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Compile Data Set for Download or QSAR

Found 21 hits Enz. Inhib. hit(s) with all data for entry = 466   
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
Gag-Pol polyprotein [588-1027]/[588-1147]


(Human immunodeficiency virus type 1)
BDBM1890
PNG
(3-(5-bromopyridin-2-yl)-1-[2-(2,6-difluorophenyl)e...)
Show SMILES Fc1cccc(F)c1CCNC(=S)Nc1ccc(Br)cn1
Show InChI InChI=1S/C14H12BrF2N3S/c15-9-4-5-13(19-8-9)20-14(21)18-7-6-10-11(16)2-1-3-12(10)17/h1-5,8H,6-7H2,(H2,18,19,20,21)
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n/an/a 1n/an/an/an/a7.837



Medivir AB



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


Bioorg Med Chem Lett 10: 265-8 (2000)


Article DOI: 10.1016/s0960-894x(99)00675-7
BindingDB Entry DOI: 10.7270/Q2DF6PDR
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [588-1027]/[588-1147]


(Human immunodeficiency virus type 1)
BDBM2870
PNG
(3-(5-bromopyridin-2-yl)-1-[3-(2,6-difluorophenyl)-...)
Show SMILES Fc1cccc(F)c1C(=O)CCNC(=S)Nc1ccc(Br)cn1
Show InChI InChI=1S/C15H12BrF2N3OS/c16-9-4-5-13(20-8-9)21-15(23)19-7-6-12(22)14-10(17)2-1-3-11(14)18/h1-5,8H,6-7H2,(H2,19,20,21,23)
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n/an/a 3n/an/an/an/a7.837



Medivir AB



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


Bioorg Med Chem Lett 10: 265-8 (2000)


Article DOI: 10.1016/s0960-894x(99)00675-7
BindingDB Entry DOI: 10.7270/Q2DF6PDR
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [588-1027]/[588-1147]


(Human immunodeficiency virus type 1)
BDBM2853
PNG
(1-(5-chloropyridin-2-yl)-3-(2-phenylethyl)thiourea...)
Show SMILES Clc1ccc(NC(=S)NCCc2ccccc2)nc1
Show InChI InChI=1S/C14H14ClN3S/c15-12-6-7-13(17-10-12)18-14(19)16-9-8-11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H2,16,17,18,19)
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n/an/a 3n/an/an/an/a7.837



Medivir AB



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


Bioorg Med Chem Lett 10: 265-8 (2000)


Article DOI: 10.1016/s0960-894x(99)00675-7
BindingDB Entry DOI: 10.7270/Q2DF6PDR
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [588-1027]/[588-1147]


(Human immunodeficiency virus type 1)
BDBM2864
PNG
(3-(5-bromopyridin-2-yl)-1-[3-(2-methoxyphenyl)-3-o...)
Show SMILES COc1ccccc1C(=O)CCNC(=S)Nc1ccc(Br)cn1
Show InChI InChI=1S/C16H16BrN3O2S/c1-22-14-5-3-2-4-12(14)13(21)8-9-18-16(23)20-15-7-6-11(17)10-19-15/h2-7,10H,8-9H2,1H3,(H2,18,19,20,23)
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n/an/a 3n/an/an/an/a7.837



Medivir AB



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


Bioorg Med Chem Lett 10: 265-8 (2000)


Article DOI: 10.1016/s0960-894x(99)00675-7
BindingDB Entry DOI: 10.7270/Q2DF6PDR
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [588-1027]/[588-1147]


(Human immunodeficiency virus type 1)
BDBM2860
PNG
(1-(5-bromopyridin-2-yl)-3-[2-(2-chloro-3-ethoxy-6-...)
Show SMILES CCOc1ccc(F)c(CCNC(=O)Nc2ccc(Br)cn2)c1Cl
Show InChI InChI=1S/C16H16BrClFN3O2/c1-2-24-13-5-4-12(19)11(15(13)18)7-8-20-16(23)22-14-6-3-10(17)9-21-14/h3-6,9H,2,7-8H2,1H3,(H2,20,21,22,23)
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n/an/a 4n/an/an/an/a7.837



Medivir AB



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


Bioorg Med Chem Lett 10: 265-8 (2000)


Article DOI: 10.1016/s0960-894x(99)00675-7
BindingDB Entry DOI: 10.7270/Q2DF6PDR
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [588-1027]/[588-1147]


