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Compile Data Set for Download or QSAR

Found 9 hits of ki data for polymerid = 8587   
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
Anthranilate--CoA ligase


(Pseudomonas aeruginosa (Gram- Bacteria))		BDBM205460
PNG
(Salicyl-AMS (3))
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COS(=O)(=O)[N-]C(=O)c2ccccc2O)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C17H18N6O8S/c18-14-11-15(20-6-19-14)23(7-21-11)17-13(26)12(25)10(31-17)5-30-32(28,29)22-16(27)8-3-1-2-4-9(8)24/h1-4,6-7,10,12-13,17,25-26H,5H2,(H4,18,19,20,22,24,27)/p-1/t10-,12-,13-,17-/m1/s1
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 88n/an/an/an/an/an/a8.0n/a



East Carolina University



Assay Description
Reactions were performed at 37 °C in a 0.5 mL volume in a Varian Cary 100 UV-visible spectrophotometer with Cary WinUV software. Reaction mixtures co...

ACS Chem Biol 11: 3061-3067 (2016)


Article DOI: 10.1021/acschembio.6b00575
BindingDB Entry DOI: 10.7270/Q2M61J25
More data for this
Ligand-Target Pair
Anthranilate--CoA ligase


(Pseudomonas aeruginosa (Gram- Bacteria))		BDBM50324670
PNG
(((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihyd...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2ccccc2O)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C17H18N6O8S/c18-14-11-15(20-6-19-14)23(7-21-11)17-13(26)12(25)10(31-17)5-30-32(28,29)22-16(27)8-3-1-2-4-9(8)24/h1-4,6-7,10,12-13,17,24-26H,5H2,(H,22,27)(H2,18,19,20)/t10-,12-,13-,17-/m1/s1
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Article
PubMed
 88n/an/an/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of recombinant Pseudomonas aeruginosa PqsA assessed as decrease in formation of anthranilyl-CoA by spectrophotometric method

J Med Chem 61: 10385-10402 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00540
BindingDB Entry DOI: 10.7270/Q2XP77NZ
More data for this
Ligand-Target Pair
Anthranilate--CoA ligase


(Pseudomonas aeruginosa (Gram- Bacteria))		BDBM205461
PNG
(Salicyl-AMSN (4))
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CNS(=O)(=O)[N-]C(=O)c2ccccc2O)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C17H19N7O7S/c18-14-11-15(20-6-19-14)24(7-21-11)17-13(27)12(26)10(31-17)5-22-32(29,30)23-16(28)8-3-1-2-4-9(8)25/h1-4,6-7,10,12-13,17,22,26-27H,5H2,(H4,18,19,20,23,25,28)/p-1/t10-,12-,13-,17-/m1/s1
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 109n/an/an/an/an/an/a8.0n/a



East Carolina University



Assay Description
Reactions were performed at 37 °C in a 0.5 mL volume in a Varian Cary 100 UV-visible spectrophotometer with Cary WinUV software. Reaction mixtures co...

ACS Chem Biol 11: 3061-3067 (2016)


Article DOI: 10.1021/acschembio.6b00575
BindingDB Entry DOI: 10.7270/Q2M61J25
More data for this
Ligand-Target Pair
Anthranilate--CoA ligase


(Pseudomonas aeruginosa (Gram- Bacteria))		BDBM50465699
PNG
(CHEMBL377483)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CNS(=O)(=O)NC(=O)c2ccccc2O)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C17H19N7O7S/c18-14-11-15(20-6-19-14)24(7-21-11)17-13(27)12(26)10(31-17)5-22-32(29,30)23-16(28)8-3-1-2-4-9(8)25/h1-4,6-7,10,12-13,17,22,25-27H,5H2,(H,23,28)(H2,18,19,20)/t10-,12-,13-,17-/m1/s1
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 109n/an/an/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of recombinant Pseudomonas aeruginosa PqsA assessed as decrease in formation of anthranilyl-CoA by spectrophotometric method

J Med Chem 61: 10385-10402 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00540
BindingDB Entry DOI: 10.7270/Q2XP77NZ
More data for this
Ligand-Target Pair
Anthranilate--CoA ligase


(Pseudomonas aeruginosa (Gram- Bacteria))		BDBM205459
PNG
(Anthranilyl-AMSN (2))
Show SMILES Nc1ccccc1C(=O)[N-]S(=O)(=O)NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |r|
Show InChI InChI=1S/C17H20N8O6S/c18-9-4-2-1-3-8(9)16(28)24-32(29,30)23-5-10-12(26)13(27)17(31-10)25-7-22-11-14(19)20-6-21-15(11)25/h1-4,6-7,10,12-13,17,23,26-27H,5H2,(H5,18,19,20,21,24,28)/p-1/t10-,12-,13-,17-/m1/s1
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 170n/an/an/an/an/an/a8.0n/a



East Carolina University



Assay Description
Reactions were performed at 37 °C in a 0.5 mL volume in a Varian Cary 100 UV-visible spectrophotometer with Cary WinUV software. Reaction mixtures co...

