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Compile Data Set for Download or QSAR

Found 34 hits Enz. Inhib. hit(s) with Target = '2-heptyl-4(1H)-quinolone synthase PqsD'   
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
2-heptyl-4(1H)-quinolone synthase PqsD


(Pseudomonas aeruginosa)
BDBM50079653
PNG
(CHEMBL3414805)
Show SMILES OCc1ccc(cc1)-c1ccc(cc1)-c1cc(NC(=O)N[C@@H](Cc2ccccc2)C(O)=O)c(s1)C(O)=O
Show InChI InChI=1/C28H24N2O6S/c31-16-18-6-8-19(9-7-18)20-10-12-21(13-11-20)24-15-22(25(37-24)27(34)35)29-28(36)30-23(26(32)33)14-17-4-2-1-3-5-17/h1-13,15,23,31H,14,16H2,(H,32,33)(H,34,35)(H2,29,30,36)/t23-/s2
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n/an/a 140n/an/an/an/an/an/a



Saarland University& Helmholtz Institute for Pharmaceutical Research Saarland (HIPS)

Curated by ChEMBL


Assay Description
Inhibition of recombinant His6-tagged Pseudomonas aeruginosa PqsD expressed in Escherichia coli BL21 (deltaDE3) using anthraniloyl-CoA/beta-ketodecan...


Citation and Details
More data for this
Ligand-Target Pair
2-heptyl-4(1H)-quinolone synthase PqsD


(Pseudomonas aeruginosa)
BDBM50079651
PNG
(CHEMBL3414806)
Show SMILES OC(c1ccc(cc1)-c1ccc(cc1)-c1cc(NC(=O)N[C@@H](Cc2ccccc2)C(O)=O)c(s1)C(O)=O)c1ccccc1[N+]([O-])=O
Show InChI InChI=1/C34H27N3O8S/c38-30(25-8-4-5-9-28(25)37(44)45)24-16-12-22(13-17-24)21-10-14-23(15-11-21)29-19-26(31(46-29)33(41)42)35-34(43)36-27(32(39)40)18-20-6-2-1-3-7-20/h1-17,19,27,30,38H,18H2,(H,39,40)(H,41,42)(H2,35,36,43)/t27-,30?/s2
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n/an/a 360n/an/an/an/an/an/a



Saarland University& Helmholtz Institute for Pharmaceutical Research Saarland (HIPS)

Curated by ChEMBL


Assay Description
Inhibition of recombinant His6-tagged Pseudomonas aeruginosa PqsD expressed in Escherichia coli BL21 (deltaDE3) using anthraniloyl-CoA/beta-ketodecan...


Citation and Details
More data for this
Ligand-Target Pair
2-heptyl-4(1H)-quinolone synthase PqsD


(Pseudomonas aeruginosa)
BDBM50079638
PNG
(CHEMBL3086445)
Show SMILES COc1ccc(cc1)-c1cc(NC(=O)N[C@@H](Cc2ccccc2)C(O)=O)c(s1)C(O)=O
Show InChI InChI=1/C22H20N2O6S/c1-30-15-9-7-14(8-10-15)18-12-16(19(31-18)21(27)28)23-22(29)24-17(20(25)26)11-13-5-3-2-4-6-13/h2-10,12,17H,11H2,1H3,(H,25,26)(H,27,28)(H2,23,24,29)/t17-/s2
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n/an/a 500n/an/an/an/an/an/a



Saarland University& Helmholtz Institute for Pharmaceutical Research Saarland (HIPS)

Curated by ChEMBL


Assay Description
Inhibition of recombinant His6-tagged Pseudomonas aeruginosa PqsD expressed in Escherichia coli BL21 (deltaDE3) using anthraniloyl-CoA/beta-ketodecan...


Citation and Details
More data for this
Ligand-Target Pair
2-heptyl-4(1H)-quinolone synthase PqsD


(Pseudomonas aeruginosa)
BDBM50079636
PNG
(CHEMBL2413670)
Show SMILES OC(c1ccccc1)c1ccccc1[N+]([O-])=O
Show InChI InChI=1/C13H11NO3/c15-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(16)17/h1-9,13,15H
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n/an/a 1.00E+3n/an/an/an/an/an/a



Saarland University& Helmholtz Institute for Pharmaceutical Research Saarland (HIPS)

Curated by ChEMBL


Assay Description
Inhibition of recombinant His6-tagged Pseudomonas aeruginosa PqsD expressed in Escherichia coli BL21 (deltaDE3) using anthraniloyl-CoA/beta-ketodecan...


