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PubMed code 17149864

Compile data set for download or QSAR
Found 69 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
Dimer of Gag-Pol polyprotein [491-589,Q496K]


(Human immunodeficiency virus type 1)		BDBM12877
PNG
((5S)-3-(3-Acetylphenyl)-N-[(1S,2R)-1-benzyl-2-hydr...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1cccc(c1)C(C)=O |r|
Show InChI InChI=1S/C33H39N3O8S/c1-22(2)19-35(45(41,42)28-15-13-27(43-4)14-16-28)20-30(38)29(17-24-9-6-5-7-10-24)34-32(39)31-21-36(33(40)44-31)26-12-8-11-25(18-26)23(3)37/h5-16,18,22,29-31,38H,17,19-21H2,1-4H3,(H,34,39)/t29-,30+,31-/m0/s1
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 0.000800 -70.2n/an/an/an/an/a4.730



University of Massachusetts Medical School



Assay Description
HIV-1 protease inhibitor activities were determined by the fluorescence resonance energy transfer (FRET) method. The energy transfer donor (EDANS) an...

J Med Chem 49: 7342-56 (2006)


Article DOI: 10.1021/jm060666p
BindingDB Entry DOI: 10.7270/Q25T3HQ6
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dimer of Gag-Pol polyprotein [491-589,Q496K]


(Human immunodeficiency virus type 1)		BDBM12878
PNG
((5S)-3-(4-Acetylphenyl)-N-[(1S,2R)-1-benzyl-2-hydr...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1ccc(cc1)C(C)=O |r|
Show InChI InChI=1S/C33H39N3O8S/c1-22(2)19-35(45(41,42)28-16-14-27(43-4)15-17-28)20-30(38)29(18-24-8-6-5-7-9-24)34-32(39)31-21-36(33(40)44-31)26-12-10-25(11-13-26)23(3)37/h5-17,22,29-31,38H,18-21H2,1-4H3,(H,34,39)/t29-,30+,31-/m0/s1
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 0.00400 -66.1n/an/an/an/an/a4.730



University of Massachusetts Medical School



Assay Description
HIV-1 protease inhibitor activities were determined by the fluorescence resonance energy transfer (FRET) method. The energy transfer donor (EDANS) an...

J Med Chem 49: 7342-56 (2006)


Article DOI: 10.1021/jm060666p
BindingDB Entry DOI: 10.7270/Q25T3HQ6
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dimer of Gag-Pol polyprotein [491-589,Q496K]


(Human immunodeficiency virus type 1)		BDBM578
PNG
((2S)-N-[(2S,4S,5S)-5-[2-(2,6-dimethylphenoxy)aceta...)
Show SMILES CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)COc1c(C)cccc1C)Cc1ccccc1 |r|
Show InChI InChI=1S/C37H48N4O5/c1-25(2)34(41-20-12-19-38-37(41)45)36(44)39-30(21-28-15-7-5-8-16-28)23-32(42)31(22-29-17-9-6-10-18-29)40-33(43)24-46-35-26(3)13-11-14-27(35)4/h5-11,13-18,25,30-32,34,42H,12,19-24H2,1-4H3,(H,38,45)(H,39,44)(H,40,43)/t30-,31-,32-,34-/m0/s1
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 0.00500n/an/an/an/an/an/an/an/a



University of Massachusetts Medical School



Assay Description
HIV-1 protease inhibitor activities were determined by the fluorescence resonance energy transfer (FRET) method. The energy transfer donor (EDANS) an...

J Med Chem 49: 7342-56 (2006)


Article DOI: 10.1021/jm060666p
BindingDB Entry DOI: 10.7270/Q25T3HQ6
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dimer of Gag-Pol polyprotein [491-589,Q496K]


(Human immunodeficiency virus type 1)		BDBM12885
PNG
((5S)-N-[(1S,2R)-1-Benzyl-2-hydroxy-3-[isobutyl[(4-...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1cccc(c1)C(F)(F)F |r|
Show InChI InChI=1S/C32H36F3N3O7S/c1-21(2)18-37(46(42,43)26-14-12-25(44-3)13-15-26)19-28(39)27(16-22-8-5-4-6-9-22)36-30(40)29-20-38(31(41)45-29)24-11-7-10-23(17-24)32(33,34)35/h4-15,17,21,27-29,39H,16,18-20H2,1-3H3,(H,36,40)/t27-,28+,29-/m0/s1
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 0.00600n/an/an/an/an/an/an/an/a



University of Massachusetts Medical School



Assay Description
HIV-1 protease inhibitor activities were determined by the fluorescence resonance energy transfer (FRET) method. The energy transfer donor (EDANS) an...

J Med Chem 49: 7342-56 (2006)


Article DOI: 10.1021/jm060666p
BindingDB Entry DOI: 10.7270/Q25T3HQ6
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [491-589,Q496K]


(Human immunodeficiency virus type 1)		BDBM12883
PNG
((5S)-3-(3-Acetylphenyl)-N-[(1S,2R)-3-[[(benzo[1,3]...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1cccc(c1)C(C)=O)S(=O)(=O)c1ccc2OCOc2c1 |r|
Show InChI InChI=1S/C33H37N3O9S/c1-21(2)17-35(46(41,42)26-12-13-29-30(16-26)44-20-43-29)18-28(38)27(14-23-8-5-4-6-9-23)34-32(39)31-19-36(33(40)45-31)25-11-7-10-24(15-25)22(3)37/h4-13,15-16,21,27-28,31,38H,14,17-20H2,1-3H3,(H,34,39)/t27-,28+,31-/m0/s1
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 0.00600n/an/an/an/an/an/an/an/a



University of Massachusetts Medical School



Assay Description
HIV-1 protease inhibitor activities were determined by the fluorescence resonance energy transfer (FRET) method. The energy transfer donor (EDANS) an...

J Med Chem 49: 7342-56 (2006)


Article DOI: 10.1021/jm060666p
BindingDB Entry DOI: 10.7270/Q25T3HQ6
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [491-589,Q496K]


(Human immunodeficiency virus type 1)		BDBM12893
PNG
((5S)-N-[(1S,2R)-3-[[(Benzo[1,3]dioxole-5-sulfonyl)...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1cccc(c1)C(F)(F)F)S(=O)(=O)c1ccc2OCOc2c1 |r|
Show InChI InChI=1S/C32H34F3N3O8S/c1-20(2)16-37(47(42,43)24-11-12-27-28(15-24)45-19-44-27)17-26(39)25(13-21-7-4-3-5-8-21)36-30(40)29-18-38(31(41)46-29)23-10-6-9-22(14-23)32(33,34)35/h3-12,14-15,20,25-26,29,39H,13,16-19H2,1-2H3,(H,36,40)/t25-,26+,29-/m0/s1
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 0.0160n/an/an/an/an/an/an/an/a



University of Massachusetts Medical School



Assay Description
HIV-1 protease inhibitor activities were determined by the fluorescence resonance energy transfer (FRET) method. The energy transfer donor (EDANS) an...

J Med Chem 49: 7342-56 (2006)


Article DOI: 10.1021/jm060666p
BindingDB Entry DOI: 10.7270/Q25T3HQ6
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [491-589,Q496K]


(Human immunodeficiency virus type 1)		BDBM12894
PNG
((5S)-3-(4-Acetylphenyl)-N-[(1S,2R)-3-[[(benzo[1,3]...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1ccc(cc1)C(C)=O)S(=O)(=O)c1ccc2OCOc2c1 |r|
Show InChI InChI=1S/C33H37N3O9S/c1-21(2)17-35(46(41,42)26-13-14-29-30(16-26)44-20-43-29)18-28(38)27(15-23-7-5-4-6-8-23)34-32(39)31-19-36(33(40)45-31)25-11-9-24(10-12-25)22(3)37/h4-14,16,21,27-28,31,38H,15,17-20H2,1-3H3,(H,34,39)/t27-,28+,31-/m0/s1
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 0.0160n/an/an/an/an/an/an/an/a



University of Massachusetts Medical School



Assay Description
HIV-1 protease inhibitor activities were determined by the fluorescence resonance energy transfer (FRET) method. The energy transfer donor (EDANS) an...

J Med Chem 49: 7342-56 (2006)


Article DOI: 10.1021/jm060666p
BindingDB Entry DOI: 10.7270/Q25T3HQ6
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [491-589,Q496K]


(Human immunodeficiency virus type 1)		BDBM12889
PNG
((5S)-3-(3-Acetylphenyl)-N-[(1S,2R)-3-[[(4-aminophe...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1cccc(c1)C(C)=O)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C32H38N4O7S/c1-21(2)18-35(44(41,42)27-14-12-25(33)13-15-27)19-29(38)28(16-23-8-5-4-6-9-23)34-31(39)30-20-36(32(40)43-30)26-11-7-10-24(17-26)22(3)37/h4-15,17,21,28-30,38H,16,18-20,33H2,1-3H3,(H,34,39)/t28-,29+,30-/m0/s1
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 0.0320n/an/an/an/an/an/an/an/a



University of Massachusetts Medical School



Assay Description
HIV-1 protease inhibitor activities were determined by the fluorescence resonance energy transfer (FRET) method. The energy transfer donor (EDANS) an...

