22(32)28-17-16(10-30)33-23(19(17)31)29-12-26-18-20(24-11-25-21(18)29)27-15-4-2-3-5-15/h6-9,11-12,15-17,19,23,30-31H,2-5,10H2,1H3,(H,28,32)(H,24,25,27)/t16?,17-,19?,23?/m0/s1
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 83n/an/an/an/an/an/an/an/a



University of Ghent

Curated by ChEMBL


Assay Description
Affinity for adenosine A1 receptor was determined, in the absence of GTP in rat cortical membrane.

J Med Chem 40: 3765-72 (1997)


Article DOI: 10.1021/jm970176k
BindingDB Entry DOI: 10.7270/Q2RF5VP4
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))		BDBM50060845
PNG
(CHEMBL122746 | N-[(R)-5-(6-Cyclopentylamino-purin-...)
Show SMILES Cc1ccc(cc1)C(=O)N[C@H]1C(CO)OC(C1O)n1cnc2c(NC3CCCC3)ncnc12
Show InChI InChI=1S/C23H28N6O4/c1-13-6-8-14(9-7-13)22(32)28-17-16(10-30)33-23(19(17)31)29-12-26-18-20(24-11-25-21(18)29)27-15-4-2-3-5-15/h6-9,11-12,15-17,19,23,30-31H,2-5,10H2,1H3,(H,28,32)(H,24,25,27)/t16?,17-,19?,23?/m0/s1
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 83n/an/an/an/an/an/an/an/a



University of Ghent

Curated by ChEMBL


Assay Description
Affinity for adenosine A1 receptor was determined, in the absence of GTP in rat cortical membrane.

J Med Chem 40: 3765-72 (1997)


Article DOI: 10.1021/jm970176k
BindingDB Entry DOI: 10.7270/Q2RF5VP4
More data for this
Ligand-Target Pair
Isoleucine--tRNA ligase


(Escherichia coli)		BDBM50544145
PNG
(CHEMBL4636583)
Show SMILES CCC(C)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1OC[C@@H](CCCn2cc(nn2)-c2ccccc2)[C@H](O)[C@@H]1O |r|
Show InChI InChI=1S/C23H35N5O7S/c1-3-15(2)20(24)23(31)26-36(32,33)35-14-19-22(30)21(29)17(13-34-19)10-7-11-28-12-18(25-27-28)16-8-5-4-6-9-16/h4-6,8-9,12,15,17,19-22,29-30H,3,7,10-11,13-14,24H2,1-2H3,(H,26,31)/t15?,17-,19-,20+,21+,22-/m1/s1
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 88n/an/an/an/an/an/an/an/a



KU Leuven

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli BL21(DE3) ileRS overexpressed in Escherichia coli Rosetta2(DE3) assessed as reduction in tRNA aminoacylation preincuba...

Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2020.115580
BindingDB Entry DOI: 10.7270/Q2XK8K4Q
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))		BDBM50454665
PNG
(CHEMBL2112626)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@H]1NC(=O)CCCc1ccccc1)n1cnc2c(NC3CCCC3)ncnc12
Show InChI InChI=1S/C25H32N6O4/c32-13-18-20(30-19(33)12-6-9-16-7-2-1-3-8-16)22(34)25(35-18)31-15-28-21-23(26-14-27-24(21)31)29-17-10-4-5-11-17/h1-3,7-8,14-15,17-18,20,22,25,32,34H,4-6,9-13H2,(H,30,33)(H,26,27,29)/t18-,20+,22-,25-/m1/s1
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 100n/an/an/an/an/an/an/an/a



University of Ghent

Curated by ChEMBL


Assay Description
Affinity for adenosine A1 receptor was determined, in the presence of GTP in rat brain cortex

J Med Chem 40: 3765-72 (1997)


Article DOI: 10.1021/jm970176k
BindingDB Entry DOI: 10.7270/Q2RF5VP4
More data for this
Ligand-Target Pair
Leucine--tRNA ligase


(Escherichia coli (strain K12))		BDBM50569955
PNG
(CHEMBL4876966)
Show SMILES CC(C)C[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1OC[C@@H](CCCn2cc(CCc3ccccc3)nn2)[C@H](O)[C@@H]1O |r|
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 108n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant Escherichia coli LeuRS assessed as inhibition of 14C-radiolabelled leucine transfer to tRNA leucine preincubated for 10 min...

