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Compile Data Set for Download or QSAR

Found 21 hits Enz. Inhib. hit(s) with Target = 'LuxS' AND taxid = 669   
Target
(Institution)
LigandTarget
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
LuxS


(Vibrio harveyi)
BDBM65976
PNG
(MLS000099320 | N-(6-methyl-2-pyridinyl)-4-phenoxyb...)
Show SMILES Cc1cccc(NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)n1
Show InChI InChI=1S/C18H16N2O3S/c1-14-6-5-9-18(19-14)20-24(21,22)17-12-10-16(11-13-17)23-15-7-3-2-4-8-15/h2-13H,1H3,(H,19,20)
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n/an/an/an/a 2.56E+3n/an/an/an/a



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Curated by PubChem BioAssay


Assay Description
Keywords: Quorum Sensing, Auto-inducer 2 (AI-2), Vibrio harveyi, LuxS, LuxPQ, Luminescence Assay Overview: A modified strain of Vibrio harveyi with ...


PubChem Bioassay (2010)

More data for this
Ligand-Target Pair
LuxS


(Vibrio harveyi)
BDBM65981
PNG
(MLS001176288 | N-(4-fluorophenyl)sulfonyl-N-methyl...)
Show SMILES CCCc1ccc(cc1)S(=O)(=O)N(C)S(=O)(=O)c1ccc(F)cc1
Show InChI InChI=1S/C16H18FNO4S2/c1-3-4-13-5-9-15(10-6-13)23(19,20)18(2)24(21,22)16-11-7-14(17)8-12-16/h5-12H,3-4H2,1-2H3
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Assay Description
Keywords: LuxS enzyme, AI-2 Assay Overview: The overall aim of the project is to identify inhibitors of the quorum sensing pathway in Vibrio harveyi...


PubChem Bioassay (2010)

More data for this
Ligand-Target Pair
LuxS


(Vibrio harveyi)
BDBM65978
PNG
(MLS000690454 | N-[({4-[(dimethylamino)sulfonyl]phe...)
Show SMILES CN(C)S(=O)(=O)c1ccc(NC(=S)NC(=O)Cc2ccccc2)cc1
Show InChI InChI=1S/C17H19N3O3S2/c1-20(2)25(22,23)15-10-8-14(9-11-15)18-17(24)19-16(21)12-13-6-4-3-5-7-13/h3-11H,12H2,1-2H3,(H2,18,19,21,24)
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Assay Description
Keywords: Quorum Sensing, Auto-inducer 2 (AI-2), Vibrio harveyi, LuxS, LuxPQ, Luminescence Assay Overview: A modified strain of Vibrio harveyi with ...


PubChem Bioassay (2010)

More data for this
Ligand-Target Pair
LuxS


(Vibrio harveyi)
BDBM65979
PNG
(1-methyl-N-[4-(trifluoromethoxy)phenyl]-1H-imidazo...)
Show SMILES Cn1cnc(c1)S(=O)(=O)Nc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C11H10F3N3O3S/c1-17-6-10(15-7-17)21(18,19)16-8-2-4-9(5-3-8)20-11(12,13)14/h2-7,16H,1H3
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Assay Description
Keywords: Quorum Sensing, Auto-inducer 2 (AI-2), Vibrio harveyi, LuxS, LuxPQ, Luminescence Assay Overview: A modified strain of Vibrio harveyi with ...


PubChem Bioassay (2010)

More data for this
Ligand-Target Pair
LuxS


(Vibrio harveyi)
BDBM65980
PNG
(MLS001211346 | N-(5-Bromo-pyridin-2-yl)-4-ethyl-be...)
Show SMILES CCc1ccc(cc1)S(=O)(=O)Nc1ccc(Br)cn1
Show InChI InChI=1S/C13H13BrN2O2S/c1-2-10-3-6-12(7-4-10)19(17,18)16-13-8-5-11(14)9-15-13/h3-9H,2H2,1H3,(H,15,16)
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n/an/an/an/a 3.64E+3n/an/an/an/a



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Assay Description
Keywords: Quorum Sensing, Auto-inducer 2 (AI-2), Vibrio harveyi, LuxS, LuxPQ, Luminescence Assay Overview: A modified strain of Vibrio harveyi with ...


