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Compile Data Set for Download or QSAR

Found 20 hits from CNRS UMR 8076   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50087419
PNG
((E)-2-(3,4-dihydroxy-5-methoxystyryl)-8-hydroxyqui...)
Show SMILES COc1cc(\C=C\c2ccc3ccc(C(O)=O)c(O)c3n2)cc(O)c1O
Show InChI InChI=1S/C19H15NO6/c1-26-15-9-10(8-14(21)18(15)23)2-5-12-6-3-11-4-7-13(19(24)25)17(22)16(11)20-12/h2-9,21-23H,1H3,(H,24,25)/b5-2+
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n/an/a 700n/an/an/an/an/an/a



CNRS UMR 8076

Curated by ChEMBL


Assay Description
In vitro inhibition of recombinant integrase activity in a standard 3'-processing assay.


Bioorg Med Chem Lett 14: 2473-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.005
BindingDB Entry DOI: 10.7270/Q2RX9BH1
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50145369
PNG
(2-(3,4-Dihydroxy-phenylcarbamoyl)-8-hydroxy-quinol...)
Show SMILES OC(=O)c1ccc2ccc(nc2c1O)C(=O)Nc1ccc(O)c(O)c1
Show InChI InChI=1S/C17H12N2O6/c20-12-6-3-9(7-13(12)21)18-16(23)11-5-2-8-1-4-10(17(24)25)15(22)14(8)19-11/h1-7,20-22H,(H,18,23)(H,24,25)
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n/an/a 900n/an/an/an/an/an/a



CNRS UMR 8076

Curated by ChEMBL


Assay Description
In vitro inhibition of recombinant integrase activity in a standard 3'-processing assay.


Bioorg Med Chem Lett 14: 2473-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.005
BindingDB Entry DOI: 10.7270/Q2RX9BH1
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50145363
PNG
(8-Hydroxy-2-(2,3,4-trihydroxy-benzylcarbamoyl)-qui...)
Show SMILES OC(=O)c1ccc2ccc(nc2c1O)C(=O)NCc1ccc(O)c(O)c1O
Show InChI InChI=1S/C18H14N2O7/c21-12-6-3-9(14(22)16(12)24)7-19-17(25)11-5-2-8-1-4-10(18(26)27)15(23)13(8)20-11/h1-6,21-24H,7H2,(H,19,25)(H,26,27)
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n/an/a 1.50E+3n/an/an/an/an/an/a



CNRS UMR 8076

Curated by ChEMBL


Assay Description
In vitro inhibition of recombinant integrase activity in a standard 3'-processing assay.


Bioorg Med Chem Lett 14: 2473-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.005
BindingDB Entry DOI: 10.7270/Q2RX9BH1
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50087426
PNG
(2-(3,4-dihydroxyphenethyl)-8-hydroxyquinoline-7-ca...)
Show SMILES OC(=O)c1ccc2ccc(CCc3ccc(O)c(O)c3)nc2c1O
Show InChI InChI=1S/C18H15NO5/c20-14-8-2-10(9-15(14)21)1-5-12-6-3-11-4-7-13(18(23)24)17(22)16(11)19-12/h2-4,6-9,20-22H,1,5H2,(H,23,24)
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n/an/a 2.30E+3n/an/an/an/an/an/a



CNRS UMR 8076

Curated by ChEMBL


Assay Description
In vitro inhibition of recombinant integrase activity in a standard 3'-processing assay.


Bioorg Med Chem Lett 14: 2473-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.005
BindingDB Entry DOI: 10.7270/Q2RX9BH1
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50065796
PNG
((E)-2-(3,4-dihydroxystyryl)-8-hydroxyquinoline-7-c...)
Show SMILES OC(=O)c1ccc2ccc(\C=C\c3ccc(O)c(O)c3)nc2c1O
Show InChI InChI=1S/C18H13NO5/c20-14-8-2-10(9-15(14)21)1-5-12-6-3-11-4-7-13(18(23)24)17(22)16(11)19-12/h1-9,20-22H,(H,23,24)/b5-1+
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n/an/a 2.40E+3n/an/an/an/an/an/a



CNRS UMR 8076

Curated by ChEMBL


Assay Description
In vitro inhibition of recombinant integrase activity in a standard 3'-processing assay.