Citation and Details
More data for this
Ligand-Target Pair
2-heptyl-4(1H)-quinolone synthase PqsD


(Pseudomonas aeruginosa)
BDBM50079637
PNG
(CHEMBL369485)
Show SMILES OCc1ccccc1[N+]([O-])=O
Show InChI InChI=1S/C7H7NO3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-4,9H,5H2
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n/an/a 2.00E+3n/an/an/an/an/an/a



Saarland University& Helmholtz Institute for Pharmaceutical Research Saarland (HIPS)

Curated by ChEMBL


Assay Description
Inhibition of recombinant His6-tagged Pseudomonas aeruginosa PqsD expressed in Escherichia coli BL21 (deltaDE3) using anthraniloyl-CoA/beta-ketodecan...


Citation and Details
More data for this
Ligand-Target Pair
2-heptyl-4(1H)-quinolone synthase PqsD


(Pseudomonas aeruginosa)
BDBM50079656
PNG
(CHEMBL3414804)
Show SMILES OC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1cc(sc1C(O)=O)-c1ccc(cc1)-c1ccccc1
Show InChI InChI=1/C27H22N2O5S/c30-25(31)22(15-17-7-3-1-4-8-17)29-27(34)28-21-16-23(35-24(21)26(32)33)20-13-11-19(12-14-20)18-9-5-2-6-10-18/h1-14,16,22H,15H2,(H,30,31)(H,32,33)(H2,28,29,34)/t22-/s2
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n/an/a 2.70E+3n/an/an/an/an/an/a



Saarland University& Helmholtz Institute for Pharmaceutical Research Saarland (HIPS)

Curated by ChEMBL


Assay Description
Inhibition of recombinant His6-tagged Pseudomonas aeruginosa PqsD expressed in Escherichia coli BL21 (deltaDE3) using anthraniloyl-CoA/beta-ketodecan...


Citation and Details
More data for this
Ligand-Target Pair
2-heptyl-4(1H)-quinolone synthase PqsD


(Pseudomonas aeruginosa)
BDBM50079710
PNG
(CHEMBL3414797)
Show SMILES OC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1cc(sc1C(O)=O)-c1ccccc1
Show InChI InChI=1/C21H18N2O5S/c24-19(25)16(11-13-7-3-1-4-8-13)23-21(28)22-15-12-17(29-18(15)20(26)27)14-9-5-2-6-10-14/h1-10,12,16H,11H2,(H,24,25)(H,26,27)(H2,22,23,28)/t16-/s2
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n/an/a 3.80E+3n/an/an/an/an/an/a



Saarland University& Helmholtz Institute for Pharmaceutical Research Saarland (HIPS)

Curated by ChEMBL


Assay Description
Inhibition of recombinant His6-tagged Pseudomonas aeruginosa PqsD expressed in Escherichia coli BL21 (deltaDE3) using anthraniloyl-CoA/beta-ketodecan...


Citation and Details
More data for this
Ligand-Target Pair
2-heptyl-4(1H)-quinolone synthase PqsD


(Pseudomonas aeruginosa)
BDBM50079713
PNG
(CHEMBL3414794)
Show SMILES COc1ccc(cc1)-c1cc(NC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(O)=O)c(s1)C(O)=O
Show InChI InChI=1/C24H21N3O6S/c1-33-15-8-6-13(7-9-15)20-11-18(21(34-20)23(30)31)26-24(32)27-19(22(28)29)10-14-12-25-17-5-3-2-4-16(14)17/h2-9,11-12,19,25H,10H2,1H3,(H,28,29)(H,30,31)(H2,26,27,32)/t19-/s2
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n/an/a 5.00E+3n/an/an/an/an/an/a



Saarland University& Helmholtz Institute for Pharmaceutical Research Saarland (HIPS)

Curated by ChEMBL


Assay Description
Inhibition of recombinant His6-tagged Pseudomonas aeruginosa PqsD expressed in Escherichia coli BL21 (deltaDE3) using anthraniloyl-CoA/beta-ketodecan...