PubChem Bioassay (2010)

More data for this
Ligand-Target Pair
LuxS


(Vibrio harveyi)
BDBM64221
PNG
(2-(2,5-diketo-4,4-diphenyl-imidazolidin-1-yl)-N-(3...)
Show SMILES COc1cc(NC(=O)CN2C(=O)NC(C2=O)(c2ccccc2)c2ccccc2)cc(OC)c1
Show InChI InChI=1S/C25H23N3O5/c1-32-20-13-19(14-21(15-20)33-2)26-22(29)16-28-23(30)25(27-24(28)31,17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-15H,16H2,1-2H3,(H,26,29)(H,27,31)
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n/an/an/an/a 1.57E+3n/an/an/an/a



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Assay Description
Keywords: Quorum Sensing, Auto-inducer 2 (AI-2), Vibrio harveyi, LuxS, LuxPQ, Luminescence Assay Overview: A modified strain of Vibrio harveyi with ...


PubChem Bioassay (2010)

More data for this
Ligand-Target Pair
LuxS


(Vibrio harveyi)
BDBM65981
PNG
(MLS001176288 | N-(4-fluorophenyl)sulfonyl-N-methyl...)
Show SMILES CCCc1ccc(cc1)S(=O)(=O)N(C)S(=O)(=O)c1ccc(F)cc1
Show InChI InChI=1S/C16H18FNO4S2/c1-3-4-13-5-9-15(10-6-13)23(19,20)18(2)24(21,22)16-11-7-14(17)8-12-16/h5-12H,3-4H2,1-2H3
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n/an/an/an/a 1.62E+3n/an/an/an/a



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Assay Description
Keywords: Quorum Sensing, Auto-inducer 2 (AI-2), Vibrio harveyi, LuxS, LuxPQ, Luminescence Assay Overview: A modified strain of Vibrio harveyi with ...


PubChem Bioassay (2010)

More data for this
Ligand-Target Pair
LuxS


(Vibrio harveyi)
BDBM65976
PNG
(MLS000099320 | N-(6-methyl-2-pyridinyl)-4-phenoxyb...)
Show SMILES Cc1cccc(NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)n1
Show InChI InChI=1S/C18H16N2O3S/c1-14-6-5-9-18(19-14)20-24(21,22)17-12-10-16(11-13-17)23-15-7-3-2-4-8-15/h2-13H,1H3,(H,19,20)
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Assay Description
Keywords: Quorum Sensing, Auto-inducer 2 (AI-2), Vibrio harveyi, LuxS, LuxPQ, Luminescence Assay Overview: A modified strain of Vibrio harveyi with ...


Citation and Details
More data for this
Ligand-Target Pair
LuxS


(Vibrio harveyi)
BDBM65977
PNG
(1-ethenyl-5-(4-ethylphenyl)-2-pyrrolecarboxylic ac...)
Show SMILES CCc1ccc(cc1)-c1ccc(C(O)=O)n1C=C
Show InChI InChI=1S/C15H15NO2/c1-3-11-5-7-12(8-6-11)13-9-10-14(15(17)18)16(13)4-2/h4-10H,2-3H2,1H3,(H,17,18)
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Assay Description
Keywords: Quorum Sensing, Auto-inducer 2 (AI-2), Vibrio harveyi, LuxS, LuxPQ, Luminescence Assay Overview: A modified strain of Vibrio harveyi with ...


Citation and Details
More data for this
Ligand-Target Pair
LuxS


(Vibrio harveyi)
BDBM65978
PNG
(MLS000690454 | N-[({4-[(dimethylamino)sulfonyl]phe...)
Show SMILES CN(C)S(=O)(=O)c1ccc(NC(=S)NC(=O)Cc2ccccc2)cc1
Show InChI InChI=1S/C17H19N3O3S2/c1-20(2)25(22,23)15-10-8-14(9-11-15)18-17(24)19-16(21)12-13-6-4-3-5-7-13/h3-11H,12H2,1-2H3,(H2,18,19,21,24)
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Assay Description
Keywords: Quorum Sensing, Auto-inducer 2 (AI-2), Vibrio harveyi, LuxS, LuxPQ, Luminescence Assay Overview: A modified strain of Vibrio harveyi with ...