J Med Chem 49: 7342-56 (2006)


Article DOI: 10.1021/jm060666p
BindingDB Entry DOI: 10.7270/Q25T3HQ6
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [491-589,Q498K,D521N,V555I,N579D]


(Human immunodeficiency virus type 1)		BDBM12877
PNG
((5S)-3-(3-Acetylphenyl)-N-[(1S,2R)-1-benzyl-2-hydr...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1cccc(c1)C(C)=O |r|
Show InChI InChI=1S/C33H39N3O8S/c1-22(2)19-35(45(41,42)28-15-13-27(43-4)14-16-28)20-30(38)29(17-24-9-6-5-7-10-24)34-32(39)31-21-36(33(40)44-31)26-12-8-11-25(18-26)23(3)37/h5-16,18,22,29-31,38H,17,19-21H2,1-4H3,(H,34,39)/t29-,30+,31-/m0/s1
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 0.0390 -60.4n/an/an/an/an/a4.730



University of Massachusetts Medical School



Assay Description
HIV-1 protease inhibitor activities were determined by the fluorescence resonance energy transfer (FRET) method. The energy transfer donor (EDANS) an...

J Med Chem 49: 7342-56 (2006)


Article DOI: 10.1021/jm060666p
BindingDB Entry DOI: 10.7270/Q25T3HQ6
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dimer of Gag-Pol polyprotein [491-589,Q498K,D521N,V555I,N579D]


(Human immunodeficiency virus type 1)		BDBM578
PNG
((2S)-N-[(2S,4S,5S)-5-[2-(2,6-dimethylphenoxy)aceta...)
Show SMILES CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)COc1c(C)cccc1C)Cc1ccccc1 |r|
Show InChI InChI=1S/C37H48N4O5/c1-25(2)34(41-20-12-19-38-37(41)45)36(44)39-30(21-28-15-7-5-8-16-28)23-32(42)31(22-29-17-9-6-10-18-29)40-33(43)24-46-35-26(3)13-11-14-27(35)4/h5-11,13-18,25,30-32,34,42H,12,19-24H2,1-4H3,(H,38,45)(H,39,44)(H,40,43)/t30-,31-,32-,34-/m0/s1
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 0.0400n/an/an/an/an/an/an/an/a



University of Massachusetts Medical School



Assay Description
HIV-1 protease inhibitor activities were determined by the fluorescence resonance energy transfer (FRET) method. The energy transfer donor (EDANS) an...

J Med Chem 49: 7342-56 (2006)


Article DOI: 10.1021/jm060666p
BindingDB Entry DOI: 10.7270/Q25T3HQ6
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dimer of Gag-Pol polyprotein [491-589,Q496K]


(Human immunodeficiency virus type 1)		BDBM12882
PNG
((5S)-N-[(1S,2R)-3-[[(4-Aminophenyl)sulfonyl](isobu...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1cccc(c1)C(F)(F)F)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C31H35F3N4O6S/c1-20(2)17-37(45(42,43)25-13-11-23(35)12-14-25)18-27(39)26(15-21-7-4-3-5-8-21)36-29(40)28-19-38(30(41)44-28)24-10-6-9-22(16-24)31(32,33)34/h3-14,16,20,26-28,39H,15,17-19,35H2,1-2H3,(H,36,40)/t26-,27+,28-/m0/s1
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 0.0420n/an/an/an/an/an/an/an/a



University of Massachusetts Medical School



Assay Description
HIV-1 protease inhibitor activities were determined by the fluorescence resonance energy transfer (FRET) method. The energy transfer donor (EDANS) an...

J Med Chem 49: 7342-56 (2006)


Article DOI: 10.1021/jm060666p
BindingDB Entry DOI: 10.7270/Q25T3HQ6
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [491-589,Q496K]


(Human immunodeficiency virus type 1)		BDBM12886
PNG
((5S)-N-[(1S,2R)-1-Benzyl-2-hydroxy-3-[isobutyl[(4-...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1cccc(OC)c1 |r|
Show InChI InChI=1S/C32H39N3O8S/c1-22(2)19-34(44(39,40)27-15-13-25(41-3)14-16-27)20-29(36)28(17-23-9-6-5-7-10-23)33-31(37)30-21-35(32(38)43-30)24-11-8-12-26(18-24)42-4/h5-16,18,22,28-30,36H,17,19-21H2,1-4H3,(H,33,37)/t28-,29+,30-/m0/s1
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 0.0450n/an/an/an/an/an/an/an/a



University of Massachusetts Medical School



Assay Description
HIV-1 protease inhibitor activities were determined by the fluorescence resonance energy transfer (FRET) method. The energy transfer donor (EDANS) an...

J Med Chem 49: 7342-56 (2006)


Article DOI: 10.1021/jm060666p
BindingDB Entry DOI: 10.7270/Q25T3HQ6
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [491-589,Q496K]


(Human immunodeficiency virus type 1)		BDBM12876
PNG
((5S)-3-(3,4-difluorophenyl)-N-[(2S,3R)-3-hydroxy-4...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1ccc(F)c(F)c1 |r|
Show InChI InChI=1S/C31H35F2N3O7S/c1-20(2)17-35(44(40,41)24-12-10-23(42-3)11-13-24)18-28(37)27(15-21-7-5-4-6-8-21)34-30(38)29-19-36(31(39)43-29)22-9-14-25(32)26(33)16-22/h4-14,16,20,27-29,37H,15,17-19H2,1-3H3,(H,34,38)/t27-,28+,29-/m0/s1
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 0.0660 -59.1n/an/an/an/an/a4.730



University of Massachusetts Medical School



Assay Description
HIV-1 protease inhibitor activities were determined by the fluorescence resonance energy transfer (FRET) method. The energy transfer donor (EDANS) an...

J Med Chem 49: 7342-56 (2006)


Article DOI: 10.1021/jm060666p
BindingDB Entry DOI: 10.7270/Q25T3HQ6
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [491-589,Q496K]


(Human immunodeficiency virus type 1)		BDBM12895
PNG
((5S)-N-[(1S,2R)-1-Benzyl-3-[[(3-fluoro-4-methoxyph...)
Show SMILES COc1ccc(cc1F)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1cccc(F)c1 |r|
Show InChI InChI=1S/C31H35F2N3O7S/c1-20(2)17-35(44(40,41)24-12-13-28(42-3)25(33)16-24)18-27(37)26(14-21-8-5-4-6-9-21)34-30(38)29-19-36(31(39)43-29)23-11-7-10-22(32)15-23/h4-13,15-16,20,26-27,29,37H,14,17-19H2,1-3H3,(H,34,38)/t26-,27+,29-/m0/s1
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 0.0700n/an/an/an/an/an/an/an/a



University of Massachusetts Medical School



Assay Description
HIV-1 protease inhibitor activities were determined by the fluorescence resonance energy transfer (FRET) method. The energy transfer donor (EDANS) an...

J Med Chem 49: 7342-56 (2006)


Article DOI: 10.1021/jm060666p
BindingDB Entry DOI: 10.7270/Q25T3HQ6
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [491-589,Q496K]


(Human immunodeficiency virus type 1)		BDBM12897
PNG
((5S)-N-[(1S,2R)-1-Benzyl-3-[[(3-fluoro-4-methoxyph...)
Show SMILES COc1ccc(cc1F)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1cccc(c1)C(F)(F)F |r|
Show InChI InChI=1S/C32H35F4N3O7S/c1-20(2)17-38(47(43,44)24-12-13-28(45-3)25(33)16-24)18-27(40)26(14-21-8-5-4-6-9-21)37-30(41)29-19-39(31(42)46-29)23-11-7-10-22(15-23)32(34,35)36/h4-13,15-16,20,26-27,29,40H,14,17-19H2,1-3H3,(H,37,41)/t26-,27+,29-/m0/s1
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 0.0720n/an/an/an/an/an/an/an/a



University of Massachusetts Medical School



Assay Description
HIV-1 protease inhibitor activities were determined by the fluorescence resonance energy transfer (FRET) method. The energy transfer donor (EDANS) an...

J Med Chem 49: 7342-56 (2006)


Article DOI: 10.1021/jm060666p
BindingDB Entry DOI: 10.7270/Q25T3HQ6
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [491-589,Q498K,D521N,V555I,N579D]


(Human immunodeficiency virus type 1)		BDBM12875
PNG
((5S)-3-(3-fluorophenyl)-N-[(2S,3R)-3-hydroxy-4-[(4...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1cccc(F)c1 |r|
Show InChI InChI=1S/C31H36FN3O7S/c1-21(2)18-34(43(39,40)26-14-12-25(41-3)13-15-26)19-28(36)27(16-22-8-5-4-6-9-22)33-30(37)29-20-35(31(38)42-29)24-11-7-10-23(32)17-24/h4-15,17,21,27-29,36H,16,18-20H2,1-3H3,(H,33,37)/t27-,28+,29-/m0/s1
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 0.0800 -58.6n/an/an/an/an/a4.730



University of Massachusetts Medical School



Assay Description
HIV-1 protease inhibitor activities were determined by the fluorescence resonance energy transfer (FRET) method. The energy transfer donor (EDANS) an...

J Med Chem 49: 7342-56 (2006)


Article DOI: 10.1021/jm060666p
BindingDB Entry DOI: 10.7270/Q25T3HQ6
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [491-589,Q496K]


(Human immunodeficiency virus type 1)		BDBM12899
PNG
((5S)-3-(4-Acetylphenyl)-N-[(1S,2R)-1-Benzyl-3-[[(3...)
Show SMILES COc1ccc(cc1F)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1ccc(cc1)C(C)=O |r|
Show InChI InChI=1S/C33H38FN3O8S/c1-21(2)18-36(46(42,43)26-14-15-30(44-4)27(34)17-26)19-29(39)28(16-23-8-6-5-7-9-23)35-32(40)31-20-37(33(41)45-31)25-12-10-24(11-13-25)22(3)38/h5-15,17,21,28-29,31,39H,16,18-20H2,1-4H3,(H,35,40)/t28-,29+,31-/m0/s1
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 0.0800n/an/an/an/an/an/an/an/a



University of Massachusetts Medical School



Assay Description
HIV-1 protease inhibitor activities were determined by the fluorescence resonance energy transfer (FRET) method. The energy transfer donor (EDANS) an...

