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PubMed code 20727753

Compile data set for download or QSAR
Found 15 hits of Enzyme Inhibition Constant Data   
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
Integrase


(Human immunodeficiency virus 1)		BDBM50482807
PNG
(CHEMBL1222998)
Show SMILES Oc1c(nc2ccc(cn2c1=O)N1CCOCC1)-c1ncc(Cc2ccc(F)cc2)s1
Show InChI InChI=1S/C22H19FN4O3S/c23-15-3-1-14(2-4-15)11-17-12-24-21(31-17)19-20(28)22(29)27-13-16(5-6-18(27)25-19)26-7-9-30-10-8-26/h1-6,12-13,28H,7-11H2
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n/an/a 20n/an/an/an/an/an/a



Avexa Ltd

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 integrase-mediated 3'-processing and strand transfer activity

Bioorg Med Chem Lett 20: 5909-12 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.081
BindingDB Entry DOI: 10.7270/Q2XW4NNV
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50482815
PNG
(CHEMBL1258726)
Show SMILES Oc1c(nc2c(cc(cn2c1=O)N1CCOCC1)N1CCOC1=O)-c1ncc(Cc2ccc(F)cc2)[nH]1
Show InChI InChI=1S/C25H23FN6O5/c26-16-3-1-15(2-4-16)11-17-13-27-22(28-17)20-21(33)24(34)32-14-18(30-5-8-36-9-6-30)12-19(23(32)29-20)31-7-10-37-25(31)35/h1-4,12-14,33H,5-11H2,(H,27,28)
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Avexa Ltd

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 integrase-mediated 3'-processing and strand transfer activity

Bioorg Med Chem Lett 20: 5909-12 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.081
BindingDB Entry DOI: 10.7270/Q2XW4NNV
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50482808
PNG
(CHEMBL1222997)
Show SMILES Oc1c(nc2c(cc(cn2c1=O)N1CCOCC1)N1CCCS1(=O)=O)-c1ncc(Cc2ccc(F)cc2)s1
Show InChI InChI=1S/C25H24FN5O5S2/c26-17-4-2-16(3-5-17)12-19-14-27-24(37-19)21-22(32)25(33)30-15-18(29-7-9-36-10-8-29)13-20(23(30)28-21)31-6-1-11-38(31,34)35/h2-5,13-15,32H,1,6-12H2
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Avexa Ltd

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 integrase-mediated 3'-processing and strand transfer activity

Bioorg Med Chem Lett 20: 5909-12 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.081
BindingDB Entry DOI: 10.7270/Q2XW4NNV
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50482809
PNG
(CHEMBL1222999)
Show SMILES Oc1c(nc2c(Br)cc(cn2c1=O)N1CCOCC1)-c1ncc(Cc2ccc(F)cc2)s1
Show InChI InChI=1S/C22H18BrFN4O3S/c23-17-10-15(27-5-7-31-8-6-27)12-28-20(17)26-18(19(29)22(28)30)21-25-11-16(32-21)9-13-1-3-14(24)4-2-13/h1-4,10-12,29H,5-9H2
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Avexa Ltd

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 integrase-mediated 3'-processing and strand transfer activity

Bioorg Med Chem Lett 20: 5909-12 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.081
BindingDB Entry DOI: 10.7270/Q2XW4NNV
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50482814
PNG
(CHEMBL1258050)
Show SMILES Oc1c(nc2ccc(cn2c1=O)N1CCOCC1)-c1ncc(Cc2ccc(F)cc2)[nH]1
Show InChI InChI=1S/C22H20FN5O3/c23-15-3-1-14(2-4-15)11-16-12-24-21(25-16)19-20(29)22(30)28-13-17(5-6-18(28)26-19)27-7-9-31-10-8-27/h1-6,12-13,29H,7-11H2,(H,24,25)
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Avexa Ltd

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 integrase-mediated 3'-processing and strand transfer activity

Bioorg Med Chem Lett 20: 5909-12 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.081
BindingDB Entry DOI: 10.7270/Q2XW4NNV
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50482816
PNG
(CHEMBL1258727)
Show SMILES Oc1c(nc2c(cc(cn2c1=O)N1CCOCC1)N1CCCC1=O)-c1ncc(Cc2ccc(F)cc2)[nH]1
Show InChI InChI=1S/C26H25FN6O4/c27-17-5-3-16(4-6-17)12-18-14-28-24(29-18)22-23(35)26(36)33-15-19(31-8-10-37-11-9-31)13-20(25(33)30-22)32-7-1-2-21(32)34/h3-6,13-15,35H,1-2,7-12H2,(H,28,29)
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Avexa Ltd

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 integrase-mediated 3'-processing and strand transfer activity

Bioorg Med Chem Lett 20: 5909-12 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.081
BindingDB Entry DOI: 10.7270/Q2XW4NNV
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50482810
PNG
(CHEMBL1258049)
Show SMILES Oc1c(nc2ccc(cn2c1=O)N1CCOCC1)-c1ncc(Cc2ccc(F)cc2)o1
Show InChI InChI=1S/C22H19FN4O4/c23-15-3-1-14(2-4-15)11-17-12-24-21(31-17)19-20(28)22(29)27-13-16(5-6-18(27)25-19)26-7-9-30-10-8-26/h1-6,12-13,28H,7-11H2
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Avexa Ltd

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 integrase-mediated 3'-processing and strand transfer activity