Citation and Details
More data for this
Ligand-Target Pair
2-heptyl-4(1H)-quinolone synthase PqsD


(Pseudomonas aeruginosa)
BDBM50061996
PNG
(CHEMBL3397068)
Show SMILES Oc1ccc(CCC(=O)OCc2ccccc2)cc1O
Show InChI InChI=1S/C16H16O4/c17-14-8-6-12(10-15(14)18)7-9-16(19)20-11-13-4-2-1-3-5-13/h1-6,8,10,17-18H,7,9,11H2
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n/an/a 5.90E+3n/an/an/an/an/an/a



Institute for Pharmaceutical Research Saarland (HIPS)

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa recombinant PqsD expressed in Escherichia coli BL21 (lambdaDE3) using ACoA/beta-ketodecanoic acid as substrate a...


Citation and Details
More data for this
Ligand-Target Pair
2-heptyl-4(1H)-quinolone synthase PqsD


(Pseudomonas aeruginosa)
BDBM50079658
PNG
(CHEMBL3414802)
Show SMILES OC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1cc(sc1C(O)=O)-c1cccc(c1)-c1ccccc1
Show InChI InChI=1/C27H22N2O5S/c30-25(31)22(14-17-8-3-1-4-9-17)29-27(34)28-21-16-23(35-24(21)26(32)33)20-13-7-12-19(15-20)18-10-5-2-6-11-18/h1-13,15-16,22H,14H2,(H,30,31)(H,32,33)(H2,28,29,34)/t22-/s2
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n/an/a 6.20E+3n/an/an/an/an/an/a



Saarland University& Helmholtz Institute for Pharmaceutical Research Saarland (HIPS)

Curated by ChEMBL


Assay Description
Inhibition of recombinant His6-tagged Pseudomonas aeruginosa PqsD expressed in Escherichia coli BL21 (deltaDE3) using anthraniloyl-CoA/beta-ketodecan...


Citation and Details
More data for this
Ligand-Target Pair
2-heptyl-4(1H)-quinolone synthase PqsD


(Pseudomonas aeruginosa)
BDBM50079795
PNG
(CHEMBL3414785)
Show SMILES COc1ccc(cc1)-c1cc(NC(=O)NCP(O)(O)=O)c(s1)C(O)=O
Show InChI InChI=1S/C14H15N2O7PS/c1-23-9-4-2-8(3-5-9)11-6-10(12(25-11)13(17)18)16-14(19)15-7-24(20,21)22/h2-6H,7H2,1H3,(H,17,18)(H2,15,16,19)(H2,20,21,22)
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n/an/a 7.00E+3n/an/an/an/an/an/a



Saarland University& Helmholtz Institute for Pharmaceutical Research Saarland (HIPS)

Curated by ChEMBL


Assay Description
Inhibition of recombinant His6-tagged Pseudomonas aeruginosa PqsD expressed in Escherichia coli BL21 (deltaDE3) using anthraniloyl-CoA/beta-ketodecan...


Citation and Details
More data for this
Ligand-Target Pair
2-heptyl-4(1H)-quinolone synthase PqsD


(Pseudomonas aeruginosa)
BDBM50079639
PNG
(CHEMBL3086442)
Show SMILES COc1ccc(cc1)-c1cc(NC(=O)NCC(O)=O)c(s1)C(O)=O
Show InChI InChI=1S/C15H14N2O6S/c1-23-9-4-2-8(3-5-9)11-6-10(13(24-11)14(20)21)17-15(22)16-7-12(18)19/h2-6H,7H2,1H3,(H,18,19)(H,20,21)(H2,16,17,22)
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n/an/a 7.00E+3n/an/an/an/an/an/a



Saarland University& Helmholtz Institute for Pharmaceutical Research Saarland (HIPS)

Curated by ChEMBL


Assay Description
Inhibition of recombinant His6-tagged Pseudomonas aeruginosa PqsD expressed in Escherichia coli BL21 (deltaDE3) using anthraniloyl-CoA/beta-ketodecan...