J Med Chem 49: 7342-56 (2006)


Article DOI: 10.1021/jm060666p
BindingDB Entry DOI: 10.7270/Q25T3HQ6
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [491-589,Q496K]


(Human immunodeficiency virus type 1)		BDBM12875
PNG
((5S)-3-(3-fluorophenyl)-N-[(2S,3R)-3-hydroxy-4-[(4...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1cccc(F)c1 |r|
Show InChI InChI=1S/C31H36FN3O7S/c1-21(2)18-34(43(39,40)26-14-12-25(41-3)13-15-26)19-28(36)27(16-22-8-5-4-6-9-22)33-30(37)29-20-35(31(38)42-29)24-11-7-10-23(32)17-24/h4-15,17,21,27-29,36H,16,18-20H2,1-3H3,(H,33,37)/t27-,28+,29-/m0/s1
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 0.0830 -58.5n/an/an/an/an/a4.730



University of Massachusetts Medical School



Assay Description
HIV-1 protease inhibitor activities were determined by the fluorescence resonance energy transfer (FRET) method. The energy transfer donor (EDANS) an...

J Med Chem 49: 7342-56 (2006)


Article DOI: 10.1021/jm060666p
BindingDB Entry DOI: 10.7270/Q25T3HQ6
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [491-589,Q496K]


(Human immunodeficiency virus type 1)		BDBM12892
PNG
((5S)-N-[(1S,2R)-3-[[(Benzo[1,3]dioxole-5-sulfonyl)...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1ccc(F)c(F)c1)S(=O)(=O)c1ccc2OCOc2c1 |r|
Show InChI InChI=1S/C31H33F2N3O8S/c1-19(2)15-35(45(40,41)22-9-11-27-28(14-22)43-18-42-27)16-26(37)25(12-20-6-4-3-5-7-20)34-30(38)29-17-36(31(39)44-29)21-8-10-23(32)24(33)13-21/h3-11,13-14,19,25-26,29,37H,12,15-18H2,1-2H3,(H,34,38)/t25-,26+,29-/m0/s1
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 0.0850n/an/an/an/an/an/an/an/a



University of Massachusetts Medical School



Assay Description
HIV-1 protease inhibitor activities were determined by the fluorescence resonance energy transfer (FRET) method. The energy transfer donor (EDANS) an...

J Med Chem 49: 7342-56 (2006)


Article DOI: 10.1021/jm060666p
BindingDB Entry DOI: 10.7270/Q25T3HQ6
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [491-589,Q496K]


(Human immunodeficiency virus type 1)		BDBM577
PNG
((3S)-oxolan-3-yl N-[(2S,3R)-4-[(4-aminobenzene)(2-...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)/t21-,23-,24+/m0/s1
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 0.100n/an/an/an/an/an/an/an/a



University of Massachusetts Medical School



Assay Description
HIV-1 protease inhibitor activities were determined by the fluorescence resonance energy transfer (FRET) method. The energy transfer donor (EDANS) an...

J Med Chem 49: 7342-56 (2006)


Article DOI: 10.1021/jm060666p
BindingDB Entry DOI: 10.7270/Q25T3HQ6
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dimer of Gag-Pol polyprotein [491-589,Q496K]


(Human immunodeficiency virus type 1)		BDBM12884
PNG
((5S)-N-[(1S,2R)-1-Benzyl-2-hydroxy-3-[isobutyl[(4-...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1ccccc1 |r|
Show InChI InChI=1S/C31H37N3O7S/c1-22(2)19-33(42(38,39)26-16-14-25(40-3)15-17-26)20-28(35)27(18-23-10-6-4-7-11-23)32-30(36)29-21-34(31(37)41-29)24-12-8-5-9-13-24/h4-17,22,27-29,35H,18-21H2,1-3H3,(H,32,36)/t27-,28+,29-/m0/s1
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 0.100n/an/an/an/an/an/an/an/a



University of Massachusetts Medical School



Assay Description
HIV-1 protease inhibitor activities were determined by the fluorescence resonance energy transfer (FRET) method. The energy transfer donor (EDANS) an...

J Med Chem 49: 7342-56 (2006)


Article DOI: 10.1021/jm060666p
BindingDB Entry DOI: 10.7270/Q25T3HQ6
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [491-589,Q496K]


(Human immunodeficiency virus type 1)		BDBM12891
PNG
((5S)-N-[(1S,2R)-3-[[(Benzo[1,3]dioxole-5-sulfonyl)...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1cccc(F)c1)S(=O)(=O)c1ccc2OCOc2c1 |r|
Show InChI InChI=1S/C31H34FN3O8S/c1-20(2)16-34(44(39,40)24-11-12-27-28(15-24)42-19-41-27)17-26(36)25(13-21-7-4-3-5-8-21)33-30(37)29-18-35(31(38)43-29)23-10-6-9-22(32)14-23/h3-12,14-15,20,25-26,29,36H,13,16-19H2,1-2H3,(H,33,37)/t25-,26+,29-/m0/s1
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 0.107n/an/an/an/an/an/an/an/a



University of Massachusetts Medical School



Assay Description
HIV-1 protease inhibitor activities were determined by the fluorescence resonance energy transfer (FRET) method. The energy transfer donor (EDANS) an...

J Med Chem 49: 7342-56 (2006)


Article DOI: 10.1021/jm060666p
BindingDB Entry DOI: 10.7270/Q25T3HQ6
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [491-589,Q496K]


(Human immunodeficiency virus type 1)		BDBM12898
PNG
((5S)-3-(3-Acetylphenyl)-N-[(1S,2R)-1-benzyl-3-[[(3...)
Show SMILES COc1ccc(cc1F)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1cccc(c1)C(C)=O |r|
Show InChI InChI=1S/C33H38FN3O8S/c1-21(2)18-36(46(42,43)26-13-14-30(44-4)27(34)17-26)19-29(39)28(15-23-9-6-5-7-10-23)35-32(40)31-20-37(33(41)45-31)25-12-8-11-24(16-25)22(3)38/h5-14,16-17,21,28-29,31,39H,15,18-20H2,1-4H3,(H,35,40)/t28-,29+,31-/m0/s1
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 0.133n/an/an/an/an/an/an/an/a



University of Massachusetts Medical School



Assay Description
HIV-1 protease inhibitor activities were determined by the fluorescence resonance energy transfer (FRET) method. The energy transfer donor (EDANS) an...

J Med Chem 49: 7342-56 (2006)


Article DOI: 10.1021/jm060666p
BindingDB Entry DOI: 10.7270/Q25T3HQ6
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [491-589,Q498K,L501I,G539V,I545V,V555I,V573A]


(Human immunodeficiency virus type 1)		BDBM577
PNG
((3S)-oxolan-3-yl N-[(2S,3R)-4-[(4-aminobenzene)(2-...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)/t21-,23-,24+/m0/s1
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 0.150n/an/an/an/an/an/an/an/a



University of Massachusetts Medical School



Assay Description
HIV-1 protease inhibitor activities were determined by the fluorescence resonance energy transfer (FRET) method. The energy transfer donor (EDANS) an...

J Med Chem 49: 7342-56 (2006)


Article DOI: 10.1021/jm060666p
BindingDB Entry DOI: 10.7270/Q25T3HQ6
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dimer of Gag-Pol polyprotein [491-589,Q498K,D521N,V555I,N579D]


(Human immunodeficiency virus type 1)		BDBM12876
PNG
((5S)-3-(3,4-difluorophenyl)-N-[(2S,3R)-3-hydroxy-4...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1ccc(F)c(F)c1 |r|
Show InChI InChI=1S/C31H35F2N3O7S/c1-20(2)17-35(44(40,41)24-12-10-23(42-3)11-13-24)18-28(37)27(15-21-7-5-4-6-8-21)34-30(38)29-19-36(31(39)43-29)22-9-14-25(32)26(33)16-22/h4-14,16,20,27-29,37H,15,17-19H2,1-3H3,(H,34,38)/t27-,28+,29-/m0/s1
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 0.152 -57.0n/an/an/an/an/a4.730



University of Massachusetts Medical School



Assay Description
HIV-1 protease inhibitor activities were determined by the fluorescence resonance energy transfer (FRET) method. The energy transfer donor (EDANS) an...

J Med Chem 49: 7342-56 (2006)


Article DOI: 10.1021/jm060666p
BindingDB Entry DOI: 10.7270/Q25T3HQ6
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [491-589,Q498K,L501I,G539V,I545V,V555I,V573A]


(Human immunodeficiency virus type 1)		BDBM12877
PNG
((5S)-3-(3-Acetylphenyl)-N-[(1S,2R)-1-benzyl-2-hydr...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1cccc(c1)C(C)=O |r|
Show InChI InChI=1S/C33H39N3O8S/c1-22(2)19-35(45(41,42)28-15-13-27(43-4)14-16-28)20-30(38)29(17-24-9-6-5-7-10-24)34-32(39)31-21-36(33(40)44-31)26-12-8-11-25(18-26)23(3)37/h5-16,18,22,29-31,38H,17,19-21H2,1-4H3,(H,34,39)/t29-,30+,31-/m0/s1
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 0.160 -56.8n/an/an/an/an/a4.730



University of Massachusetts Medical School



Assay Description
HIV-1 protease inhibitor activities were determined by the fluorescence resonance energy transfer (FRET) method. The energy transfer donor (EDANS) an...