Bioorg Med Chem Lett 14: 2473-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.005
BindingDB Entry DOI: 10.7270/Q2RX9BH1
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50145368
PNG
(2-(2-(2,4-dinitrophenyl)hydrazinecarbonyl)-8-hydro...)
Show SMILES OC(=O)c1ccc2ccc(nc2c1O)C(=O)NNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O
Show InChI InChI=1S/C17H11N5O8/c23-15-10(17(25)26)4-1-8-2-5-12(18-14(8)15)16(24)20-19-11-6-3-9(21(27)28)7-13(11)22(29)30/h1-7,19,23H,(H,20,24)(H,25,26)
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n/an/a 3.00E+3n/an/an/an/an/an/a



CNRS UMR 8076

Curated by ChEMBL


Assay Description
In vitro inhibition of recombinant integrase activity in a standard 3'-processing assay.


Bioorg Med Chem Lett 14: 2473-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.005
BindingDB Entry DOI: 10.7270/Q2RX9BH1
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50087436
PNG
(2-(3,5-dihydroxystyryl)-8-hydroxyquinoline-7-carbo...)
Show SMILES OC(=O)c1ccc2ccc(\C=C\c3cc(O)cc(O)c3)nc2c1O
Show InChI InChI=1S/C18H13NO5/c20-13-7-10(8-14(21)9-13)1-4-12-5-2-11-3-6-15(18(23)24)17(22)16(11)19-12/h1-9,20-22H,(H,23,24)/b4-1+
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n/an/a 3.20E+3n/an/an/an/an/an/a



CNRS UMR 8076

Curated by ChEMBL


Assay Description
In vitro inhibition of recombinant integrase activity in a standard 3'-processing assay.


Bioorg Med Chem Lett 14: 2473-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.005
BindingDB Entry DOI: 10.7270/Q2RX9BH1
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50145359
PNG
(2-(3,4-Dihydroxy-benzylcarbamoyl)-8-hydroxy-quinol...)
Show SMILES OC(=O)c1ccc2ccc(nc2c1O)C(=O)NCc1ccc(O)c(O)c1
Show InChI InChI=1S/C18H14N2O6/c21-13-6-1-9(7-14(13)22)8-19-17(24)12-5-3-10-2-4-11(18(25)26)16(23)15(10)20-12/h1-7,21-23H,8H2,(H,19,24)(H,25,26)
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n/an/a 5.00E+3n/an/an/an/an/an/a



CNRS UMR 8076

Curated by ChEMBL


Assay Description
In vitro inhibition of recombinant integrase activity in a standard 3'-processing assay.


Bioorg Med Chem Lett 14: 2473-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.005
BindingDB Entry DOI: 10.7270/Q2RX9BH1
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50145371
PNG
(2-(2,4-Dihydroxy-benzylcarbamoyl)-8-hydroxy-quinol...)
Show SMILES OC(=O)c1ccc2ccc(nc2c1O)C(=O)NCc1ccc(O)cc1O
Show InChI InChI=1S/C18H14N2O6/c21-11-4-1-10(14(22)7-11)8-19-17(24)13-6-3-9-2-5-12(18(25)26)16(23)15(9)20-13/h1-7,21-23H,8H2,(H,19,24)(H,25,26)
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n/an/a 5.00E+3n/an/an/an/an/an/a



CNRS UMR 8076

Curated by ChEMBL


Assay Description
In vitro inhibition of recombinant integrase activity in a standard 3'-processing assay.


Bioorg Med Chem Lett 14: 2473-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.005
BindingDB Entry DOI: 10.7270/Q2RX9BH1
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50145358
PNG
(2-(2,3-Dihydroxy-benzylcarbamoyl)-8-hydroxy-quinol...)
Show SMILES OC(=O)c1ccc2ccc(nc2c1O)C(=O)NCc1cccc(O)c1O
Show InChI InChI=1S/C18H14N2O6/c21-13-3-1-2-10(15(13)22)8-19-17(24)12-7-5-9-4-6-11(18(25)26)16(23)14(9)20-12/h1-7,21-23H,8H2,(H,19,24)(H,25,26)
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n/an/a 5.00E+3n/an/an/an/an/an/a



CNRS UMR 8076

Curated by ChEMBL


Assay Description
In vitro inhibition of recombinant integrase activity in a standard 3'-processing assay.