Citation and Details
More data for this
Ligand-Target Pair
LuxS


(Vibrio harveyi)
BDBM65979
PNG
(1-methyl-N-[4-(trifluoromethoxy)phenyl]-1H-imidazo...)
Show SMILES Cn1cnc(c1)S(=O)(=O)Nc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C11H10F3N3O3S/c1-17-6-10(15-7-17)21(18,19)16-8-2-4-9(5-3-8)20-11(12,13)14/h2-7,16H,1H3
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Assay Description
Keywords: Quorum Sensing, Auto-inducer 2 (AI-2), Vibrio harveyi, LuxS, LuxPQ, Luminescence Assay Overview: A modified strain of Vibrio harveyi with ...


Citation and Details
More data for this
Ligand-Target Pair
LuxS


(Vibrio harveyi)
BDBM65980
PNG
(MLS001211346 | N-(5-Bromo-pyridin-2-yl)-4-ethyl-be...)
Show SMILES CCc1ccc(cc1)S(=O)(=O)Nc1ccc(Br)cn1
Show InChI InChI=1S/C13H13BrN2O2S/c1-2-10-3-6-12(7-4-10)19(17,18)16-13-8-5-11(14)9-15-13/h3-9H,2H2,1H3,(H,15,16)
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Assay Description
Keywords: Quorum Sensing, Auto-inducer 2 (AI-2), Vibrio harveyi, LuxS, LuxPQ, Luminescence Assay Overview: A modified strain of Vibrio harveyi with ...


Citation and Details
More data for this
Ligand-Target Pair
LuxS


(Vibrio harveyi)
BDBM64221
PNG
(2-(2,5-diketo-4,4-diphenyl-imidazolidin-1-yl)-N-(3...)
Show SMILES COc1cc(NC(=O)CN2C(=O)NC(C2=O)(c2ccccc2)c2ccccc2)cc(OC)c1
Show InChI InChI=1S/C25H23N3O5/c1-32-20-13-19(14-21(15-20)33-2)26-22(29)16-28-23(30)25(27-24(28)31,17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-15H,16H2,1-2H3,(H,26,29)(H,27,31)
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Assay Description
Keywords: Quorum Sensing, Auto-inducer 2 (AI-2), Vibrio harveyi, LuxS, LuxPQ, Luminescence Assay Overview: A modified strain of Vibrio harveyi with ...


Citation and Details
More data for this
Ligand-Target Pair
LuxS


(Vibrio harveyi)
BDBM65981
PNG
(MLS001176288 | N-(4-fluorophenyl)sulfonyl-N-methyl...)
Show SMILES CCCc1ccc(cc1)S(=O)(=O)N(C)S(=O)(=O)c1ccc(F)cc1
Show InChI InChI=1S/C16H18FNO4S2/c1-3-4-13-5-9-15(10-6-13)23(19,20)18(2)24(21,22)16-11-7-14(17)8-12-16/h5-12H,3-4H2,1-2H3
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Assay Description
Keywords: Quorum Sensing, Auto-inducer 2 (AI-2), Vibrio harveyi, LuxS, LuxPQ, Luminescence Assay Overview: A modified strain of Vibrio harveyi with ...


Citation and Details
More data for this
Ligand-Target Pair
LuxS


(Vibrio harveyi)
BDBM65976
PNG
(MLS000099320 | N-(6-methyl-2-pyridinyl)-4-phenoxyb...)
Show SMILES Cc1cccc(NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)n1
Show InChI InChI=1S/C18H16N2O3S/c1-14-6-5-9-18(19-14)20-24(21,22)17-12-10-16(11-13-17)23-15-7-3-2-4-8-15/h2-13H,1H3,(H,19,20)
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Assay Description
Keywords: LuxS enzyme, AI-2 Assay Overview: The overall aim of the project is to identify inhibitors of the quorum sensing pathway in Vibrio harveyi...


PubChem Bioassay (2010)

More data for this
Ligand-Target Pair
LuxS


(Vibrio harveyi)
BDBM65977
PNG
(1-ethenyl-5-(4-ethylphenyl)-2-pyrrolecarboxylic ac...)
Show SMILES CCc1ccc(cc1)-c1ccc(C(O)=O)n1C=C
Show InChI InChI=1S/C15H15NO2/c1-3-11-5-7-12(8-6-11)13-9-10-14(15(17)18)16(13)4-2/h4-10H,2-3H2,1H3,(H,17,18)
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Broad Institute

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Assay Description
Keywords: LuxS enzyme, AI-2 Assay Overview: The overall aim of the project is to identify inhibitors of the quorum sensing pathway in Vibrio harveyi...