Citation and Details

Article DOI: 10.1016/j.ejmech.2020.113021
BindingDB Entry DOI: 10.7270/Q2MC93SZ
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))		BDBM50453913
PNG
(CHEMBL2112619)
Show SMILES OC[C@@H]1C[C@@H](O)[C@@H](O1)n1cnc2c(NC3CCCC3)ncnc12 |r|
Show InChI InChI=1S/C15H21N5O3/c21-6-10-5-11(22)15(23-10)20-8-18-12-13(16-7-17-14(12)20)19-9-3-1-2-4-9/h7-11,15,21-22H,1-6H2,(H,16,17,19)/t10-,11+,15+/m0/s1
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 110n/an/an/an/an/an/an/an/a



University of Ghent

Curated by ChEMBL


Assay Description
Affinity for adenosine A1 receptor was determined, in the absence of GTP in rat cortical membrane.

J Med Chem 40: 3765-72 (1997)


Article DOI: 10.1021/jm970176k
BindingDB Entry DOI: 10.7270/Q2RF5VP4
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))		BDBM50454666
PNG
(CHEMBL2112627)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@H]1NC(=O)c1ccc(Cl)cc1)n1cnc2c(NC3CCCC3)ncnc12
Show InChI InChI=1S/C22H25ClN6O4/c23-13-7-5-12(6-8-13)21(32)28-16-15(9-30)33-22(18(16)31)29-11-26-17-19(24-10-25-20(17)29)27-14-3-1-2-4-14/h5-8,10-11,14-16,18,22,30-31H,1-4,9H2,(H,28,32)(H,24,25,27)/t15-,16+,18-,22-/m1/s1
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 110n/an/an/an/an/an/an/an/a



University of Ghent

Curated by ChEMBL


Assay Description
Affinity for adenosine A1 receptor was determined, in the absence of GTP in rat cortical membrane.

J Med Chem 40: 3765-72 (1997)


Article DOI: 10.1021/jm970176k
BindingDB Entry DOI: 10.7270/Q2RF5VP4
More data for this
Ligand-Target Pair
Isoleucine--tRNA ligase


(Escherichia coli)		BDBM50544146
PNG
(CHEMBL4648043)
Show SMILES CCC(C)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1OC[C@@H](OCCn2cc(nn2)-c2ccccc2)[C@H](O)[C@@H]1O |r|
Show InChI InChI=1S/C22H33N5O8S/c1-3-14(2)19(23)22(30)25-36(31,32)35-13-18-21(29)20(28)17(12-34-18)33-10-9-27-11-16(24-26-27)15-7-5-4-6-8-15/h4-8,11,14,17-21,28-29H,3,9-10,12-13,23H2,1-2H3,(H,25,30)/t14?,17-,18-,19+,20+,21-/m1/s1
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 114n/an/an/an/an/an/an/an/a



KU Leuven

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli BL21(DE3) ileRS overexpressed in Escherichia coli Rosetta2(DE3) assessed as reduction in tRNA aminoacylation preincuba...

Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2020.115580
BindingDB Entry DOI: 10.7270/Q2XK8K4Q
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))		BDBM50454665
PNG
(CHEMBL2112626)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@H]1NC(=O)CCCc1ccccc1)n1cnc2c(NC3CCCC3)ncnc12
Show InChI InChI=1S/C25H32N6O4/c32-13-18-20(30-19(33)12-6-9-16-7-2-1-3-8-16)22(34)25(35-18)31-15-28-21-23(26-14-27-24(21)31)29-17-10-4-5-11-17/h1-3,7-8,14-15,17-18,20,22,25,32,34H,4-6,9-13H2,(H,30,33)(H,26,27,29)/t18-,20+,22-,25-/m1/s1
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 130n/an/an/an/an/an/an/an/a



University of Ghent

Curated by ChEMBL


Assay Description
Affinity for adenosine A1 receptor was determined, in the absence of GTP in rat cortical membrane.