J Med Chem 49: 7342-56 (2006)


Article DOI: 10.1021/jm060666p
BindingDB Entry DOI: 10.7270/Q25T3HQ6
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dimer of Gag-Pol polyprotein [491-589,Q496K]


(Human immunodeficiency virus type 1)		BDBM12887
PNG
((5S)-N-[(1S,2R)-3-[[(4-Aminophenyl)sulfonyl](isobu...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1cccc(F)c1)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C30H35FN4O6S/c1-20(2)17-34(42(39,40)25-13-11-23(32)12-14-25)18-27(36)26(15-21-7-4-3-5-8-21)33-29(37)28-19-35(30(38)41-28)24-10-6-9-22(31)16-24/h3-14,16,20,26-28,36H,15,17-19,32H2,1-2H3,(H,33,37)/t26-,27+,28-/m0/s1
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 0.170n/an/an/an/an/an/an/an/a



University of Massachusetts Medical School



Assay Description
HIV-1 protease inhibitor activities were determined by the fluorescence resonance energy transfer (FRET) method. The energy transfer donor (EDANS) an...

J Med Chem 49: 7342-56 (2006)


Article DOI: 10.1021/jm060666p
BindingDB Entry DOI: 10.7270/Q25T3HQ6
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [491-589,Q498K,D521N,V555I,N579D]


(Human immunodeficiency virus type 1)		BDBM12878
PNG
((5S)-3-(4-Acetylphenyl)-N-[(1S,2R)-1-benzyl-2-hydr...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1ccc(cc1)C(C)=O |r|
Show InChI InChI=1S/C33H39N3O8S/c1-22(2)19-35(45(41,42)28-16-14-27(43-4)15-17-28)20-30(38)29(18-24-8-6-5-7-9-24)34-32(39)31-21-36(33(40)44-31)26-12-10-25(11-13-26)23(3)37/h5-17,22,29-31,38H,18-21H2,1-4H3,(H,34,39)/t29-,30+,31-/m0/s1
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 0.179 -56.6n/an/an/an/an/a4.730



University of Massachusetts Medical School



Assay Description
HIV-1 protease inhibitor activities were determined by the fluorescence resonance energy transfer (FRET) method. The energy transfer donor (EDANS) an...

J Med Chem 49: 7342-56 (2006)


Article DOI: 10.1021/jm060666p
BindingDB Entry DOI: 10.7270/Q25T3HQ6
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dimer of Gag-Pol polyprotein [491-589,Q496K]


(Human immunodeficiency virus type 1)		BDBM12890
PNG
((5S)-3-(4-Acetylphenyl)-N-[(1S,2R)-3-[[(4-aminophe...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1ccc(cc1)C(C)=O)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C32H38N4O7S/c1-21(2)18-35(44(41,42)27-15-11-25(33)12-16-27)19-29(38)28(17-23-7-5-4-6-8-23)34-31(39)30-20-36(32(40)43-30)26-13-9-24(10-14-26)22(3)37/h4-16,21,28-30,38H,17-20,33H2,1-3H3,(H,34,39)/t28-,29+,30-/m0/s1
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 0.184n/an/an/an/an/an/an/an/a



University of Massachusetts Medical School



Assay Description
HIV-1 protease inhibitor activities were determined by the fluorescence resonance energy transfer (FRET) method. The energy transfer donor (EDANS) an...

J Med Chem 49: 7342-56 (2006)


Article DOI: 10.1021/jm060666p
BindingDB Entry DOI: 10.7270/Q25T3HQ6
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [491-589,Q498K,D521N,V555I,N579D]


(Human immunodeficiency virus type 1)		BDBM577
PNG
((3S)-oxolan-3-yl N-[(2S,3R)-4-[(4-aminobenzene)(2-...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)/t21-,23-,24+/m0/s1
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 0.210n/an/an/an/an/an/an/an/a



University of Massachusetts Medical School



Assay Description
HIV-1 protease inhibitor activities were determined by the fluorescence resonance energy transfer (FRET) method. The energy transfer donor (EDANS) an...

J Med Chem 49: 7342-56 (2006)


Article DOI: 10.1021/jm060666p
BindingDB Entry DOI: 10.7270/Q25T3HQ6
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dimer of Gag-Pol polyprotein [491-589,Q496K]


(Human immunodeficiency virus type 1)		BDBM12888
PNG
((5S)-N-[(1S,2R)-3-[[(4-Aminophenyl)sulfonyl](isobu...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1ccc(F)c(F)c1)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C30H34F2N4O6S/c1-19(2)16-35(43(40,41)23-11-8-21(33)9-12-23)17-27(37)26(14-20-6-4-3-5-7-20)34-29(38)28-18-36(30(39)42-28)22-10-13-24(31)25(32)15-22/h3-13,15,19,26-28,37H,14,16-18,33H2,1-2H3,(H,34,38)/t26-,27+,28-/m0/s1
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 0.230n/an/an/an/an/an/an/an/a



University of Massachusetts Medical School



Assay Description
HIV-1 protease inhibitor activities were determined by the fluorescence resonance energy transfer (FRET) method. The energy transfer donor (EDANS) an...

J Med Chem 49: 7342-56 (2006)


Article DOI: 10.1021/jm060666p
BindingDB Entry DOI: 10.7270/Q25T3HQ6
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [491-589,Q498K,D521N,V555I,N579D]


(Human immunodeficiency virus type 1)		BDBM12883
PNG
((5S)-3-(3-Acetylphenyl)-N-[(1S,2R)-3-[[(benzo[1,3]...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1cccc(c1)C(C)=O)S(=O)(=O)c1ccc2OCOc2c1 |r|
Show InChI InChI=1S/C33H37N3O9S/c1-21(2)17-35(46(41,42)26-12-13-29-30(16-26)44-20-43-29)18-28(38)27(14-23-8-5-4-6-9-23)34-32(39)31-19-36(33(40)45-31)25-11-7-10-24(15-25)22(3)37/h4-13,15-16,21,27-28,31,38H,14,17-20H2,1-3H3,(H,34,39)/t27-,28+,31-/m0/s1
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 0.235n/an/an/an/an/an/an/an/a



University of Massachusetts Medical School



Assay Description
HIV-1 protease inhibitor activities were determined by the fluorescence resonance energy transfer (FRET) method. The energy transfer donor (EDANS) an...

J Med Chem 49: 7342-56 (2006)


Article DOI: 10.1021/jm060666p
BindingDB Entry DOI: 10.7270/Q25T3HQ6
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [491-589,Q496K]


(Human immunodeficiency virus type 1)		BDBM12904
PNG
((5S)-N-[(1S,2R)-1-Benzyl-3-[(cyclopropylmethyl)[(4...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1cccc(F)c1)CC1CC1 |r|
Show InChI InChI=1S/C31H34FN3O7S/c1-41-25-12-14-26(15-13-25)43(39,40)34(18-22-10-11-22)19-28(36)27(16-21-6-3-2-4-7-21)33-30(37)29-20-35(31(38)42-29)24-9-5-8-23(32)17-24/h2-9,12-15,17,22,27-29,36H,10-11,16,18-20H2,1H3,(H,33,37)/t27-,28+,29-/m0/s1
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 0.257n/an/an/an/an/an/an/an/a



University of Massachusetts Medical School



Assay Description
HIV-1 protease inhibitor activities were determined by the fluorescence resonance energy transfer (FRET) method. The energy transfer donor (EDANS) an...

J Med Chem 49: 7342-56 (2006)


Article DOI: 10.1021/jm060666p
BindingDB Entry DOI: 10.7270/Q25T3HQ6
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [491-589,Q496K]


(Human immunodeficiency virus type 1)		BDBM12896
PNG
((5S)-3-(3,4-difluorophenyl)-N-[(2S,3R)-4-[(3-fluor...)
Show SMILES COc1ccc(cc1F)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1ccc(F)c(F)c1 |r|
Show InChI InChI=1S/C31H34F3N3O7S/c1-19(2)16-36(45(41,42)22-10-12-28(43-3)25(34)15-22)17-27(38)26(13-20-7-5-4-6-8-20)35-30(39)29-18-37(31(40)44-29)21-9-11-23(32)24(33)14-21/h4-12,14-15,19,26-27,29,38H,13,16-18H2,1-3H3,(H,35,39)/t26-,27+,29-/m0/s1
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 0.343n/an/an/an/an/an/an/an/a



University of Massachusetts Medical School



Assay Description
HIV-1 protease inhibitor activities were determined by the fluorescence resonance energy transfer (FRET) method. The energy transfer donor (EDANS) an...

J Med Chem 49: 7342-56 (2006)


Article DOI: 10.1021/jm060666p
BindingDB Entry DOI: 10.7270/Q25T3HQ6
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [491-589,Q498K,D521N,V555I,N579D]


(Human immunodeficiency virus type 1)		BDBM12882
PNG
((5S)-N-[(1S,2R)-3-[[(4-Aminophenyl)sulfonyl](isobu...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1cccc(c1)C(F)(F)F)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C31H35F3N4O6S/c1-20(2)17-37(45(42,43)25-13-11-23(35)12-14-25)18-27(39)26(15-21-7-4-3-5-8-21)36-29(40)28-19-38(30(41)44-28)24-10-6-9-22(16-24)31(32,33)34/h3-14,16,20,26-28,39H,15,17-19,35H2,1-2H3,(H,36,40)/t26-,27+,28-/m0/s1
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 0.360n/an/an/an/an/an/an/an/a



University of Massachusetts Medical School



Assay Description
HIV-1 protease inhibitor activities were determined by the fluorescence resonance energy transfer (FRET) method. The energy transfer donor (EDANS) an...