Citation and Details
More data for this
Ligand-Target Pair
2-heptyl-4(1H)-quinolone synthase PqsD


(Pseudomonas aeruginosa)
BDBM50079706
PNG
(CHEMBL3414799)
Show SMILES COc1ccc(-c2cc(NC(=O)N[C@@H](Cc3ccccc3)C(O)=O)c(s2)C(O)=O)c(C)c1
Show InChI InChI=1/C23H22N2O6S/c1-13-10-15(31-2)8-9-16(13)19-12-17(20(32-19)22(28)29)24-23(30)25-18(21(26)27)11-14-6-4-3-5-7-14/h3-10,12,18H,11H2,1-2H3,(H,26,27)(H,28,29)(H2,24,25,30)/t18-/s2
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n/an/a 7.50E+3n/an/an/an/an/an/a



Saarland University& Helmholtz Institute for Pharmaceutical Research Saarland (HIPS)

Curated by ChEMBL


Assay Description
Inhibition of recombinant His6-tagged Pseudomonas aeruginosa PqsD expressed in Escherichia coli BL21 (deltaDE3) using anthraniloyl-CoA/beta-ketodecan...


Citation and Details
More data for this
Ligand-Target Pair
2-heptyl-4(1H)-quinolone synthase PqsD


(Pseudomonas aeruginosa)
BDBM50062146
PNG
(CHEMBL3397065)
Show SMILES COC(=O)CCCc1ccc(O)c(O)c1
Show InChI InChI=1S/C11H14O4/c1-15-11(14)4-2-3-8-5-6-9(12)10(13)7-8/h5-7,12-13H,2-4H2,1H3
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n/an/a 7.90E+3n/an/an/an/an/an/a



Institute for Pharmaceutical Research Saarland (HIPS)

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa recombinant PqsD expressed in Escherichia coli BL21 (lambdaDE3) using ACoA/beta-ketodecanoic acid as substrate a...


Citation and Details
More data for this
Ligand-Target Pair
2-heptyl-4(1H)-quinolone synthase PqsD


(Pseudomonas aeruginosa)
BDBM50062148
PNG
(CHEMBL3289683)
Show SMILES CC(C)OC(=O)CCc1ccc(O)c(O)c1
Show InChI InChI=1S/C12H16O4/c1-8(2)16-12(15)6-4-9-3-5-10(13)11(14)7-9/h3,5,7-8,13-14H,4,6H2,1-2H3
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n/an/a 8.60E+3n/an/an/an/an/an/a



Institute for Pharmaceutical Research Saarland (HIPS)

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa recombinant PqsD expressed in Escherichia coli BL21 (lambdaDE3) using ACoA/beta-ketodecanoic acid as substrate a...


Citation and Details
More data for this
Ligand-Target Pair
2-heptyl-4(1H)-quinolone synthase PqsD


(Pseudomonas aeruginosa)
BDBM50079687
PNG
(CHEMBL3414801)
Show SMILES COc1ccc(cc1)-c1cc(NC(=O)N[C@@H](Cc2ccccc2)C(O)=O)cs1
Show InChI InChI=1/C21H20N2O4S/c1-27-17-9-7-15(8-10-17)19-12-16(13-28-19)22-21(26)23-18(20(24)25)11-14-5-3-2-4-6-14/h2-10,12-13,18H,11H2,1H3,(H,24,25)(H2,22,23,26)/t18-/s2
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n/an/a 1.15E+4n/an/an/an/an/an/a



Saarland University& Helmholtz Institute for Pharmaceutical Research Saarland (HIPS)

Curated by ChEMBL


Assay Description
Inhibition of recombinant His6-tagged Pseudomonas aeruginosa PqsD expressed in Escherichia coli BL21 (deltaDE3) using anthraniloyl-CoA/beta-ketodecan...


Citation and Details
More data for this
Ligand-Target Pair
2-heptyl-4(1H)-quinolone synthase PqsD


(Pseudomonas aeruginosa)
BDBM50079748
PNG
(CHEMBL3414793)
Show SMILES COc1ccc(cc1)-c1cc(NC(=O)N[C@@H](CC(N)=O)C(O)=O)c(s1)C(O)=O
Show InChI InChI=1/C17H17N3O7S/c1-27-9-4-2-8(3-5-9)12-6-10(14(28-12)16(24)25)19-17(26)20-11(15(22)23)7-13(18)21/h2-6,11H,7H2,1H3,(H2,18,21)(H,22,23)(H,24,25)(H2,19,20,26)/t11-/s2
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n/an/a 1.32E+4n/an/an/an/an/an/a



Saarland University& Helmholtz Institute for Pharmaceutical Research Saarland (HIPS)

Curated by ChEMBL


Assay Description
Inhibition of recombinant His6-tagged Pseudomonas aeruginosa PqsD expressed in Escherichia coli BL21 (deltaDE3) using anthraniloyl-CoA/beta-ketodecan...