Bioorg Med Chem Lett 14: 2473-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.005
BindingDB Entry DOI: 10.7270/Q2RX9BH1
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50087421
PNG
(8-Hydroxy-2-((E)-styryl)-quinoline-7-carboxylic ac...)
Show SMILES OC(=O)c1ccc2ccc(\C=C\c3ccccc3)nc2c1O
Show InChI InChI=1S/C18H13NO3/c20-17-15(18(21)22)11-8-13-7-10-14(19-16(13)17)9-6-12-4-2-1-3-5-12/h1-11,20H,(H,21,22)/b9-6+
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n/an/a 5.30E+3n/an/an/an/an/an/a



CNRS UMR 8076

Curated by ChEMBL


Assay Description
In vitro inhibition of recombinant integrase activity in a standard 3'-processing assay.


Bioorg Med Chem Lett 14: 2473-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.005
BindingDB Entry DOI: 10.7270/Q2RX9BH1
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50145360
PNG
(2-(3,4-Dihydroxy-5-methoxy-benzylcarbamoyl)-8-hydr...)
Show SMILES COc1cc(CNC(=O)c2ccc3ccc(C(O)=O)c(O)c3n2)cc(O)c1O
Show InChI InChI=1S/C19H16N2O7/c1-28-14-7-9(6-13(22)17(14)24)8-20-18(25)12-5-3-10-2-4-11(19(26)27)16(23)15(10)21-12/h2-7,22-24H,8H2,1H3,(H,20,25)(H,26,27)
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n/an/a 6.50E+3n/an/an/an/an/an/a



CNRS UMR 8076

Curated by ChEMBL


Assay Description
In vitro inhibition of recombinant integrase activity in a standard 3'-processing assay.


Bioorg Med Chem Lett 14: 2473-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.005
BindingDB Entry DOI: 10.7270/Q2RX9BH1
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50145361
PNG
(2-(3,4-Dihydroxy-5-methoxy-phenylcarbamoyl)-8-hydr...)
Show SMILES COc1cc(NC(=O)c2ccc3ccc(C(O)=O)c(O)c3n2)cc(O)c1O
Show InChI InChI=1S/C18H14N2O7/c1-27-13-7-9(6-12(21)16(13)23)19-17(24)11-5-3-8-2-4-10(18(25)26)15(22)14(8)20-11/h2-7,21-23H,1H3,(H,19,24)(H,25,26)
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n/an/a 6.50E+3n/an/an/an/an/an/a



CNRS UMR 8076

Curated by ChEMBL


Assay Description
In vitro inhibition of recombinant integrase activity in a standard 3'-processing assay.


Bioorg Med Chem Lett 14: 2473-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.005
BindingDB Entry DOI: 10.7270/Q2RX9BH1
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50145372
PNG
(8-Hydroxy-2-(1-hydroxy-3-oxo-3-phenyl-propenyl)-qu...)
Show SMILES OC(=O)c1ccc2ccc(nc2c1O)C(=O)CC(=O)c1ccccc1
Show InChI InChI=1S/C19H13NO5/c21-15(11-4-2-1-3-5-11)10-16(22)14-9-7-12-6-8-13(19(24)25)18(23)17(12)20-14/h1-9,23H,10H2,(H,24,25)
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n/an/a 3.00E+4n/an/an/an/an/an/a



CNRS UMR 8076

Curated by ChEMBL


Assay Description
In vitro inhibition of recombinant integrase activity in a standard 3'-processing assay.


Bioorg Med Chem Lett 14: 2473-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.005
BindingDB Entry DOI: 10.7270/Q2RX9BH1
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50145366
PNG
(8-Hydroxy-2-(N'-phenyl-hydrazinocarbonyl)-quinolin...)
Show SMILES OC(=O)c1ccc2ccc(nc2c1O)C(=O)NNc1ccccc1
Show InChI InChI=1S/C17H13N3O4/c21-15-12(17(23)24)8-6-10-7-9-13(18-14(10)15)16(22)20-19-11-4-2-1-3-5-11/h1-9,19,21H,(H,20,22)(H,23,24)
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n/an/a>1.00E+5n/an/an/an/an/an/a



CNRS UMR 8076

Curated by ChEMBL


Assay Description
In vitro inhibition of recombinant integrase activity in a standard 3'-processing assay.