J Med Chem 49: 7342-56 (2006)


Article DOI: 10.1021/jm060666p
BindingDB Entry DOI: 10.7270/Q25T3HQ6
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [491-589,Q496K]


(Human immunodeficiency virus type 1)		BDBM12881
PNG
((5S)-N-[(1S,2R)-3-[[(4-Aminophenyl)sulfonyl](isobu...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C30H36N4O6S/c1-21(2)18-33(41(38,39)25-15-13-23(31)14-16-25)19-27(35)26(17-22-9-5-3-6-10-22)32-29(36)28-20-34(30(37)40-28)24-11-7-4-8-12-24/h3-16,21,26-28,35H,17-20,31H2,1-2H3,(H,32,36)/t26-,27+,28-/m0/s1
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 0.530n/an/an/an/an/an/an/an/a



University of Massachusetts Medical School



Assay Description
HIV-1 protease inhibitor activities were determined by the fluorescence resonance energy transfer (FRET) method. The energy transfer donor (EDANS) an...

J Med Chem 49: 7342-56 (2006)


Article DOI: 10.1021/jm060666p
BindingDB Entry DOI: 10.7270/Q25T3HQ6
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [491-589,Q496K]


(Human immunodeficiency virus type 1)		BDBM12905
PNG
((5S)-N-[(1S,2R)-1-Benzyl-3-[(cyclopropylmethyl)[(4...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1ccc(F)c(F)c1)CC1CC1 |r|
Show InChI InChI=1S/C31H33F2N3O7S/c1-42-23-10-12-24(13-11-23)44(40,41)35(17-21-7-8-21)18-28(37)27(15-20-5-3-2-4-6-20)34-30(38)29-19-36(31(39)43-29)22-9-14-25(32)26(33)16-22/h2-6,9-14,16,21,27-29,37H,7-8,15,17-19H2,1H3,(H,34,38)/t27-,28+,29-/m0/s1
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 0.580n/an/an/an/an/an/an/an/a



University of Massachusetts Medical School



Assay Description
HIV-1 protease inhibitor activities were determined by the fluorescence resonance energy transfer (FRET) method. The energy transfer donor (EDANS) an...

J Med Chem 49: 7342-56 (2006)


Article DOI: 10.1021/jm060666p
BindingDB Entry DOI: 10.7270/Q25T3HQ6
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [491-589,Q498K,L501I,G539V,I545V,V555I,V573A]


(Human immunodeficiency virus type 1)		BDBM12883
PNG
((5S)-3-(3-Acetylphenyl)-N-[(1S,2R)-3-[[(benzo[1,3]...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1cccc(c1)C(C)=O)S(=O)(=O)c1ccc2OCOc2c1 |r|
Show InChI InChI=1S/C33H37N3O9S/c1-21(2)17-35(46(41,42)26-12-13-29-30(16-26)44-20-43-29)18-28(38)27(14-23-8-5-4-6-9-23)34-32(39)31-19-36(33(40)45-31)25-11-7-10-24(15-25)22(3)37/h4-13,15-16,21,27-28,31,38H,14,17-20H2,1-3H3,(H,34,39)/t27-,28+,31-/m0/s1
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 0.720n/an/an/an/an/an/an/an/a



University of Massachusetts Medical School



Assay Description
HIV-1 protease inhibitor activities were determined by the fluorescence resonance energy transfer (FRET) method. The energy transfer donor (EDANS) an...

J Med Chem 49: 7342-56 (2006)


Article DOI: 10.1021/jm060666p
BindingDB Entry DOI: 10.7270/Q25T3HQ6
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [491-589,Q498K,L501I,G539V,I545V,V555I,V573A]


(Human immunodeficiency virus type 1)		BDBM12878
PNG
((5S)-3-(4-Acetylphenyl)-N-[(1S,2R)-1-benzyl-2-hydr...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1ccc(cc1)C(C)=O |r|
Show InChI InChI=1S/C33H39N3O8S/c1-22(2)19-35(45(41,42)28-16-14-27(43-4)15-17-28)20-30(38)29(18-24-8-6-5-7-9-24)34-32(39)31-21-36(33(40)44-31)26-12-10-25(11-13-26)23(3)37/h5-17,22,29-31,38H,18-21H2,1-4H3,(H,34,39)/t29-,30+,31-/m0/s1
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 0.780 -52.9n/an/an/an/an/a4.730



University of Massachusetts Medical School



Assay Description
HIV-1 protease inhibitor activities were determined by the fluorescence resonance energy transfer (FRET) method. The energy transfer donor (EDANS) an...

J Med Chem 49: 7342-56 (2006)


Article DOI: 10.1021/jm060666p
BindingDB Entry DOI: 10.7270/Q25T3HQ6
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dimer of Gag-Pol polyprotein [491-589,Q496K]


(Human immunodeficiency virus type 1)		BDBM12906
PNG
((5S)-3-(4-Acetylphenyl)-N-[(1S,2R)-1-Benzyl-3-[(cy...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1ccc(cc1)C(C)=O)CC1CC1 |r|
Show InChI InChI=1S/C33H37N3O8S/c1-22(37)25-10-12-26(13-11-25)36-21-31(44-33(36)40)32(39)34-29(18-23-6-4-3-5-7-23)30(38)20-35(19-24-8-9-24)45(41,42)28-16-14-27(43-2)15-17-28/h3-7,10-17,24,29-31,38H,8-9,18-21H2,1-2H3,(H,34,39)/t29-,30+,31-/m0/s1
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 0.800n/an/an/an/an/an/an/an/a



University of Massachusetts Medical School



Assay Description
HIV-1 protease inhibitor activities were determined by the fluorescence resonance energy transfer (FRET) method. The energy transfer donor (EDANS) an...

J Med Chem 49: 7342-56 (2006)


Article DOI: 10.1021/jm060666p
BindingDB Entry DOI: 10.7270/Q25T3HQ6
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [491-589,Q496K]


(Human immunodeficiency virus type 1)		BDBM12903
PNG
((5S)-3-(4-Acetylphenyl)-N-[(1S,2R)-1-benzyl-2-hydr...)
Show SMILES COc1cccc(c1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1ccc(cc1)C(C)=O |r|
Show InChI InChI=1S/C33H39N3O8S/c1-22(2)19-35(45(41,42)28-12-8-11-27(18-28)43-4)20-30(38)29(17-24-9-6-5-7-10-24)34-32(39)31-21-36(33(40)44-31)26-15-13-25(14-16-26)23(3)37/h5-16,18,22,29-31,38H,17,19-21H2,1-4H3,(H,34,39)/t29-,30+,31-/m0/s1
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 0.840n/an/an/an/an/an/an/an/a



University of Massachusetts Medical School



Assay Description
HIV-1 protease inhibitor activities were determined by the fluorescence resonance energy transfer (FRET) method. The energy transfer donor (EDANS) an...

J Med Chem 49: 7342-56 (2006)


Article DOI: 10.1021/jm060666p
BindingDB Entry DOI: 10.7270/Q25T3HQ6
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [491-589,Q498K,L501I,V555I,A562V,G564S,I575V,L581M]


(Human immunodeficiency virus type 1)		BDBM578
PNG
((2S)-N-[(2S,4S,5S)-5-[2-(2,6-dimethylphenoxy)aceta...)
Show SMILES CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)COc1c(C)cccc1C)Cc1ccccc1 |r|
Show InChI InChI=1S/C37H48N4O5/c1-25(2)34(41-20-12-19-38-37(41)45)36(44)39-30(21-28-15-7-5-8-16-28)23-32(42)31(22-29-17-9-6-10-18-29)40-33(43)24-46-35-26(3)13-11-14-27(35)4/h5-11,13-18,25,30-32,34,42H,12,19-24H2,1-4H3,(H,38,45)(H,39,44)(H,40,43)/t30-,31-,32-,34-/m0/s1
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 0.900n/an/an/an/an/an/an/an/a



University of Massachusetts Medical School



Assay Description
HIV-1 protease inhibitor activities were determined by the fluorescence resonance energy transfer (FRET) method. The energy transfer donor (EDANS) an...

J Med Chem 49: 7342-56 (2006)


Article DOI: 10.1021/jm060666p
BindingDB Entry DOI: 10.7270/Q25T3HQ6
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dimer of Gag-Pol polyprotein [491-589,Q498K,D521N,V555I,N579D]


(Human immunodeficiency virus type 1)		BDBM12881
PNG
((5S)-N-[(1S,2R)-3-[[(4-Aminophenyl)sulfonyl](isobu...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C30H36N4O6S/c1-21(2)18-33(41(38,39)25-15-13-23(31)14-16-25)19-27(35)26(17-22-9-5-3-6-10-22)32-29(36)28-20-34(30(37)40-28)24-11-7-4-8-12-24/h3-16,21,26-28,35H,17-20,31H2,1-2H3,(H,32,36)/t26-,27+,28-/m0/s1
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 0.920n/an/an/an/an/an/an/an/a



University of Massachusetts Medical School



Assay Description
HIV-1 protease inhibitor activities were determined by the fluorescence resonance energy transfer (FRET) method. The energy transfer donor (EDANS) an...

J Med Chem 49: 7342-56 (2006)


Article DOI: 10.1021/jm060666p
BindingDB Entry DOI: 10.7270/Q25T3HQ6
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [491-589,Q498K,L501I,G539V,I545V,V555I,V573A]


(Human immunodeficiency virus type 1)		BDBM12876
PNG
((5S)-3-(3,4-difluorophenyl)-N-[(2S,3R)-3-hydroxy-4...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1ccc(F)c(F)c1 |r|
Show InChI InChI=1S/C31H35F2N3O7S/c1-20(2)17-35(44(40,41)24-12-10-23(42-3)11-13-24)18-28(37)27(15-21-7-5-4-6-8-21)34-30(38)29-19-36(31(39)43-29)22-9-14-25(32)26(33)16-22/h4-14,16,20,27-29,37H,15,17-19H2,1-3H3,(H,34,38)/t27-,28+,29-/m0/s1
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 1.18 -51.8n/an/an/an/an/a4.730



University of Massachusetts Medical School



Assay Description
HIV-1 protease inhibitor activities were determined by the fluorescence resonance energy transfer (FRET) method. The energy transfer donor (EDANS) an...