(Human immunodeficiency virus type 1)
BDBM2862
PNG
(3-(5-bromopyridin-2-yl)-1-[3-(2-fluorophenyl)-3-ox...)
Show SMILES Fc1ccccc1C(=O)CCNC(=S)Nc1ccc(Br)cn1
Show InChI InChI=1S/C15H13BrFN3OS/c16-10-5-6-14(19-9-10)20-15(22)18-8-7-13(21)11-3-1-2-4-12(11)17/h1-6,9H,7-8H2,(H2,18,19,20,22)
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n/an/a 4n/an/an/an/a7.837



Medivir AB



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


Bioorg Med Chem Lett 10: 265-8 (2000)


Article DOI: 10.1016/s0960-894x(99)00675-7
BindingDB Entry DOI: 10.7270/Q2DF6PDR
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [588-1027]/[588-1147]


(Human immunodeficiency virus type 1)
BDBM2869
PNG
(3-(5-chloropyridin-2-yl)-1-[3-(2,6-difluorophenyl)...)
Show SMILES Fc1cccc(F)c1C(=O)CCNC(=S)Nc1ccc(Cl)cn1
Show InChI InChI=1S/C15H12ClF2N3OS/c16-9-4-5-13(20-8-9)21-15(23)19-7-6-12(22)14-10(17)2-1-3-11(14)18/h1-5,8H,6-7H2,(H2,19,20,21,23)
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n/an/a 6n/an/an/an/a7.837



Medivir AB



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


Bioorg Med Chem Lett 10: 265-8 (2000)


Article DOI: 10.1016/s0960-894x(99)00675-7
BindingDB Entry DOI: 10.7270/Q2DF6PDR
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [588-1027]/[588-1147]


(Human immunodeficiency virus type 1)
BDBM2857
PNG
(1-(5-bromopyridin-2-yl)-3-[(1R,2R)-2-phenylcyclopr...)
Show SMILES Brc1ccc(NC(=S)N[C@@H]2C[C@@H]2c2ccccc2)nc1 |r|
Show InChI InChI=1S/C15H14BrN3S/c16-11-6-7-14(17-9-11)19-15(20)18-13-8-12(13)10-4-2-1-3-5-10/h1-7,9,12-13H,8H2,(H2,17,18,19,20)/t12-,13-/m1/s1
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n/an/a 8n/an/an/an/a7.837



Medivir AB



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


Bioorg Med Chem Lett 10: 265-8 (2000)


Article DOI: 10.1016/s0960-894x(99)00675-7
BindingDB Entry DOI: 10.7270/Q2DF6PDR
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [588-1027]/[588-1147]


(Human immunodeficiency virus type 1)
BDBM2863
PNG
(3-(5-bromopyridin-2-yl)-1-[3-(2-chlorophenyl)-3-ox...)
Show SMILES Clc1ccccc1C(=O)CCNC(=S)Nc1ccc(Br)cn1
Show InChI InChI=1S/C15H13BrClN3OS/c16-10-5-6-14(19-9-10)20-15(22)18-8-7-13(21)11-3-1-2-4-12(11)17/h1-6,9H,7-8H2,(H2,18,19,20,22)
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n/an/a 10n/an/an/an/a7.837



Medivir AB



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


Bioorg Med Chem Lett 10: 265-8 (2000)


Article DOI: 10.1016/s0960-894x(99)00675-7
BindingDB Entry DOI: 10.7270/Q2DF6PDR
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [588-1027]/[588-1147]


(Human immunodeficiency virus type 1)
BDBM2859
PNG
(1-(5-bromopyridin-2-yl)-3-[2-(2-chloro-3-ethoxy-6-...)
Show SMILES CCOc1ccc(F)c(CCNC(=S)Nc2ccc(Br)cn2)c1Cl
Show InChI InChI=1S/C16H16BrClFN3OS/c1-2-23-13-5-4-12(19)11(15(13)18)7-8-20-16(24)22-14-6-3-10(17)9-21-14/h3-6,9H,2,7-8H2,1H3,(H2,20,21,22,24)
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n/an/a 12n/an/an/an/a7.837



Medivir AB



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


Bioorg Med Chem Lett 10: 265-8 (2000)


Article DOI: 10.1016/s0960-894x(99)00675-7
BindingDB Entry DOI: 10.7270/Q2DF6PDR
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [588-1027]/[588-1147]


(Human immunodeficiency virus type 1)
BDBM2868
PNG
(3-(5-bromopyridin-2-yl)-1-[3-(2,5-difluorophenyl)-...)
Show SMILES Fc1ccc(F)c(c1)C(=O)CCNC(=S)Nc1ccc(Br)cn1
Show InChI InChI=1S/C15H12BrF2N3OS/c16-9-1-4-14(20-8-9)21-15(23)19-6-5-13(22)11-7-10(17)2-3-12(11)18/h1-4,7-8H,5-6H2,(H2,19,20,21,23)
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n/an/a<25n/an/an/an/a7.837