Bioorg Med Chem Lett 20: 5909-12 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.081
BindingDB Entry DOI: 10.7270/Q2XW4NNV
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50482813
PNG
(CHEMBL1258617)
Show SMILES CN1CCN(c2cc(cn3c2nc(-c2ncc(Cc4ccc(F)cc4)[nH]2)c(O)c3=O)N2CCOCC2)S1(=O)=O
Show InChI InChI=1S/C25H26FN7O5S/c1-30-6-7-33(39(30,36)37)20-13-19(31-8-10-38-11-9-31)15-32-24(20)29-21(22(34)25(32)35)23-27-14-18(28-23)12-16-2-4-17(26)5-3-16/h2-5,13-15,34H,6-12H2,1H3,(H,27,28)
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Avexa Ltd

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 integrase-mediated 3'-processing and strand transfer activity

Bioorg Med Chem Lett 20: 5909-12 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.081
BindingDB Entry DOI: 10.7270/Q2XW4NNV
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50482811
PNG
(CHEMBL1258504)
Show SMILES Oc1c(nc2c(cc(cn2c1=O)N1CCOCC1)N1CCCS1(=O)=O)-c1ncc(Cc2ccc(F)cc2)[nH]1
Show InChI InChI=1S/C25H25FN6O5S/c26-17-4-2-16(3-5-17)12-18-14-27-23(28-18)21-22(33)25(34)31-15-19(30-7-9-37-10-8-30)13-20(24(31)29-21)32-6-1-11-38(32,35)36/h2-5,13-15,33H,1,6-12H2,(H,27,28)
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Avexa Ltd

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 integrase-mediated 3'-processing and strand transfer activity

Bioorg Med Chem Lett 20: 5909-12 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.081
BindingDB Entry DOI: 10.7270/Q2XW4NNV
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50482817
PNG
(CHEMBL1258167)
Show SMILES Oc1c(nc2c(I)cc(cn2c1=O)N1CCOCC1)-c1ncc(Cc2ccc(F)cc2)o1
Show InChI InChI=1S/C22H18FIN4O4/c23-14-3-1-13(2-4-14)9-16-11-25-21(32-16)18-19(29)22(30)28-12-15(10-17(24)20(28)26-18)27-5-7-31-8-6-27/h1-4,10-12,29H,5-9H2
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Avexa Ltd

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 integrase-mediated 3'-processing and strand transfer activity

Bioorg Med Chem Lett 20: 5909-12 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.081
BindingDB Entry DOI: 10.7270/Q2XW4NNV
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50482818
PNG
(CHEMBL1257823)
Show SMILES Oc1c(nc2ccc(cn2c1=O)N1CCOCC1)-c1nnc(Cc2ccc(F)cc2)s1
Show InChI InChI=1S/C21H18FN5O3S/c22-14-3-1-13(2-4-14)11-17-24-25-20(31-17)18-19(28)21(29)27-12-15(5-6-16(27)23-18)26-7-9-30-10-8-26/h1-6,12,28H,7-11H2
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Avexa Ltd

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 integrase-mediated 3'-processing and strand transfer activity

Bioorg Med Chem Lett 20: 5909-12 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.081
BindingDB Entry DOI: 10.7270/Q2XW4NNV
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50482819
PNG
(CHEMBL1257699)
Show SMILES Oc1c(nc2ccc(cn2c1=O)N1CCOCC1)-c1nnc(Cc2ccc(F)cc2)o1
Show InChI InChI=1S/C21H18FN5O4/c22-14-3-1-13(2-4-14)11-17-24-25-20(31-17)18-19(28)21(29)27-12-15(5-6-16(27)23-18)26-7-9-30-10-8-26/h1-6,12,28H,7-11H2
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Avexa Ltd

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 integrase-mediated 3'-processing and strand transfer activity

Bioorg Med Chem Lett 20: 5909-12 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.081
BindingDB Entry DOI: 10.7270/Q2XW4NNV
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50482820
PNG
(CHEMBL1257700)
Show SMILES Oc1c(nc2ccc(cn2c1=O)N1CCOCC1)-c1noc(Cc2ccc(F)cc2)n1
Show InChI InChI=1S/C21H18FN5O4/c22-14-3-1-13(2-4-14)11-17-24-20(25-31-17)18-19(28)21(29)27-12-15(5-6-16(27)23-18)26-7-9-30-10-8-26/h1-6,12,28H,7-11H2
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Avexa Ltd

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 integrase-mediated 3'-processing and strand transfer activity

Bioorg Med Chem Lett 20: 5909-12 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.081
BindingDB Entry DOI: 10.7270/Q2XW4NNV
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50482793
PNG
(CHEMBL1257580)
Show SMILES Oc1c(nc2ccc(cn2c1=O)N1CCOCC1)C(=O)NCc1ccc(F)cc1
Show InChI InChI=1S/C20H19FN4O4/c21-14-3-1-13(2-4-14)11-22-19(27)17-18(26)20(28)25-12-15(5-6-16(25)23-17)24-7-9-29-10-8-24/h1-6,12,26H,7-11H2,(H,22,27)
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Avexa Ltd

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 integrase-mediated 3'-processing and strand transfer activity

Bioorg Med Chem Lett 20: 5909-12 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.081
BindingDB Entry DOI: 10.7270/Q2XW4NNV
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50482812
PNG
(CHEMBL1257939)
Show SMILES Oc1c(nc2ccc(cn2c1=O)N1CCOCC1)-c1nc(Cc2ccc(F)cc2)no1
Show InChI InChI=1S/C21H18FN5O4/c22-14-3-1-13(2-4-14)11-16-23-20(31-25-16)18-19(28)21(29)27-12-15(5-6-17(27)24-18)26-7-9-30-10-8-26/h1-6,12,28H,7-11H2
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n/an/a>1.00E+4n/an/an/an/an/an/a



Avexa Ltd

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 integrase-mediated 3'-processing and strand transfer activity

Bioorg Med Chem Lett 20: 5909-12 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.081
BindingDB Entry DOI: 10.7270/Q2XW4NNV
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%