J Med Chem 49: 7342-56 (2006)


Article DOI: 10.1021/jm060666p
BindingDB Entry DOI: 10.7270/Q25T3HQ6
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [491-589,Q498K,L501I,V555I,A562V,G564S,I575V,L581M]


(Human immunodeficiency virus type 1)		BDBM577
PNG
((3S)-oxolan-3-yl N-[(2S,3R)-4-[(4-aminobenzene)(2-...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)/t21-,23-,24+/m0/s1
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 1.40n/an/an/an/an/an/an/an/a



University of Massachusetts Medical School



Assay Description
HIV-1 protease inhibitor activities were determined by the fluorescence resonance energy transfer (FRET) method. The energy transfer donor (EDANS) an...

J Med Chem 49: 7342-56 (2006)


Article DOI: 10.1021/jm060666p
BindingDB Entry DOI: 10.7270/Q25T3HQ6
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dimer of Gag-Pol polyprotein [491-589,Q498K,L501I,V555I,A562V,G564S,I575V,L581M]


(Human immunodeficiency virus type 1)		BDBM12878
PNG
((5S)-3-(4-Acetylphenyl)-N-[(1S,2R)-1-benzyl-2-hydr...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1ccc(cc1)C(C)=O |r|
Show InChI InChI=1S/C33H39N3O8S/c1-22(2)19-35(45(41,42)28-16-14-27(43-4)15-17-28)20-30(38)29(18-24-8-6-5-7-9-24)34-32(39)31-21-36(33(40)44-31)26-12-10-25(11-13-26)23(3)37/h5-17,22,29-31,38H,18-21H2,1-4H3,(H,34,39)/t29-,30+,31-/m0/s1
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 1.94 -50.6n/an/an/an/an/a4.730



University of Massachusetts Medical School



Assay Description
HIV-1 protease inhibitor activities were determined by the fluorescence resonance energy transfer (FRET) method. The energy transfer donor (EDANS) an...

J Med Chem 49: 7342-56 (2006)


Article DOI: 10.1021/jm060666p
BindingDB Entry DOI: 10.7270/Q25T3HQ6
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dimer of Gag-Pol polyprotein [491-589,Q496K]


(Human immunodeficiency virus type 1)		BDBM12901
PNG
((5S)-3-(3-Acetylphenyl)-N-[(1S,2R)-1-benzyl-2-hydr...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1cccc(c1)C(C)=O)S(=O)(=O)c1ccc(OC(F)(F)F)cc1 |r|
Show InChI InChI=1S/C33H36F3N3O8S/c1-21(2)18-38(48(44,45)27-14-12-26(13-15-27)47-33(34,35)36)19-29(41)28(16-23-8-5-4-6-9-23)37-31(42)30-20-39(32(43)46-30)25-11-7-10-24(17-25)22(3)40/h4-15,17,21,28-30,41H,16,18-20H2,1-3H3,(H,37,42)/t28-,29+,30-/m0/s1
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 2n/an/an/an/an/an/an/an/a



University of Massachusetts Medical School



Assay Description
HIV-1 protease inhibitor activities were determined by the fluorescence resonance energy transfer (FRET) method. The energy transfer donor (EDANS) an...

J Med Chem 49: 7342-56 (2006)


Article DOI: 10.1021/jm060666p
BindingDB Entry DOI: 10.7270/Q25T3HQ6
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [491-589,Q498K,L501I,G539V,I545V,V555I,V573A]


(Human immunodeficiency virus type 1)		BDBM12881
PNG
((5S)-N-[(1S,2R)-3-[[(4-Aminophenyl)sulfonyl](isobu...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C30H36N4O6S/c1-21(2)18-33(41(38,39)25-15-13-23(31)14-16-25)19-27(35)26(17-22-9-5-3-6-10-22)32-29(36)28-20-34(30(37)40-28)24-11-7-4-8-12-24/h3-16,21,26-28,35H,17-20,31H2,1-2H3,(H,32,36)/t26-,27+,28-/m0/s1
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 2.08n/an/an/an/an/an/an/an/a



University of Massachusetts Medical School



Assay Description
HIV-1 protease inhibitor activities were determined by the fluorescence resonance energy transfer (FRET) method. The energy transfer donor (EDANS) an...

J Med Chem 49: 7342-56 (2006)


Article DOI: 10.1021/jm060666p
BindingDB Entry DOI: 10.7270/Q25T3HQ6
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [491-589,Q498K,L501I,V555I,A562V,G564S,I575V,L581M]


(Human immunodeficiency virus type 1)		BDBM12877
PNG
((5S)-3-(3-Acetylphenyl)-N-[(1S,2R)-1-benzyl-2-hydr...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1cccc(c1)C(C)=O |r|
Show InChI InChI=1S/C33H39N3O8S/c1-22(2)19-35(45(41,42)28-15-13-27(43-4)14-16-28)20-30(38)29(17-24-9-6-5-7-10-24)34-32(39)31-21-36(33(40)44-31)26-12-8-11-25(18-26)23(3)37/h5-16,18,22,29-31,38H,17,19-21H2,1-4H3,(H,34,39)/t29-,30+,31-/m0/s1
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 3.36 -49.2n/an/an/an/an/a4.730



University of Massachusetts Medical School



Assay Description
HIV-1 protease inhibitor activities were determined by the fluorescence resonance energy transfer (FRET) method. The energy transfer donor (EDANS) an...

J Med Chem 49: 7342-56 (2006)


Article DOI: 10.1021/jm060666p
BindingDB Entry DOI: 10.7270/Q25T3HQ6
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dimer of Gag-Pol polyprotein [491-589,Q498K,L501I,V555I,A562V,G564S,I575V,L581M]


(Human immunodeficiency virus type 1)		BDBM12883
PNG
((5S)-3-(3-Acetylphenyl)-N-[(1S,2R)-3-[[(benzo[1,3]...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1cccc(c1)C(C)=O)S(=O)(=O)c1ccc2OCOc2c1 |r|
Show InChI InChI=1S/C33H37N3O9S/c1-21(2)17-35(46(41,42)26-12-13-29-30(16-26)44-20-43-29)18-28(38)27(14-23-8-5-4-6-9-23)34-32(39)31-19-36(33(40)45-31)25-11-7-10-24(15-25)22(3)37/h4-13,15-16,21,27-28,31,38H,14,17-20H2,1-3H3,(H,34,39)/t27-,28+,31-/m0/s1
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 3.51n/an/an/an/an/an/an/an/a



University of Massachusetts Medical School



Assay Description
HIV-1 protease inhibitor activities were determined by the fluorescence resonance energy transfer (FRET) method. The energy transfer donor (EDANS) an...

J Med Chem 49: 7342-56 (2006)


Article DOI: 10.1021/jm060666p
BindingDB Entry DOI: 10.7270/Q25T3HQ6
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [491-589,Q498K,L501I,G539V,I545V,V555I,V573A]


(Human immunodeficiency virus type 1)		BDBM12875
PNG
((5S)-3-(3-fluorophenyl)-N-[(2S,3R)-3-hydroxy-4-[(4...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1cccc(F)c1 |r|
Show InChI InChI=1S/C31H36FN3O7S/c1-21(2)18-34(43(39,40)26-14-12-25(41-3)13-15-26)19-28(36)27(16-22-8-5-4-6-9-22)33-30(37)29-20-35(31(38)42-29)24-11-7-10-23(32)17-24/h4-15,17,21,27-29,36H,16,18-20H2,1-3H3,(H,33,37)/t27-,28+,29-/m0/s1
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 3.56 -49.0n/an/an/an/an/a4.730



University of Massachusetts Medical School



Assay Description
HIV-1 protease inhibitor activities were determined by the fluorescence resonance energy transfer (FRET) method. The energy transfer donor (EDANS) an...

J Med Chem 49: 7342-56 (2006)


Article DOI: 10.1021/jm060666p
BindingDB Entry DOI: 10.7270/Q25T3HQ6
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [491-589,Q496K]


(Human immunodeficiency virus type 1)		BDBM12902
PNG
((5S)-N-[(1S,2R)-1-Benzyl-2-hydroxy-3-[isobutyl[(3-...)
Show SMILES COc1cccc(c1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1ccccc1 |r|
Show InChI InChI=1S/C31H37N3O7S/c1-22(2)19-33(42(38,39)26-16-10-15-25(18-26)40-3)20-28(35)27(17-23-11-6-4-7-12-23)32-30(36)29-21-34(31(37)41-29)24-13-8-5-9-14-24/h4-16,18,22,27-29,35H,17,19-21H2,1-3H3,(H,32,36)/t27-,28+,29-/m0/s1
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 3.80n/an/an/an/an/an/an/an/a



University of Massachusetts Medical School



Assay Description
HIV-1 protease inhibitor activities were determined by the fluorescence resonance energy transfer (FRET) method. The energy transfer donor (EDANS) an...

J Med Chem 49: 7342-56 (2006)


Article DOI: 10.1021/jm060666p
BindingDB Entry DOI: 10.7270/Q25T3HQ6
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [491-589,Q498K,L501I,G539V,I545V,V555I,V573A]


(Human immunodeficiency virus type 1)		BDBM12882
PNG
((5S)-N-[(1S,2R)-3-[[(4-Aminophenyl)sulfonyl](isobu...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1cccc(c1)C(F)(F)F)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C31H35F3N4O6S/c1-20(2)17-37(45(42,43)25-13-11-23(35)12-14-25)18-27(39)26(15-21-7-4-3-5-8-21)36-29(40)28-19-38(30(41)44-28)24-10-6-9-22(16-24)31(32,33)34/h3-14,16,20,26-28,39H,15,17-19,35H2,1-2H3,(H,36,40)/t26-,27+,28-/m0/s1
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 4.42n/an/an/an/an/an/an/an/a



University of Massachusetts Medical School



Assay Description
HIV-1 protease inhibitor activities were determined by the fluorescence resonance energy transfer (FRET) method. The energy transfer donor (EDANS) an...