Citation and Details
More data for this
Ligand-Target Pair
2-heptyl-4(1H)-quinolone synthase PqsD


(Pseudomonas aeruginosa)
BDBM50079772
PNG
(CHEMBL3414788)
Show SMILES COc1ccc(cc1)-c1cc(NC(=O)N[C@H](C(O)=O)c2ccc(Cl)cc2)c(s1)C(O)=O
Show InChI InChI=1/C21H17ClN2O6S/c1-30-14-8-4-11(5-9-14)16-10-15(18(31-16)20(27)28)23-21(29)24-17(19(25)26)12-2-6-13(22)7-3-12/h2-10,17H,1H3,(H,25,26)(H,27,28)(H2,23,24,29)/t17-/s2
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n/an/a 1.38E+4n/an/an/an/an/an/a



Saarland University& Helmholtz Institute for Pharmaceutical Research Saarland (HIPS)

Curated by ChEMBL


Assay Description
Inhibition of recombinant His6-tagged Pseudomonas aeruginosa PqsD expressed in Escherichia coli BL21 (deltaDE3) using anthraniloyl-CoA/beta-ketodecan...


Citation and Details
More data for this
Ligand-Target Pair
2-heptyl-4(1H)-quinolone synthase PqsD


(Pseudomonas aeruginosa)
BDBM50062149
PNG
(CHEMBL3093471)
Show SMILES CCOC(=O)CCc1ccc(O)c(O)c1
Show InChI InChI=1S/C11H14O4/c1-2-15-11(14)6-4-8-3-5-9(12)10(13)7-8/h3,5,7,12-13H,2,4,6H2,1H3
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n/an/a 1.40E+4n/an/an/an/an/an/a



Institute for Pharmaceutical Research Saarland (HIPS)

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa recombinant PqsD expressed in Escherichia coli BL21 (lambdaDE3) using ACoA/beta-ketodecanoic acid as substrate a...


Citation and Details
More data for this
Ligand-Target Pair
2-heptyl-4(1H)-quinolone synthase PqsD


(Pseudomonas aeruginosa)
BDBM50079768
PNG
(CHEMBL3414792)
Show SMILES COc1ccc(cc1)-c1cc(NC(=O)N[C@@H](CO)C(O)=O)c(s1)C(O)=O
Show InChI InChI=1/C16H16N2O7S/c1-25-9-4-2-8(3-5-9)12-6-10(13(26-12)15(22)23)17-16(24)18-11(7-19)14(20)21/h2-6,11,19H,7H2,1H3,(H,20,21)(H,22,23)(H2,17,18,24)/t11-/s2
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n/an/a 1.90E+4n/an/an/an/an/an/a



Saarland University& Helmholtz Institute for Pharmaceutical Research Saarland (HIPS)

Curated by ChEMBL


Assay Description
Inhibition of recombinant His6-tagged Pseudomonas aeruginosa PqsD expressed in Escherichia coli BL21 (deltaDE3) using anthraniloyl-CoA/beta-ketodecan...


Citation and Details
More data for this
Ligand-Target Pair
2-heptyl-4(1H)-quinolone synthase PqsD


(Pseudomonas aeruginosa)
BDBM50079657
PNG
(CHEMBL3414803)
Show SMILES OCc1ccc(cc1)-c1cccc(c1)-c1cc(NC(=O)N[C@@H](Cc2ccccc2)C(O)=O)c(s1)C(O)=O
Show InChI InChI=1/C28H24N2O6S/c31-16-18-9-11-19(12-10-18)20-7-4-8-21(14-20)24-15-22(25(37-24)27(34)35)29-28(36)30-23(26(32)33)13-17-5-2-1-3-6-17/h1-12,14-15,23,31H,13,16H2,(H,32,33)(H,34,35)(H2,29,30,36)/t23-/s2
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n/an/a 1.94E+4n/an/an/an/an/an/a



Saarland University& Helmholtz Institute for Pharmaceutical Research Saarland (HIPS)

Curated by ChEMBL


Assay Description
Inhibition of recombinant His6-tagged Pseudomonas aeruginosa PqsD expressed in Escherichia coli BL21 (deltaDE3) using anthraniloyl-CoA/beta-ketodecan...