J Med Chem 40: 3765-72 (1997)


Article DOI: 10.1021/jm970176k
BindingDB Entry DOI: 10.7270/Q2RF5VP4
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))		BDBM50060840
PNG
(CHEMBL340299 | N-[(R)-5-(6-Cyclopentylamino-purin-...)
Show SMILES COc1ccc(cc1)C(=O)N[C@H]1C(CO)OC(C1O)n1cnc2c(NC3CCCC3)ncnc12
Show InChI InChI=1S/C23H28N6O5/c1-33-15-8-6-13(7-9-15)22(32)28-17-16(10-30)34-23(19(17)31)29-12-26-18-20(24-11-25-21(18)29)27-14-4-2-3-5-14/h6-9,11-12,14,16-17,19,23,30-31H,2-5,10H2,1H3,(H,28,32)(H,24,25,27)/t16?,17-,19?,23?/m0/s1
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 130n/an/an/an/an/an/an/an/a



University of Ghent

Curated by ChEMBL


Assay Description
Affinity for adenosine A1 receptor was determined, in the presence of GTP in rat brain cortex

J Med Chem 40: 3765-72 (1997)


Article DOI: 10.1021/jm970176k
BindingDB Entry DOI: 10.7270/Q2RF5VP4
More data for this
Ligand-Target Pair
Tyrosine--tRNA ligase


(Escherichia coli (strain K12))		BDBM50524353
PNG
(CHEMBL4518549)
Show SMILES Cn1c(=O)ccn([C@@H]2O[C@H](COS(=O)(=O)NC(=O)[C@@H](N)Cc3ccc(O)cc3)[C@@H](O)[C@H]2O)c1=O |r|
Show InChI InChI=1S/C19H24N4O10S/c1-22-14(25)6-7-23(19(22)29)18-16(27)15(26)13(33-18)9-32-34(30,31)21-17(28)12(20)8-10-2-4-11(24)5-3-10/h2-7,12-13,15-16,18,24,26-27H,8-9,20H2,1H3,(H,21,28)/t12-,13+,15+,16+,18+/m0/s1
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 149n/an/an/an/an/an/an/an/a



KU Leuven

Curated by ChEMBL


Assay Description
Inhibition of purified Escherichia coli BL21 (DE3) tyrRS incubated for 10 mins in presence of 14C-labeled tyrosine by radiolabel transfer assay

Eur J Med Chem 173: 154-166 (2019)


Article DOI: 10.1016/j.ejmech.2019.04.003
BindingDB Entry DOI: 10.7270/Q27M0CCG
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Adenosine receptor A1


(Rattus norvegicus (rat))		BDBM50060847
PNG
(4-Cyclohexyl-N-[(R)-5-(6-cyclopentylamino-purin-9-...)
Show SMILES OCC1OC(C(O)[C@H]1NC(=O)CCCC1CCCCC1)n1cnc2c(NC3CCCC3)ncnc12
Show InChI InChI=1S/C25H38N6O4/c32-13-18-20(30-19(33)12-6-9-16-7-2-1-3-8-16)22(34)25(35-18)31-15-28-21-23(26-14-27-24(21)31)29-17-10-4-5-11-17/h14-18,20,22,25,32,34H,1-13H2,(H,30,33)(H,26,27,29)/t18?,20-,22?,25?/m0/s1
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 150n/an/an/an/an/an/an/an/a



University of Ghent

Curated by ChEMBL


Assay Description
Affinity for adenosine A1 receptor was determined, in the presence of GTP in rat brain cortex

J Med Chem 40: 3765-72 (1997)


Article DOI: 10.1021/jm970176k
BindingDB Entry DOI: 10.7270/Q2RF5VP4
More data for this
Ligand-Target Pair
Leucine--tRNA ligase


(Escherichia coli (strain K12))		BDBM50569961
PNG
(CHEMBL4861722)
Show SMILES CC(C)C[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1OC[C@@H](CCCn2cc(nn2)-c2ccccc2)[C@H](O)[C@@H]1O |r|
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 182n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant Escherichia coli LeuRS assessed as inhibition of 14C-radiolabelled leucine transfer to tRNA leucine preincubated for 10 min...