J Med Chem 49: 7342-56 (2006)


Article DOI: 10.1021/jm060666p
BindingDB Entry DOI: 10.7270/Q25T3HQ6
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [491-589,Q498K,L501I,V555I,A562V,G564S,I575V,L581M]


(Human immunodeficiency virus type 1)		BDBM12875
PNG
((5S)-3-(3-fluorophenyl)-N-[(2S,3R)-3-hydroxy-4-[(4...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1cccc(F)c1 |r|
Show InChI InChI=1S/C31H36FN3O7S/c1-21(2)18-34(43(39,40)26-14-12-25(41-3)13-15-26)19-28(36)27(16-22-8-5-4-6-9-22)33-30(37)29-20-35(31(38)42-29)24-11-7-10-23(32)17-24/h4-15,17,21,27-29,36H,16,18-20H2,1-3H3,(H,33,37)/t27-,28+,29-/m0/s1
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 4.94 -48.2n/an/an/an/an/a4.730



University of Massachusetts Medical School



Assay Description
HIV-1 protease inhibitor activities were determined by the fluorescence resonance energy transfer (FRET) method. The energy transfer donor (EDANS) an...

J Med Chem 49: 7342-56 (2006)


Article DOI: 10.1021/jm060666p
BindingDB Entry DOI: 10.7270/Q25T3HQ6
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [491-589,Q498K,L501I,G539V,I545V,V555I,V573A]


(Human immunodeficiency virus type 1)		BDBM578
PNG
((2S)-N-[(2S,4S,5S)-5-[2-(2,6-dimethylphenoxy)aceta...)
Show SMILES CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)COc1c(C)cccc1C)Cc1ccccc1 |r|
Show InChI InChI=1S/C37H48N4O5/c1-25(2)34(41-20-12-19-38-37(41)45)36(44)39-30(21-28-15-7-5-8-16-28)23-32(42)31(22-29-17-9-6-10-18-29)40-33(43)24-46-35-26(3)13-11-14-27(35)4/h5-11,13-18,25,30-32,34,42H,12,19-24H2,1-4H3,(H,38,45)(H,39,44)(H,40,43)/t30-,31-,32-,34-/m0/s1
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 6.10n/an/an/an/an/an/an/an/a



University of Massachusetts Medical School



Assay Description
HIV-1 protease inhibitor activities were determined by the fluorescence resonance energy transfer (FRET) method. The energy transfer donor (EDANS) an...

J Med Chem 49: 7342-56 (2006)


Article DOI: 10.1021/jm060666p
BindingDB Entry DOI: 10.7270/Q25T3HQ6
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dimer of Gag-Pol polyprotein [491-589,Q498K,L501I,V555I,A562V,G564S,I575V,L581M]


(Human immunodeficiency virus type 1)		BDBM12876
PNG
((5S)-3-(3,4-difluorophenyl)-N-[(2S,3R)-3-hydroxy-4...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1ccc(F)c(F)c1 |r|
Show InChI InChI=1S/C31H35F2N3O7S/c1-20(2)17-35(44(40,41)24-12-10-23(42-3)11-13-24)18-28(37)27(15-21-7-5-4-6-8-21)34-30(38)29-19-36(31(39)43-29)22-9-14-25(32)26(33)16-22/h4-14,16,20,27-29,37H,15,17-19H2,1-3H3,(H,34,38)/t27-,28+,29-/m0/s1
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 8.69 -46.8n/an/an/an/an/a4.730



University of Massachusetts Medical School



Assay Description
HIV-1 protease inhibitor activities were determined by the fluorescence resonance energy transfer (FRET) method. The energy transfer donor (EDANS) an...

J Med Chem 49: 7342-56 (2006)


Article DOI: 10.1021/jm060666p
BindingDB Entry DOI: 10.7270/Q25T3HQ6
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [491-589,Q496K]


(Human immunodeficiency virus type 1)		BDBM12900
PNG
((5S)-N-[(1S,2R)-1-Benzyl-2-hydroxy-3-[isobutyl[[(4...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1cccc(c1)C(F)(F)F)S(=O)(=O)c1ccc(OC(F)(F)F)cc1 |r|
Show InChI InChI=1S/C32H33F6N3O7S/c1-20(2)17-40(49(45,46)25-13-11-24(12-14-25)48-32(36,37)38)18-27(42)26(15-21-7-4-3-5-8-21)39-29(43)28-19-41(30(44)47-28)23-10-6-9-22(16-23)31(33,34)35/h3-14,16,20,26-28,42H,15,17-19H2,1-2H3,(H,39,43)/t26-,27+,28-/m0/s1
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 10n/an/an/an/an/an/an/an/a



University of Massachusetts Medical School



Assay Description
HIV-1 protease inhibitor activities were determined by the fluorescence resonance energy transfer (FRET) method. The energy transfer donor (EDANS) an...

J Med Chem 49: 7342-56 (2006)


Article DOI: 10.1021/jm060666p
BindingDB Entry DOI: 10.7270/Q25T3HQ6
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [491-589,Q498K,L501I,V555I,A562V,G564S,I575V,L581M]


(Human immunodeficiency virus type 1)		BDBM12881
PNG
((5S)-N-[(1S,2R)-3-[[(4-Aminophenyl)sulfonyl](isobu...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C30H36N4O6S/c1-21(2)18-33(41(38,39)25-15-13-23(31)14-16-25)19-27(35)26(17-22-9-5-3-6-10-22)32-29(36)28-20-34(30(37)40-28)24-11-7-4-8-12-24/h3-16,21,26-28,35H,17-20,31H2,1-2H3,(H,32,36)/t26-,27+,28-/m0/s1
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 10.3n/an/an/an/an/an/an/an/a



University of Massachusetts Medical School



Assay Description
HIV-1 protease inhibitor activities were determined by the fluorescence resonance energy transfer (FRET) method. The energy transfer donor (EDANS) an...

J Med Chem 49: 7342-56 (2006)


Article DOI: 10.1021/jm060666p
BindingDB Entry DOI: 10.7270/Q25T3HQ6
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [491-589,Q496K]


(Human immunodeficiency virus type 1)		BDBM12879
PNG
((5R)-N-[(1S,2R)-1-Benzyl-2-hydroxy-3-[isobutyl[(4-...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CN(C(=O)O1)c1ccccc1 |r|
Show InChI InChI=1S/C31H37N3O7S/c1-22(2)19-33(42(38,39)26-16-14-25(40-3)15-17-26)20-28(35)27(18-23-10-6-4-7-11-23)32-30(36)29-21-34(31(37)41-29)24-12-8-5-9-13-24/h4-17,22,27-29,35H,18-21H2,1-3H3,(H,32,36)/t27-,28+,29+/m0/s1
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 10.7 -46.3n/an/an/an/an/a4.730



University of Massachusetts Medical School



Assay Description
HIV-1 protease inhibitor activities were determined by the fluorescence resonance energy transfer (FRET) method. The energy transfer donor (EDANS) an...

J Med Chem 49: 7342-56 (2006)


Article DOI: 10.1021/jm060666p
BindingDB Entry DOI: 10.7270/Q25T3HQ6
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [491-589,Q498K,L501I,V555I,A562V,G564S,I575V,L581M]


(Human immunodeficiency virus type 1)		BDBM12882
PNG
((5S)-N-[(1S,2R)-3-[[(4-Aminophenyl)sulfonyl](isobu...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1cccc(c1)C(F)(F)F)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C31H35F3N4O6S/c1-20(2)17-37(45(42,43)25-13-11-23(35)12-14-25)18-27(39)26(15-21-7-4-3-5-8-21)36-29(40)28-19-38(30(41)44-28)24-10-6-9-22(16-24)31(32,33)34/h3-14,16,20,26-28,39H,15,17-19,35H2,1-2H3,(H,36,40)/t26-,27+,28-/m0/s1
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 12.3n/an/an/an/an/an/an/an/a



University of Massachusetts Medical School



Assay Description
HIV-1 protease inhibitor activities were determined by the fluorescence resonance energy transfer (FRET) method. The energy transfer donor (EDANS) an...

J Med Chem 49: 7342-56 (2006)


Article DOI: 10.1021/jm060666p
BindingDB Entry DOI: 10.7270/Q25T3HQ6
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [491-589,Q496K]


(Human immunodeficiency virus type 1)		BDBM12909
PNG
((5S)-3-(4-acetylphenyl)-N-[(2S,3R)-3-hydroxy-4-[(3...)
Show SMILES COc1cccc(c1)S(=O)(=O)N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1ccc(cc1)C(C)=O)Cc1cccs1 |r|
Show InChI InChI=1S/C34H35N3O8S2/c1-23(38)25-13-15-26(16-14-25)37-22-32(45-34(37)41)33(40)35-30(18-24-8-4-3-5-9-24)31(39)21-36(20-28-11-7-17-46-28)47(42,43)29-12-6-10-27(19-29)44-2/h3-17,19,30-32,39H,18,20-22H2,1-2H3,(H,35,40)/t30-,31+,32-/m0/s1
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 29.5n/an/an/an/an/an/an/an/a



University of Massachusetts Medical School



Assay Description
HIV-1 protease inhibitor activities were determined by the fluorescence resonance energy transfer (FRET) method. The energy transfer donor (EDANS) an...