Citation and Details
More data for this
Ligand-Target Pair
2-heptyl-4(1H)-quinolone synthase PqsD


(Pseudomonas aeruginosa)
BDBM50062007
PNG
(CHEMBL3397067)
Show SMILES CNC(=O)CCc1ccc(O)c(O)c1
Show InChI InChI=1S/C10H13NO3/c1-11-10(14)5-3-7-2-4-8(12)9(13)6-7/h2,4,6,12-13H,3,5H2,1H3,(H,11,14)
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n/an/a 2.00E+4n/an/an/an/an/an/a



Institute for Pharmaceutical Research Saarland (HIPS)

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa recombinant PqsD expressed in Escherichia coli BL21 (lambdaDE3) using ACoA/beta-ketodecanoic acid as substrate a...


Citation and Details
More data for this
Ligand-Target Pair
2-heptyl-4(1H)-quinolone synthase PqsD


(Pseudomonas aeruginosa)
BDBM50079711
PNG
(CHEMBL3414796)
Show SMILES OC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1cc(sc1C(O)=O)-c1ccc(O)cc1
Show InChI InChI=1/C21H18N2O6S/c24-14-8-6-13(7-9-14)17-11-15(18(30-17)20(27)28)22-21(29)23-16(19(25)26)10-12-4-2-1-3-5-12/h1-9,11,16,24H,10H2,(H,25,26)(H,27,28)(H2,22,23,29)/t16-/s2
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n/an/a 2.16E+4n/an/an/an/an/an/a



Saarland University& Helmholtz Institute for Pharmaceutical Research Saarland (HIPS)

Curated by ChEMBL


Assay Description
Inhibition of recombinant His6-tagged Pseudomonas aeruginosa PqsD expressed in Escherichia coli BL21 (deltaDE3) using anthraniloyl-CoA/beta-ketodecan...


Citation and Details
More data for this
Ligand-Target Pair
2-heptyl-4(1H)-quinolone synthase PqsD


(Pseudomonas aeruginosa)
BDBM50062150
PNG
(CHEMBL3093470)
Show SMILES COC(=O)CCc1ccc(O)c(O)c1
Show InChI InChI=1S/C10H12O4/c1-14-10(13)5-3-7-2-4-8(11)9(12)6-7/h2,4,6,11-12H,3,5H2,1H3
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n/an/a 2.30E+4n/an/an/an/an/an/a



Institute for Pharmaceutical Research Saarland (HIPS)

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa recombinant PqsD expressed in Escherichia coli BL21 (lambdaDE3) using ACoA/beta-ketodecanoic acid as substrate a...


Citation and Details
More data for this
Ligand-Target Pair
2-heptyl-4(1H)-quinolone synthase PqsD


(Pseudomonas aeruginosa)
BDBM50062147
PNG
(CHEMBL3120494)
Show SMILES COC(=O)Cc1ccc(O)c(O)c1
Show InChI InChI=1S/C9H10O4/c1-13-9(12)5-6-2-3-7(10)8(11)4-6/h2-4,10-11H,5H2,1H3
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n/an/a 2.30E+4n/an/an/an/an/an/a



Institute for Pharmaceutical Research Saarland (HIPS)

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa recombinant PqsD expressed in Escherichia coli BL21 (lambdaDE3) using ACoA/beta-ketodecanoic acid as substrate a...


Citation and Details
More data for this
Ligand-Target Pair
2-heptyl-4(1H)-quinolone synthase PqsD


(Pseudomonas aeruginosa)
BDBM50079696
PNG
(CHEMBL3414800)
Show SMILES COc1ccc2C3SC(C(O)=O)=C(NC(=O)N[C@@H](Cc4ccccc4)C(O)=O)C3CCc2c1
Show InChI InChI=1/C24H24N2O6S/c1-32-15-8-10-16-14(12-15)7-9-17-19(21(23(29)30)33-20(16)17)26-24(31)25-18(22(27)28)11-13-5-3-2-4-6-13/h2-6,8,10,12,17-18,20H,7,9,11H2,1H3,(H,27,28)(H,29,30)(H2,25,26,31)/t17?,18-,20?/s2
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n/an/a 2.37E+4n/an/an/an/an/an/a



Saarland University& Helmholtz Institute for Pharmaceutical Research Saarland (HIPS)

Curated by ChEMBL


Assay Description
Inhibition of recombinant His6-tagged Pseudomonas aeruginosa PqsD expressed in Escherichia coli BL21 (deltaDE3) using anthraniloyl-CoA/beta-ketodecan...