ACS Chem Biol 11: 3061-3067 (2016)


Article DOI: 10.1021/acschembio.6b00575
BindingDB Entry DOI: 10.7270/Q2M61J25
More data for this
Ligand-Target Pair
Anthranilate--CoA ligase


(Pseudomonas aeruginosa (Gram- Bacteria))		BDBM205458
PNG
(Anthranilyl-AMS (1))
Show SMILES Nc1ccccc1C(=O)[N-]S(=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |r|
Show InChI InChI=1S/C17H19N7O7S/c18-9-4-2-1-3-8(9)16(27)23-32(28,29)30-5-10-12(25)13(26)17(31-10)24-7-22-11-14(19)20-6-21-15(11)24/h1-4,6-7,10,12-13,17,25-26H,5H2,(H5,18,19,20,21,23,27)/p-1/t10-,12-,13-,17-/m1/s1
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 205n/an/an/an/an/an/a8.0n/a



East Carolina University



Assay Description
Reactions were performed at 37 °C in a 0.5 mL volume in a Varian Cary 100 UV-visible spectrophotometer with Cary WinUV software. Reaction mixtures co...

ACS Chem Biol 11: 3061-3067 (2016)


Article DOI: 10.1021/acschembio.6b00575
BindingDB Entry DOI: 10.7270/Q2M61J25
More data for this
Ligand-Target Pair
Anthranilate--CoA ligase


(Pseudomonas aeruginosa (Gram- Bacteria))		BDBM205462
PNG
(Benzoyl-AMS (5))
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COS(=O)(=O)[N-]C(=O)c2ccccc2)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C17H18N6O7S/c18-14-11-15(20-7-19-14)23(8-21-11)17-13(25)12(24)10(30-17)6-29-31(27,28)22-16(26)9-4-2-1-3-5-9/h1-5,7-8,10,12-13,17,24-25H,6H2,(H3,18,19,20,22,26)/p-1/t10-,12-,13-,17-/m1/s1
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 420n/an/an/an/an/an/a8.0n/a



East Carolina University



Assay Description
Reactions were performed at 37 °C in a 0.5 mL volume in a Varian Cary 100 UV-visible spectrophotometer with Cary WinUV software. Reaction mixtures co...

ACS Chem Biol 11: 3061-3067 (2016)


Article DOI: 10.1021/acschembio.6b00575
BindingDB Entry DOI: 10.7270/Q2M61J25
More data for this
Ligand-Target Pair
Anthranilate--CoA ligase


(Pseudomonas aeruginosa (Gram- Bacteria))		BDBM50413189
PNG
(CHEMBL457531 | Salicyl-AVSN (7))
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CNS(=O)(=O)\C=C\c2ccccc2O)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C18H20N6O6S/c19-16-13-17(21-8-20-16)24(9-22-13)18-15(27)14(26)12(30-18)7-23-31(28,29)6-5-10-3-1-2-4-11(10)25/h1-6,8-9,12,14-15,18,23,25-27H,7H2,(H2,19,20,21)/b6-5+/t12-,14-,15-,18-/m1/s1
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 1.54E+4n/an/an/an/an/an/a8.0n/a



East Carolina University



Assay Description
Reactions were performed at 37 °C in a 0.5 mL volume in a Varian Cary 100 UV-visible spectrophotometer with Cary WinUV software. Reaction mixtures co...

ACS Chem Biol 11: 3061-3067 (2016)


Article DOI: 10.1021/acschembio.6b00575
BindingDB Entry DOI: 10.7270/Q2M61J25
More data for this
Ligand-Target Pair
Anthranilate--CoA ligase


(Pseudomonas aeruginosa (Gram- Bacteria))		BDBM205463
PNG
(Anthranilyl-AVSN (6))
Show SMILES Nc1ccccc1\C=C\S(=O)(=O)NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |r|
Show InChI InChI=1S/C18H21N7O5S/c19-11-4-2-1-3-10(11)5-6-31(28,29)24-7-12-14(26)15(27)18(30-12)25-9-23-13-16(20)21-8-22-17(13)25/h1-6,8-9,12,14-15,18,24,26-27H,7,19H2,(H2,20,21,22)/b6-5+/t12-,14-,15-,18-/m1/s1
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 3.63E+4n/an/an/an/an/an/a8.0n/a



East Carolina University



Assay Description
Reactions were performed at 37 °C in a 0.5 mL volume in a Varian Cary 100 UV-visible spectrophotometer with Cary WinUV software. Reaction mixtures co...

ACS Chem Biol 11: 3061-3067 (2016)


Article DOI: 10.1021/acschembio.6b00575
BindingDB Entry DOI: 10.7270/Q2M61J25
More data for this
Ligand-Target Pair