PubChem Bioassay (2010)

More data for this
Ligand-Target Pair
LuxS


(Vibrio harveyi)
BDBM65978
PNG
(MLS000690454 | N-[({4-[(dimethylamino)sulfonyl]phe...)
Show SMILES CN(C)S(=O)(=O)c1ccc(NC(=S)NC(=O)Cc2ccccc2)cc1
Show InChI InChI=1S/C17H19N3O3S2/c1-20(2)25(22,23)15-10-8-14(9-11-15)18-17(24)19-16(21)12-13-6-4-3-5-7-13/h3-11H,12H2,1-2H3,(H2,18,19,21,24)
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Broad Institute

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Assay Description
Keywords: LuxS enzyme, AI-2 Assay Overview: The overall aim of the project is to identify inhibitors of the quorum sensing pathway in Vibrio harveyi...


PubChem Bioassay (2010)

More data for this
Ligand-Target Pair
LuxS


(Vibrio harveyi)
BDBM65979
PNG
(1-methyl-N-[4-(trifluoromethoxy)phenyl]-1H-imidazo...)
Show SMILES Cn1cnc(c1)S(=O)(=O)Nc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C11H10F3N3O3S/c1-17-6-10(15-7-17)21(18,19)16-8-2-4-9(5-3-8)20-11(12,13)14/h2-7,16H,1H3
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Assay Description
Keywords: LuxS enzyme, AI-2 Assay Overview: The overall aim of the project is to identify inhibitors of the quorum sensing pathway in Vibrio harveyi...


PubChem Bioassay (2010)

More data for this
Ligand-Target Pair
LuxS


(Vibrio harveyi)
BDBM65980
PNG
(MLS001211346 | N-(5-Bromo-pyridin-2-yl)-4-ethyl-be...)
Show SMILES CCc1ccc(cc1)S(=O)(=O)Nc1ccc(Br)cn1
Show InChI InChI=1S/C13H13BrN2O2S/c1-2-10-3-6-12(7-4-10)19(17,18)16-13-8-5-11(14)9-15-13/h3-9H,2H2,1H3,(H,15,16)
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Assay Description
Keywords: LuxS enzyme, AI-2 Assay Overview: The overall aim of the project is to identify inhibitors of the quorum sensing pathway in Vibrio harveyi...


PubChem Bioassay (2010)

More data for this
Ligand-Target Pair
LuxS


(Vibrio harveyi)
BDBM64221
PNG
(2-(2,5-diketo-4,4-diphenyl-imidazolidin-1-yl)-N-(3...)
Show SMILES COc1cc(NC(=O)CN2C(=O)NC(C2=O)(c2ccccc2)c2ccccc2)cc(OC)c1
Show InChI InChI=1S/C25H23N3O5/c1-32-20-13-19(14-21(15-20)33-2)26-22(29)16-28-23(30)25(27-24(28)31,17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-15H,16H2,1-2H3,(H,26,29)(H,27,31)
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Assay Description
Keywords: LuxS enzyme, AI-2 Assay Overview: The overall aim of the project is to identify inhibitors of the quorum sensing pathway in Vibrio harveyi...


PubChem Bioassay (2010)

More data for this
Ligand-Target Pair
LuxS


(Vibrio harveyi)
BDBM65977
PNG
(1-ethenyl-5-(4-ethylphenyl)-2-pyrrolecarboxylic ac...)
Show SMILES CCc1ccc(cc1)-c1ccc(C(O)=O)n1C=C
Show InChI InChI=1S/C15H15NO2/c1-3-11-5-7-12(8-6-11)13-9-10-14(15(17)18)16(13)4-2/h4-10H,2-3H2,1H3,(H,17,18)
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Assay Description
Keywords: Quorum Sensing, Auto-inducer 2 (AI-2), Vibrio harveyi, LuxS, LuxPQ, Luminescence Assay Overview: A modified strain of Vibrio harveyi with ...


PubChem Bioassay (2010)

More data for this
Ligand-Target Pair