Citation and Details
More data for this
Ligand-Target Pair
2-heptyl-4(1H)-quinolone synthase PqsD


(Pseudomonas aeruginosa)
BDBM41957
PNG
(3-(3,4-dihydroxyphenyl)propanoic acid | 3-(3,4-dih...)
Show SMILES OC(=O)CCc1ccc(O)c(O)c1
Show InChI InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13)
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n/an/a 2.70E+4n/an/an/an/an/an/a



Institute for Pharmaceutical Research Saarland (HIPS)

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa recombinant PqsD expressed in Escherichia coli BL21 (lambdaDE3) using ACoA/beta-ketodecanoic acid as substrate a...


Citation and Details
More data for this
Ligand-Target Pair
2-heptyl-4(1H)-quinolone synthase PqsD


(Pseudomonas aeruginosa)
BDBM50079788
PNG
(CHEMBL3414786)
Show SMILES COc1ccc(cc1)-c1cc(NC(=O)N[C@H](C(O)=O)c2ccc(O)cc2)c(s1)C(O)=O
Show InChI InChI=1/C21H18N2O7S/c1-30-14-8-4-11(5-9-14)16-10-15(18(31-16)20(27)28)22-21(29)23-17(19(25)26)12-2-6-13(24)7-3-12/h2-10,17,24H,1H3,(H,25,26)(H,27,28)(H2,22,23,29)/t17-/s2
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n/an/a 2.90E+4n/an/an/an/an/an/a



Saarland University& Helmholtz Institute for Pharmaceutical Research Saarland (HIPS)

Curated by ChEMBL


Assay Description
Inhibition of recombinant His6-tagged Pseudomonas aeruginosa PqsD expressed in Escherichia coli BL21 (deltaDE3) using anthraniloyl-CoA/beta-ketodecan...


Citation and Details
More data for this
Ligand-Target Pair
2-heptyl-4(1H)-quinolone synthase PqsD


(Pseudomonas aeruginosa)
BDBM50079712
PNG
(CHEMBL3414795)
Show SMILES COc1ccc(cc1)-c1cc(NC(=O)N[C@@H](CCC(O)=O)C(O)=O)c(s1)C(O)=O
Show InChI InChI=1/C18H18N2O8S/c1-28-10-4-2-9(3-5-10)13-8-12(15(29-13)17(25)26)20-18(27)19-11(16(23)24)6-7-14(21)22/h2-5,8,11H,6-7H2,1H3,(H,21,22)(H,23,24)(H,25,26)(H2,19,20,27)/t11-/s2
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n/an/a 3.03E+4n/an/an/an/an/an/a



Saarland University& Helmholtz Institute for Pharmaceutical Research Saarland (HIPS)

Curated by ChEMBL


Assay Description
Inhibition of recombinant His6-tagged Pseudomonas aeruginosa PqsD expressed in Escherichia coli BL21 (deltaDE3) using anthraniloyl-CoA/beta-ketodecan...


Citation and Details
More data for this
Ligand-Target Pair
2-heptyl-4(1H)-quinolone synthase PqsD


(Pseudomonas aeruginosa)
BDBM50079773
PNG
(CHEMBL3414787)
Show SMILES COc1ccc(cc1)[C@H](NC(=O)Nc1cc(sc1C(O)=O)-c1ccc(OC)cc1)C(O)=O
Show InChI InChI=1/C22H20N2O7S/c1-30-14-7-3-12(4-8-14)17-11-16(19(32-17)21(27)28)23-22(29)24-18(20(25)26)13-5-9-15(31-2)10-6-13/h3-11,18H,1-2H3,(H,25,26)(H,27,28)(H2,23,24,29)/t18-/s2
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n/an/a 3.13E+4n/an/an/an/an/an/a



Saarland University& Helmholtz Institute for Pharmaceutical Research Saarland (HIPS)

Curated by ChEMBL


Assay Description
Inhibition of recombinant His6-tagged Pseudomonas aeruginosa PqsD expressed in Escherichia coli BL21 (deltaDE3) using anthraniloyl-CoA/beta-ketodecan...