Citation and Details

Article DOI: 10.1016/j.ejmech.2020.113021
BindingDB Entry DOI: 10.7270/Q2MC93SZ
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))		BDBM50060847
PNG
(4-Cyclohexyl-N-[(R)-5-(6-cyclopentylamino-purin-9-...)
Show SMILES OCC1OC(C(O)[C@H]1NC(=O)CCCC1CCCCC1)n1cnc2c(NC3CCCC3)ncnc12
Show InChI InChI=1S/C25H38N6O4/c32-13-18-20(30-19(33)12-6-9-16-7-2-1-3-8-16)22(34)25(35-18)31-15-28-21-23(26-14-27-24(21)31)29-17-10-4-5-11-17/h14-18,20,22,25,32,34H,1-13H2,(H,30,33)(H,26,27,29)/t18?,20-,22?,25?/m0/s1
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 190n/an/an/an/an/an/an/an/a



University of Ghent

Curated by ChEMBL


Assay Description
Affinity for adenosine A1 receptor was determined, in the absence of GTP in rat cortical membrane.

J Med Chem 40: 3765-72 (1997)


Article DOI: 10.1021/jm970176k
BindingDB Entry DOI: 10.7270/Q2RF5VP4
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))		BDBM50454669
PNG
(CHEMBL2112632)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@H]1NC(=O)CCCCc1ccccc1)n1cnc2c(NC3CCCC3)ncnc12
Show InChI InChI=1S/C26H34N6O4/c33-14-19-21(31-20(34)13-7-4-10-17-8-2-1-3-9-17)23(35)26(36-19)32-16-29-22-24(27-15-28-25(22)32)30-18-11-5-6-12-18/h1-3,8-9,15-16,18-19,21,23,26,33,35H,4-7,10-14H2,(H,31,34)(H,27,28,30)/t19-,21+,23-,26-/m1/s1
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 200n/an/an/an/an/an/an/an/a



University of Ghent

Curated by ChEMBL


Assay Description
Affinity for adenosine A1 receptor was determined, in the presence of GTP in rat brain cortex

J Med Chem 40: 3765-72 (1997)


Article DOI: 10.1021/jm970176k
BindingDB Entry DOI: 10.7270/Q2RF5VP4
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))		BDBM50060840
PNG
(CHEMBL340299 | N-[(R)-5-(6-Cyclopentylamino-purin-...)
Show SMILES COc1ccc(cc1)C(=O)N[C@H]1C(CO)OC(C1O)n1cnc2c(NC3CCCC3)ncnc12
Show InChI InChI=1S/C23H28N6O5/c1-33-15-8-6-13(7-9-15)22(32)28-17-16(10-30)34-23(19(17)31)29-12-26-18-20(24-11-25-21(18)29)27-14-4-2-3-5-14/h6-9,11-12,14,16-17,19,23,30-31H,2-5,10H2,1H3,(H,28,32)(H,24,25,27)/t16?,17-,19?,23?/m0/s1
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 200n/an/an/an/an/an/an/an/a



University of Ghent

Curated by ChEMBL


Assay Description
Affinity for adenosine A1 receptor was determined, in the absence of GTP in rat cortical membrane.

J Med Chem 40: 3765-72 (1997)


Article DOI: 10.1021/jm970176k
BindingDB Entry DOI: 10.7270/Q2RF5VP4
More data for this
Ligand-Target Pair
Isoleucine--tRNA ligase


(Escherichia coli)		BDBM50458120
PNG
(CHEMBL4215986)
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)n1cnc2c(N)nccc12 |r|
Show InChI InChI=1S/C17H26N6O7S/c1-3-8(2)11(18)16(26)22-31(27,28)29-6-10-13(24)14(25)17(30-10)23-7-21-12-9(23)4-5-20-15(12)19/h4-5,7-8,10-11,13-14,17,24-25H,3,6,18H2,1-2H3,(H2,19,20)(H,22,26)/t8-,10+,11-,13+,14+,17+/m0/s1
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 213n/an/an/an/an/an/an/an/a



KU Leuven

Curated by ChEMBL


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

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
Adenosine receptor A1


(Rattus norvegicus (rat))		BDBM50454669
PNG
(CHEMBL2112632)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@H]1NC(=O)CCCCc1ccccc1)n1cnc2c(NC3CCCC3)ncnc12
Show InChI InChI=1S/C26H34N6O4/c33-14-19-21(31-20(34)13-7-4-10-17-8-2-1-3-9-17)23(35)26(36-19)32-16-29-22-24(27-15-28-25(22)32)30-18-11-5-6-12-18/h1-3,8-9,15-16,18-19,21,23,26,33,35H,4-7,10-14H2,(H,31,34)(H,27,28,30)/t19-,21+,23-,26-/m1/s1
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 240n/an/an/an/an/an/an/an/a



University of Ghent

Curated by ChEMBL


Assay Description
Affinity for adenosine A1 receptor was determined, in the absence of GTP in rat cortical membrane.

