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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 182.1
BDBM41957
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Wt: 194.1
BDBM50029209
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Wt: 182.1
BDBM50062147
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Wt: 224.2
BDBM50062148
Wt: 210.2
BDBM50062146
Wt: 210.2
BDBM50062149
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Wt: 229.2
BDBM50079636
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Wt: 153.1
BDBM50079637
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Wt: 350.3
BDBM50079639
Wt: 380.3
BDBM50079768
Wt: 392.4
BDBM50079769
Wt: 386.3
BDBM50079795
Wt: 272.2
BDBM50061996
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Wt: 195.2
BDBM50062007
Wt: 196.1
BDBM50062150
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Displayed 1 to 15 (of 34 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 20 hits in this display   
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
Procollagen-proline,2-oxoglutarate-4-dioxygenase


(Gallus gallus (Chicken))
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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1.30E+4n/an/an/an/an/an/an/an/a



University of Oulu



Assay Description
Inhibition assay using procollagen-prolin, 2-oxoglutarate 4-dioxygenase.


J Biol Chem 261: 7819-23 (1986)


BindingDB Entry DOI: 10.7270/Q2SJ1J6Z
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=1S/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...


Eur J Med Chem 96: 14-21 (2015)


Article DOI: 10.1016/j.ejmech.2015.04.007
BindingDB Entry DOI: 10.7270/Q2ZS2Z7Q
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...


Eur J Med Chem 96: 14-21 (2015)


Article DOI: 10.1016/j.ejmech.2015.04.007
BindingDB Entry DOI: 10.7270/Q2ZS2Z7Q
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...


Eur J Med Chem 90: 351-9 (2015)


Article DOI: 10.1016/j.ejmech.2014.11.055
BindingDB Entry DOI: 10.7270/Q20G3MV7
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...


Eur J Med Chem 96: 14-21 (2015)


Article DOI: 10.1016/j.ejmech.2015.04.007
BindingDB Entry DOI: 10.7270/Q2ZS2Z7Q
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...


Eur J Med Chem 96: 14-21 (2015)


Article DOI: 10.1016/j.ejmech.2015.04.007
BindingDB Entry DOI: 10.7270/Q2ZS2Z7Q
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...


Eur J Med Chem 90: 351-9 (2015)


Article DOI: 10.1016/j.ejmech.2014.11.055
BindingDB Entry DOI: 10.7270/Q20G3MV7
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...


Eur J Med Chem 90: 351-9 (2015)


Article DOI: 10.1016/j.ejmech.2014.11.055
BindingDB Entry DOI: 10.7270/Q20G3MV7
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...


Eur J Med Chem 90: 351-9 (2015)


Article DOI: 10.1016/j.ejmech.2014.11.055
BindingDB Entry DOI: 10.7270/Q20G3MV7
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=1S/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-/m0/s1
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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...


Eur J Med Chem 96: 14-21 (2015)


Article DOI: 10.1016/j.ejmech.2015.04.007
BindingDB Entry DOI: 10.7270/Q2ZS2Z7Q
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...


Eur J Med Chem 90: 351-9 (2015)


Article DOI: 10.1016/j.ejmech.2014.11.055
BindingDB Entry DOI: 10.7270/Q20G3MV7
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...


Eur J Med Chem 90: 351-9 (2015)


Article DOI: 10.1016/j.ejmech.2014.11.055
BindingDB Entry DOI: 10.7270/Q20G3MV7
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...


Eur J Med Chem 90: 351-9 (2015)


Article DOI: 10.1016/j.ejmech.2014.11.055
BindingDB Entry DOI: 10.7270/Q20G3MV7
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...


Eur J Med Chem 90: 351-9 (2015)


Article DOI: 10.1016/j.ejmech.2014.11.055
BindingDB Entry DOI: 10.7270/Q20G3MV7
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=1S/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-/m0/s1
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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...


Eur J Med Chem 96: 14-21 (2015)


Article DOI: 10.1016/j.ejmech.2015.04.007
BindingDB Entry DOI: 10.7270/Q2ZS2Z7Q
More data for this
Ligand-Target Pair
mothers against decapentaplegic homolog 3


(Homo sapiens)
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>5.00E+4n/an/an/an/an/an/a



Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: F.M. Hoffmann, University ...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q21R6NZ6
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...


Eur J Med Chem 90: 351-9 (2015)


Article DOI: 10.1016/j.ejmech.2014.11.055
BindingDB Entry DOI: 10.7270/Q20G3MV7
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
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>1.00E+5n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against HIV-1 integrase.


J Med Chem 38: 4171-8 (1995)


Article DOI: 10.1021/jm00021a006
BindingDB Entry DOI: 10.7270/Q2SB44R7
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
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 1.00E+5n/an/an/an/an/an/a



University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 Integrase (HIV-1-IN)


J Med Chem 45: 841-52 (2002)


Article DOI: 10.1021/jm010399h
BindingDB Entry DOI: 10.7270/Q28W3FGV
More data for this
Ligand-Target Pair
Transthyretin


(Homo sapiens (Human))
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/an/an/a 6.70E+4n/an/an/an/a



University of Toyama

Curated by ChEMBL


Assay Description
Inhibition of TTR V30M mutant (unknown origin) expressed in Escherichia coli assessed as inhibition of amyloid fibril formation by fluorescence assay


J Med Chem 57: 8928-35 (2014)


Article DOI: 10.1021/jm500997m
BindingDB Entry DOI: 10.7270/Q2KD20HH
More data for this
Ligand-Target Pair