Citation and Details
More data for this
Ligand-Target Pair
2-heptyl-4(1H)-quinolone synthase PqsD


(Pseudomonas aeruginosa)
BDBM50079769
PNG
(CHEMBL3414791)
Show SMILES COc1ccc(cc1)-c1cc(NC(=O)N[C@@H](C(C)C)C(O)=O)c(s1)C(O)=O
Show InChI InChI=1/C18H20N2O6S/c1-9(2)14(16(21)22)20-18(25)19-12-8-13(27-15(12)17(23)24)10-4-6-11(26-3)7-5-10/h4-9,14H,1-3H3,(H,21,22)(H,23,24)(H2,19,20,25)/t14-/s2
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n/an/a 3.19E+4n/an/an/an/an/an/a



Saarland University& Helmholtz Institute for Pharmaceutical Research Saarland (HIPS)

Curated by ChEMBL


Assay Description
Inhibition of recombinant His6-tagged Pseudomonas aeruginosa PqsD expressed in Escherichia coli BL21 (deltaDE3) using anthraniloyl-CoA/beta-ketodecan...


Citation and Details
More data for this
Ligand-Target Pair
2-heptyl-4(1H)-quinolone synthase PqsD


(Pseudomonas aeruginosa)
BDBM50079640
PNG
(CHEMBL3414808)
Show SMILES COc1ccc(cc1)-c1cc(NC(=O)N[C@@H](Cc2ccccc2)C(=O)SCCNC(C)=O)c(s1)C(O)=O
Show InChI InChI=1/C26H27N3O6S2/c1-16(30)27-12-13-36-25(33)21(14-17-6-4-3-5-7-17)29-26(34)28-20-15-22(37-23(20)24(31)32)18-8-10-19(35-2)11-9-18/h3-11,15,21H,12-14H2,1-2H3,(H,27,30)(H,31,32)(H2,28,29,34)/t21-/s2
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n/an/a 3.20E+4n/an/an/an/an/an/a



Saarland University& Helmholtz Institute for Pharmaceutical Research Saarland (HIPS)

Curated by ChEMBL


Assay Description
Inhibition of recombinant His6-tagged Pseudomonas aeruginosa PqsD expressed in Escherichia coli BL21 (deltaDE3) using anthraniloyl-CoA/beta-ketodecan...


Citation and Details
More data for this
Ligand-Target Pair
2-heptyl-4(1H)-quinolone synthase PqsD


(Pseudomonas aeruginosa)
BDBM50079771
PNG
(CHEMBL3414790)
Show SMILES COc1ccc(cc1)-c1cc(NC(=O)N[C@@H](CCc2ccccc2)C(O)=O)c(s1)C(O)=O
Show InChI InChI=1/C23H22N2O6S/c1-31-16-10-8-15(9-11-16)19-13-18(20(32-19)22(28)29)25-23(30)24-17(21(26)27)12-7-14-5-3-2-4-6-14/h2-6,8-11,13,17H,7,12H2,1H3,(H,26,27)(H,28,29)(H2,24,25,30)/t17-/s2
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n/an/a 3.37E+4n/an/an/an/an/an/a



Saarland University& Helmholtz Institute for Pharmaceutical Research Saarland (HIPS)

Curated by ChEMBL


Assay Description
Inhibition of recombinant His6-tagged Pseudomonas aeruginosa PqsD expressed in Escherichia coli BL21 (deltaDE3) using anthraniloyl-CoA/beta-ketodecan...


Citation and Details
More data for this
Ligand-Target Pair
2-heptyl-4(1H)-quinolone synthase PqsD


(Pseudomonas aeruginosa)
BDBM50029209
PNG
((E)-3-(3,4-Dihydroxy-phenyl)-acrylic acid methyl e...)
Show SMILES COC(=O)\C=C\c1ccc(O)c(O)c1
Show InChI InChI=1S/C10H10O4/c1-14-10(13)5-3-7-2-4-8(11)9(12)6-7/h2-6,11-12H,1H3/b5-3+
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n/an/a 5.10E+4n/an/an/an/an/an/a



Institute for Pharmaceutical Research Saarland (HIPS)

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa recombinant PqsD expressed in Escherichia coli BL21 (lambdaDE3) using ACoA/beta-ketodecanoic acid as substrate a...


Citation and Details
More data for this
Ligand-Target Pair