J Med Chem 49: 7342-56 (2006)


Article DOI: 10.1021/jm060666p
BindingDB Entry DOI: 10.7270/Q25T3HQ6
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [491-589,Q496K]


(Human immunodeficiency virus type 1)		BDBM12880
PNG
((5R)-N-[(1S,2R)-3-[[(4-Aminophenyl)sulfonyl](isobu...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CN(C(=O)O1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C30H36N4O6S/c1-21(2)18-33(41(38,39)25-15-13-23(31)14-16-25)19-27(35)26(17-22-9-5-3-6-10-22)32-29(36)28-20-34(30(37)40-28)24-11-7-4-8-12-24/h3-16,21,26-28,35H,17-20,31H2,1-2H3,(H,32,36)/t26-,27+,28+/m0/s1
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 37.4 -43.1n/an/an/an/an/a4.730



University of Massachusetts Medical School



Assay Description
HIV-1 protease inhibitor activities were determined by the fluorescence resonance energy transfer (FRET) method. The energy transfer donor (EDANS) an...

J Med Chem 49: 7342-56 (2006)


Article DOI: 10.1021/jm060666p
BindingDB Entry DOI: 10.7270/Q25T3HQ6
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [491-589,Q496K]


(Human immunodeficiency virus type 1)		BDBM12913
PNG
((5S)-N-[(1S,2R)-1-Benzyl-2-hydroxy-3-[[(3-methoxyp...)
Show SMILES COc1cccc(c1)S(=O)(=O)N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1ccccc1)C[C@H]1CCCO1 |r|
Show InChI InChI=1S/C32H37N3O8S/c1-41-25-14-8-16-27(19-25)44(39,40)34(20-26-15-9-17-42-26)21-29(36)28(18-23-10-4-2-5-11-23)33-31(37)30-22-35(32(38)43-30)24-12-6-3-7-13-24/h2-8,10-14,16,19,26,28-30,36H,9,15,17-18,20-22H2,1H3,(H,33,37)/t26-,28+,29-,30+/m1/s1
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 42n/an/an/an/an/an/an/an/a



University of Massachusetts Medical School



Assay Description
HIV-1 protease inhibitor activities were determined by the fluorescence resonance energy transfer (FRET) method. The energy transfer donor (EDANS) an...

J Med Chem 49: 7342-56 (2006)


Article DOI: 10.1021/jm060666p
BindingDB Entry DOI: 10.7270/Q25T3HQ6
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [491-589,Q496K]


(Human immunodeficiency virus type 1)		BDBM12914
PNG
((5S)-3-(3-fluorophenyl)-N-[(2S,3R)-3-hydroxy-4-[(3...)
Show SMILES COc1cccc(c1)S(=O)(=O)N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1cccc(F)c1)C[C@H]1CCCO1 |r|
Show InChI InChI=1S/C32H36FN3O8S/c1-42-25-12-6-14-27(18-25)45(40,41)35(19-26-13-7-15-43-26)20-29(37)28(16-22-8-3-2-4-9-22)34-31(38)30-21-36(32(39)44-30)24-11-5-10-23(33)17-24/h2-6,8-12,14,17-18,26,28-30,37H,7,13,15-16,19-21H2,1H3,(H,34,38)/t26-,28+,29-,30+/m1/s1
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 150n/an/an/an/an/an/an/an/a



University of Massachusetts Medical School



Assay Description
HIV-1 protease inhibitor activities were determined by the fluorescence resonance energy transfer (FRET) method. The energy transfer donor (EDANS) an...

J Med Chem 49: 7342-56 (2006)


Article DOI: 10.1021/jm060666p
BindingDB Entry DOI: 10.7270/Q25T3HQ6
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [491-589,Q496K]


(Human immunodeficiency virus type 1)		BDBM12911
PNG
((5S)-3-(3-fluorophenyl)-N-[(2S,3R)-3-hydroxy-1-phe...)
Show SMILES O[C@H](CN(Cc1cccs1)S(=O)(=O)c1cc(F)c(F)cc1F)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1cccc(F)c1 |r|
Show InChI InChI=1S/C31H27F4N3O6S2/c32-20-8-4-9-21(13-20)38-18-28(44-31(38)41)30(40)36-26(12-19-6-2-1-3-7-19)27(39)17-37(16-22-10-5-11-45-22)46(42,43)29-15-24(34)23(33)14-25(29)35/h1-11,13-15,26-28,39H,12,16-18H2,(H,36,40)/t26-,27+,28-/m0/s1
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 160n/an/an/an/an/an/an/an/a



University of Massachusetts Medical School



Assay Description
HIV-1 protease inhibitor activities were determined by the fluorescence resonance energy transfer (FRET) method. The energy transfer donor (EDANS) an...

J Med Chem 49: 7342-56 (2006)


Article DOI: 10.1021/jm060666p
BindingDB Entry DOI: 10.7270/Q25T3HQ6
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [491-589,Q496K]


(Human immunodeficiency virus type 1)		BDBM12912
PNG
((5S)-3-(4-acetylphenyl)-N-[(2S,3R)-3-hydroxy-1-phe...)
Show SMILES CC(=O)c1ccc(cc1)N1C[C@H](OC1=O)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(Cc1cccs1)S(=O)(=O)c1cc(F)c(F)cc1F |r|
Show InChI InChI=1S/C33H30F3N3O7S2/c1-20(40)22-9-11-23(12-10-22)39-19-30(46-33(39)43)32(42)37-28(14-21-6-3-2-4-7-21)29(41)18-38(17-24-8-5-13-47-24)48(44,45)31-16-26(35)25(34)15-27(31)36/h2-13,15-16,28-30,41H,14,17-19H2,1H3,(H,37,42)/t28-,29+,30-/m0/s1
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 168n/an/an/an/an/an/an/an/a



University of Massachusetts Medical School



Assay Description
HIV-1 protease inhibitor activities were determined by the fluorescence resonance energy transfer (FRET) method. The energy transfer donor (EDANS) an...

J Med Chem 49: 7342-56 (2006)


Article DOI: 10.1021/jm060666p
BindingDB Entry DOI: 10.7270/Q25T3HQ6
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [491-589,Q496K]


(Human immunodeficiency virus type 1)		BDBM12910
PNG
((5S)-N-[(1S,2R)-1-Benzyl-2-hydroxy-3-[(2-thiopheny...)
Show SMILES O[C@H](CN(Cc1cccs1)S(=O)(=O)c1cc(F)c(F)cc1F)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1ccccc1 |r|
Show InChI InChI=1S/C31H28F3N3O6S2/c32-23-15-25(34)29(16-24(23)33)45(41,42)36(17-22-12-7-13-44-22)18-27(38)26(14-20-8-3-1-4-9-20)35-30(39)28-19-37(31(40)43-28)21-10-5-2-6-11-21/h1-13,15-16,26-28,38H,14,17-19H2,(H,35,39)/t26-,27+,28-/m0/s1
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 170n/an/an/an/an/an/an/an/a



University of Massachusetts Medical School



Assay Description
HIV-1 protease inhibitor activities were determined by the fluorescence resonance energy transfer (FRET) method. The energy transfer donor (EDANS) an...

J Med Chem 49: 7342-56 (2006)


Article DOI: 10.1021/jm060666p
BindingDB Entry DOI: 10.7270/Q25T3HQ6
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [491-589,Q496K]


(Human immunodeficiency virus type 1)		BDBM12908
PNG
((5S)-3-(3-fluorophenyl)-N-[(2S,3R)-3-hydroxy-4-[(3...)
Show SMILES COc1cccc(c1)S(=O)(=O)N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1cccc(F)c1)Cc1cccs1 |r|
Show InChI InChI=1S/C32H32FN3O7S2/c1-42-25-12-6-14-27(18-25)45(40,41)35(19-26-13-7-15-44-26)20-29(37)28(16-22-8-3-2-4-9-22)34-31(38)30-21-36(32(39)43-30)24-11-5-10-23(33)17-24/h2-15,17-18,28-30,37H,16,19-21H2,1H3,(H,34,38)/t28-,29+,30-/m0/s1
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 189n/an/an/an/an/an/an/an/a



University of Massachusetts Medical School



Assay Description
HIV-1 protease inhibitor activities were determined by the fluorescence resonance energy transfer (FRET) method. The energy transfer donor (EDANS) an...

J Med Chem 49: 7342-56 (2006)


Article DOI: 10.1021/jm060666p
BindingDB Entry DOI: 10.7270/Q25T3HQ6
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [491-589,Q496K]


(Human immunodeficiency virus type 1)		BDBM12907
PNG
((5S)-N-[(1S,2R)-1-Benzyl-2-hydroxy-3-[[(3-methoxyp...)
Show SMILES COc1cccc(c1)S(=O)(=O)N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1ccccc1)Cc1cccs1 |r|
Show InChI InChI=1S/C32H33N3O7S2/c1-41-25-14-8-16-27(19-25)44(39,40)34(20-26-15-9-17-43-26)21-29(36)28(18-23-10-4-2-5-11-23)33-31(37)30-22-35(32(38)42-30)24-12-6-3-7-13-24/h2-17,19,28-30,36H,18,20-22H2,1H3,(H,33,37)/t28-,29+,30-/m0/s1
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 239n/an/an/an/an/an/an/an/a



University of Massachusetts Medical School



Assay Description
HIV-1 protease inhibitor activities were determined by the fluorescence resonance energy transfer (FRET) method. The energy transfer donor (EDANS) an...

J Med Chem 49: 7342-56 (2006)


Article DOI: 10.1021/jm060666p
BindingDB Entry DOI: 10.7270/Q25T3HQ6
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%