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Compile Data Set for Download or QSAR

Found 7 hits Enz. Inhib. hit(s) with Target = 'Anthranilyl-CoA synthetase PqsA (PqsA)'   
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
Anthranilyl-CoA synthetase PqsA (PqsA)


(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
Show InChI InChI=1/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-/s2
PDB

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PC sid
UniChem
Article
PubMed
88n/an/an/an/an/an/an/an/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)

More data for this
Ligand-Target Pair
Anthranilyl-CoA synthetase PqsA (PqsA)


(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
Show InChI InChI=1/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-/s2
PDB

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PC sid
UniChem
Article
PubMed
109n/an/an/an/an/an/an/an/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)

More data for this
Ligand-Target Pair
Anthranilyl-CoA synthetase PqsA (PqsA)


(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
Show InChI InChI=1/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-/s2
PDB

UniProtKB/SwissProt

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PC sid
UniChem
Article
PubMed
170n/an/an/an/an/an/an/an/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)

More data for this
Ligand-Target Pair
Anthranilyl-CoA synthetase PqsA (PqsA)


(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
Show InChI InChI=1/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-/s2
PDB

UniProtKB/SwissProt

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PC sid
UniChem
Article
PubMed
205n/an/an/an/an/an/an/an/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)

More data for this
Ligand-Target Pair
Anthranilyl-CoA synthetase PqsA (PqsA)


(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
Show InChI InChI=1/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-/s2
PDB

UniProtKB/SwissProt

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PC cid
PC sid
UniChem
Article
PubMed
420n/an/an/an/an/an/an/an/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)

More data for this
Ligand-Target Pair
Anthranilyl-CoA synthetase PqsA (PqsA)


(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
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
PDB

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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
1.54E+4n/an/an/an/an/an/an/an/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)

More data for this
Ligand-Target Pair
Anthranilyl-CoA synthetase PqsA (PqsA)


(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
Show InChI InChI=1/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-/s2
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
3.63E+4n/an/an/an/an/an/an/an/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)

More data for this
Ligand-Target Pair