J Med Chem 40: 3765-72 (1997)


Article DOI: 10.1021/jm970176k
BindingDB Entry DOI: 10.7270/Q2RF5VP4
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))		BDBM50454673
PNG
(CHEMBL2112620)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@H]1NC(=O)c1ccccc1)n1cnc2c(NC3CCCC3)ncnc12
Show InChI InChI=1S/C22H26N6O4/c29-10-15-16(27-21(31)13-6-2-1-3-7-13)18(30)22(32-15)28-12-25-17-19(23-11-24-20(17)28)26-14-8-4-5-9-14/h1-3,6-7,11-12,14-16,18,22,29-30H,4-5,8-10H2,(H,27,31)(H,23,24,26)/t15-,16+,18-,22-/m1/s1
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 310n/an/an/an/an/an/an/an/a



University of Ghent

Curated by ChEMBL


Assay Description
Affinity for adenosine A1 receptor was determined, in the presence of GTP in rat brain cortex

J Med Chem 40: 3765-72 (1997)


Article DOI: 10.1021/jm970176k
BindingDB Entry DOI: 10.7270/Q2RF5VP4
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))		BDBM50454667
PNG
(CHEMBL2112625)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@H]1NC(=O)CCc1ccccc1)n1cnc2c(NC3CCCC3)ncnc12
Show InChI InChI=1S/C24H30N6O4/c31-12-17-19(29-18(32)11-10-15-6-2-1-3-7-15)21(33)24(34-17)30-14-27-20-22(25-13-26-23(20)30)28-16-8-4-5-9-16/h1-3,6-7,13-14,16-17,19,21,24,31,33H,4-5,8-12H2,(H,29,32)(H,25,26,28)/t17-,19+,21-,24-/m1/s1
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 350n/an/an/an/an/an/an/an/a



University of Ghent

Curated by ChEMBL


Assay Description
Affinity for adenosine A1 receptor was determined, in the presence of GTP in rat brain cortex

J Med Chem 40: 3765-72 (1997)


Article DOI: 10.1021/jm970176k
BindingDB Entry DOI: 10.7270/Q2RF5VP4
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))		BDBM50454667
PNG
(CHEMBL2112625)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@H]1NC(=O)CCc1ccccc1)n1cnc2c(NC3CCCC3)ncnc12
Show InChI InChI=1S/C24H30N6O4/c31-12-17-19(29-18(32)11-10-15-6-2-1-3-7-15)21(33)24(34-17)30-14-27-20-22(25-13-26-23(20)30)28-16-8-4-5-9-16/h1-3,6-7,13-14,16-17,19,21,24,31,33H,4-5,8-12H2,(H,29,32)(H,25,26,28)/t17-,19+,21-,24-/m1/s1
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 370n/an/an/an/an/an/an/an/a



University of Ghent

Curated by ChEMBL


Assay Description
Affinity for adenosine A1 receptor was determined, in the absence of GTP in rat cortical membrane.

J Med Chem 40: 3765-72 (1997)


Article DOI: 10.1021/jm970176k
BindingDB Entry DOI: 10.7270/Q2RF5VP4
More data for this
Ligand-Target Pair
Leucine--tRNA ligase


(Escherichia coli (strain K12))		BDBM50569956
PNG
(CHEMBL4850408)
Show SMILES CC(C)C[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1OC[C@@H](CCCn2cc(CCCCO)nn2)[C@H](O)[C@@H]1O |r|
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 388n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant Escherichia coli LeuRS assessed as inhibition of 14C-radiolabelled leucine transfer to tRNA leucine preincubated for 10 min...

Citation and Details

Article DOI: 10.1016/j.ejmech.2020.113021
BindingDB Entry DOI: 10.7270/Q2MC93SZ
More data for this
Ligand-Target Pair
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