Medivir AB



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


Bioorg Med Chem Lett 10: 265-8 (2000)


Article DOI: 10.1016/s0960-894x(99)00675-7
BindingDB Entry DOI: 10.7270/Q2DF6PDR
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [588-1027]/[588-1147]


(Human immunodeficiency virus type 1)
BDBM2861
PNG
(3-(5-bromopyridin-2-yl)-1-(3-oxo-3-phenylpropyl)th...)
Show SMILES Brc1ccc(NC(=S)NCCC(=O)c2ccccc2)nc1
Show InChI InChI=1S/C15H14BrN3OS/c16-12-6-7-14(18-10-12)19-15(21)17-9-8-13(20)11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H2,17,18,19,21)
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n/an/a<27n/an/an/an/a7.837



Medivir AB



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


Bioorg Med Chem Lett 10: 265-8 (2000)


Article DOI: 10.1016/s0960-894x(99)00675-7
BindingDB Entry DOI: 10.7270/Q2DF6PDR
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [588-1027]/[588-1147]


(Human immunodeficiency virus type 1)
BDBM2855
PNG
(1-[2-(2-methoxyphenyl)ethyl]-3-1,3-thiazol-2-ylthi...)
Show SMILES COc1ccccc1CCNC(=S)Nc1nccs1
Show InChI InChI=1S/C13H15N3OS2/c1-17-11-5-3-2-4-10(11)6-7-14-12(18)16-13-15-8-9-19-13/h2-5,8-9H,6-7H2,1H3,(H2,14,15,16,18)
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n/an/a 40n/an/an/an/a7.837



Medivir AB



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


Bioorg Med Chem Lett 10: 265-8 (2000)


Article DOI: 10.1016/s0960-894x(99)00675-7
BindingDB Entry DOI: 10.7270/Q2DF6PDR
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [588-1027]/[588-1147]


(Human immunodeficiency virus type 1)
BDBM2867
PNG
(3-(5-bromopyridin-2-yl)-1-[3-(4-fluorophenyl)-3-ox...)
Show SMILES Fc1ccc(cc1)C(=O)CCNC(=S)Nc1ccc(Br)cn1
Show InChI InChI=1S/C15H13BrFN3OS/c16-11-3-6-14(19-9-11)20-15(22)18-8-7-13(21)10-1-4-12(17)5-2-10/h1-6,9H,7-8H2,(H2,18,19,20,22)
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n/an/a 47n/an/an/an/a7.837



Medivir AB



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


Bioorg Med Chem Lett 10: 265-8 (2000)


Article DOI: 10.1016/s0960-894x(99)00675-7
BindingDB Entry DOI: 10.7270/Q2DF6PDR
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [588-1027]/[588-1147]


(Human immunodeficiency virus type 1)
BDBM2865
PNG
(3-(5-bromopyridin-2-yl)-1-[3-(2-fluorophenyl)-3-ox...)
Show SMILES Fc1ccccc1C(=O)CCNC(=O)Nc1ccc(Br)cn1
Show InChI InChI=1S/C15H13BrFN3O2/c16-10-5-6-14(19-9-10)20-15(22)18-8-7-13(21)11-3-1-2-4-12(11)17/h1-6,9H,7-8H2,(H2,18,19,20,22)
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n/an/a 54n/an/an/an/a7.837



Medivir AB



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


Bioorg Med Chem Lett 10: 265-8 (2000)


Article DOI: 10.1016/s0960-894x(99)00675-7
BindingDB Entry DOI: 10.7270/Q2DF6PDR
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [588-1027]/[588-1147]


(Human immunodeficiency virus type 1)
BDBM2866
PNG
(3-(5-bromopyridin-2-yl)-1-[3-(3-methoxyphenyl)-3-o...)
Show SMILES COc1cccc(c1)C(=O)CCNC(=S)Nc1ccc(Br)cn1
Show InChI InChI=1S/C16H16BrN3O2S/c1-22-13-4-2-3-11(9-13)14(21)7-8-18-16(23)20-15-6-5-12(17)10-19-15/h2-6,9-10H,7-8H2,1H3,(H2,18,19,20,23)
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n/an/a 80n/an/an/an/a7.837



Medivir AB



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


Bioorg Med Chem Lett 10: 265-8 (2000)