Bioorg Med Chem Lett 14: 2473-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.005
BindingDB Entry DOI: 10.7270/Q2RX9BH1
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50145367
PNG
(2-(3-(3,4-dihydroxyphenyl)ureido)-8-hydroxyquinoli...)
Show SMILES OC(=O)c1ccc2ccc(NC(=O)Nc3ccc(O)c(O)c3)nc2c1O
Show InChI InChI=1S/C17H13N3O6/c21-11-5-3-9(7-12(11)22)18-17(26)20-13-6-2-8-1-4-10(16(24)25)15(23)14(8)19-13/h1-7,21-23H,(H,24,25)(H2,18,19,20,26)
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n/an/a>1.00E+5n/an/an/an/an/an/a



CNRS UMR 8076

Curated by ChEMBL


Assay Description
In vitro inhibition of recombinant integrase activity in a standard 3'-processing assay.


Bioorg Med Chem Lett 14: 2473-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.005
BindingDB Entry DOI: 10.7270/Q2RX9BH1
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50145365
PNG
(8-Hydroxy-2-[3-(4-methoxy-benzyl)-ureido]-quinolin...)
Show SMILES COc1ccc(CNC(=O)Nc2ccc3ccc(C(O)=O)c(O)c3n2)cc1
Show InChI InChI=1S/C19H17N3O5/c1-27-13-6-2-11(3-7-13)10-20-19(26)22-15-9-5-12-4-8-14(18(24)25)17(23)16(12)21-15/h2-9,23H,10H2,1H3,(H,24,25)(H2,20,21,22,26)
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n/an/a>1.00E+5n/an/an/an/an/an/a



CNRS UMR 8076

Curated by ChEMBL


Assay Description
In vitro inhibition of recombinant integrase activity in a standard 3'-processing assay.


Bioorg Med Chem Lett 14: 2473-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.005
BindingDB Entry DOI: 10.7270/Q2RX9BH1
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50145364
PNG
(2-(3,5-Dihydroxy-benzylcarbamoyl)-8-hydroxy-quinol...)
Show SMILES OC(=O)c1ccc2ccc(nc2c1O)C(=O)NCc1cc(O)cc(O)c1
Show InChI InChI=1S/C18H14N2O6/c21-11-5-9(6-12(22)7-11)8-19-17(24)14-4-2-10-1-3-13(18(25)26)16(23)15(10)20-14/h1-7,21-23H,8H2,(H,19,24)(H,25,26)
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n/an/a>1.00E+5n/an/an/an/an/an/a



CNRS UMR 8076

Curated by ChEMBL


Assay Description
In vitro inhibition of recombinant integrase activity in a standard 3'-processing assay.


Bioorg Med Chem Lett 14: 2473-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.005
BindingDB Entry DOI: 10.7270/Q2RX9BH1
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50145370
PNG
(2-Benzoylamino-8-hydroxy-quinoline-7-carboxylic ac...)
Show SMILES OC(=O)c1ccc2ccc(NC(=O)c3ccccc3)nc2c1O
Show InChI InChI=1S/C17H12N2O4/c20-15-12(17(22)23)8-6-10-7-9-13(18-14(10)15)19-16(21)11-4-2-1-3-5-11/h1-9,20H,(H,22,23)(H,18,19,21)
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n/an/a>1.00E+5n/an/an/an/an/an/a



CNRS UMR 8076

Curated by ChEMBL


Assay Description
In vitro inhibition of recombinant integrase activity in a standard 3'-processing assay.


Bioorg Med Chem Lett 14: 2473-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.005
BindingDB Entry DOI: 10.7270/Q2RX9BH1
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50145362
PNG
(2-(3-(3,4-dihydroxybenzyl)ureido)-8-hydroxyquinoli...)
Show SMILES OC(=O)c1ccc2ccc(NC(=O)NCc3ccc(O)c(O)c3)nc2c1O
Show InChI InChI=1S/C18H15N3O6/c22-12-5-1-9(7-13(12)23)8-19-18(27)21-14-6-3-10-2-4-11(17(25)26)16(24)15(10)20-14/h1-7,22-24H,8H2,(H,25,26)(H2,19,20,21,27)
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n/an/a>1.00E+5n/an/an/an/an/an/a



CNRS UMR 8076

Curated by ChEMBL


Assay Description
In vitro inhibition of recombinant integrase activity in a standard 3'-processing assay.


Bioorg Med Chem Lett 14: 2473-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.005
BindingDB Entry DOI: 10.7270/Q2RX9BH1
More data for this
Ligand-Target Pair