Article DOI: 10.1016/s0960-894x(99)00675-7
BindingDB Entry DOI: 10.7270/Q2DF6PDR
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [588-1027]/[588-1147]


(Human immunodeficiency virus type 1)
BDBM2856
PNG
(5-bromo-1-[(1R,2R)-2-phenylcyclopropyl]pyridine-2-...)
Show SMILES NC(Nc1ccc(Br)cn1)=N[C@@H]1C[C@@H]1c1ccccc1 |r,w:1.0|
Show InChI InChI=1S/C15H15BrN4/c16-11-6-7-14(18-9-11)20-15(17)19-13-8-12(13)10-4-2-1-3-5-10/h1-7,9,12-13H,8H2,(H3,17,18,19,20)/t12-,13-/m1/s1
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n/an/a 180n/an/an/an/a7.837



Medivir AB



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


Bioorg Med Chem Lett 10: 265-8 (2000)


Article DOI: 10.1016/s0960-894x(99)00675-7
BindingDB Entry DOI: 10.7270/Q2DF6PDR
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [588-1027]/[588-1147]


(Human immunodeficiency virus type 1)
BDBM2858
PNG
(5-bromo-1-[2-(2-chloro-3-ethoxy-6-fluorophenyl)eth...)
Show SMILES CCOc1ccc(F)c(CCN=C(N)Nc2ccc(Br)cn2)c1Cl |w:11.10|
Show InChI InChI=1S/C16H17BrClFN4O/c1-2-24-13-5-4-12(19)11(15(13)18)7-8-21-16(20)23-14-6-3-10(17)9-22-14/h3-6,9H,2,7-8H2,1H3,(H3,20,21,22,23)
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n/an/a 400n/an/an/an/a7.837



Medivir AB



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


Bioorg Med Chem Lett 10: 265-8 (2000)


Article DOI: 10.1016/s0960-894x(99)00675-7
BindingDB Entry DOI: 10.7270/Q2DF6PDR
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [588-1027]/[588-1147]


(Human immunodeficiency virus type 1)
BDBM2854
PNG
(2-cyano-3-[2-(2-methoxyphenyl)ethyl]-1-1,3-thiazol...)
Show SMILES COc1ccccc1CCN=C(NC#N)Nc1nccs1 |w:10.10|
Show InChI InChI=1S/C14H15N5OS/c1-20-12-5-3-2-4-11(12)6-7-16-13(18-10-15)19-14-17-8-9-21-14/h2-5,8-9H,6-7H2,1H3,(H2,16,17,18,19)
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n/an/a>1.00E+4n/an/an/an/a7.837



Medivir AB



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


Bioorg Med Chem Lett 10: 265-8 (2000)


Article DOI: 10.1016/s0960-894x(99)00675-7
BindingDB Entry DOI: 10.7270/Q2DF6PDR
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [588-1027]/[588-1147]


(Human immunodeficiency virus type 1)
BDBM2852
PNG
(5-chloro-2-cyano-1-(2-phenylethyl)pyridine-2-guani...)
Show SMILES Clc1ccc(NC(NC#N)=NCCc2ccccc2)nc1 |w:10.10|
Show InChI InChI=1S/C15H14ClN5/c16-13-6-7-14(19-10-13)21-15(20-11-17)18-9-8-12-4-2-1-3-5-12/h1-7,10H,8-9H2,(H2,18,19,20,21)
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n/an/a>1.00E+4n/an/an/an/a7.837



Medivir AB



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


Bioorg Med Chem Lett 10: 265-8 (2000)


Article DOI: 10.1016/s0960-894x(99)00675-7
BindingDB Entry DOI: 10.7270/Q2DF6PDR
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [588-1027]/[588-1147]


(Human immunodeficiency virus type 1)
BDBM2851
PNG
(PETT deriv. 1 | [(5-chloropyridin-2-yl)sulfamoyl](...)
Show SMILES Clc1ccc(NS(=O)(=O)NCCc2ccccc2)nc1
Show InChI InChI=1S/C13H14ClN3O2S/c14-12-6-7-13(15-10-12)17-20(18,19)16-9-8-11-4-2-1-3-5-11/h1-7,10,16H,8-9H2,(H,15,17)
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PC cid
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UniChem
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n/an/a>1.00E+4n/an/an/an/a7.837



Medivir AB



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


Bioorg Med Chem Lett 10: 265-8 (2000)


Article DOI: 10.1016/s0960-894x(99)00675-7
BindingDB Entry DOI: 10.7270/Q2DF6PDR
More data for this
Ligand-Target Pair