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PDB code 2I0D

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 4 hits Enzyme Inhibition Constant Data   
Target
(Institution)
LigandTarget
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
HIV-1 Protease

  (99/99 = 100%)
(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=1/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-/s2
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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...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease Mutant M2 (D30N, L63P, N88D)

  (97/99 = 98%)
(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=1/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-/s2
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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...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease Mutant M1 (L10I, G48V, I54V, L63P, V82A)

  (95/99 = 96%)
(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=1/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-/s2
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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...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease Mutant M3 (L10I, L63P, A71V, G73S, I84V, L90M)

  (94/99 = 95%)
(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=1/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-/s2
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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...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Similar Ligands in BindingDB*

Found 40 hits Enzyme Inhibition Constant Data.   
Target
(Institution)
LigandTarget
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
HIV-1 Protease

  (99/99 = 100%)
(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=1/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-/s2
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0.00600 -65.1n/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...


Citation and Details
More data for this
Ligand-Target Pair
HIV-1 Protease

  (99/99 = 100%)
(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=1/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-/s2
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0.00600 -65.1n/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...


Citation and Details
More data for this
Ligand-Target Pair
HIV-1 Protease

  (99/99 = 100%)
(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=1/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-/s2
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0.0160 -62.7n/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...


Citation and Details
More data for this
Ligand-Target Pair
HIV-1 Protease

  (99/99 = 100%)
(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=1/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-/s2
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0.0320 -60.9n/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...


Citation and Details
More data for this
Ligand-Target Pair
HIV-1 Protease

  (99/99 = 100%)
(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=1/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-/s2
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0.0420 -60.2n/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...


Citation and Details
More data for this
Ligand-Target Pair
HIV-1 Protease

  (99/99 = 100%)
(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=1/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-/s2
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0.0450 -60.0n/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...


Citation and Details
More data for this
Ligand-Target Pair
HIV-1 Protease

  (99/99 = 100%)
(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=1/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-/s2
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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...


Citation and Details
More data for this
Ligand-Target Pair
HIV-1 Protease

  (99/99 = 100%)
(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=1/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-/s2
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0.0700 -58.9n/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...


Citation and Details
More data for this
Ligand-Target Pair
HIV-1 Protease

  (99/99 = 100%)
(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=1/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-/s2
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0.0720 -58.9n/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...


Citation and Details
More data for this
Ligand-Target Pair
HIV-1 Protease

  (99/99 = 100%)
(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=1/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-/s2
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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...


Citation and Details
More data for this
Ligand-Target Pair
HIV-1 Protease Mutant M2 (D30N, L63P, N88D)

  (97/99 = 98%)
(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=1/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-/s2
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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...


Citation and Details
More data for this
Ligand-Target Pair
HIV-1 Protease

  (99/99 = 100%)
(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=1/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-/s2
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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...


Citation and Details
More data for this
Ligand-Target Pair
HIV-1 Protease

  (99/99 = 100%)
(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=1/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-/s2
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0.100 -58.0n/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...


Citation and Details
More data for this
Ligand-Target Pair
HIV-1 Protease

  (99/99 = 100%)
(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=1/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-/s2
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0.133 -57.3n/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...


Citation and Details
More data for this
Ligand-Target Pair
HIV-1 Protease Mutant M2 (D30N, L63P, N88D)

  (97/99 = 98%)
(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=1/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-/s2
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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...


Citation and Details
More data for this
Ligand-Target Pair
HIV-1 Protease

  (99/99 = 100%)
(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=1/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-/s2
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0.184 -56.5n/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...


Citation and Details
More data for this
Ligand-Target Pair
HIV-1 Protease Mutant M2 (D30N, L63P, N88D)

  (97/99 = 98%)
(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=1/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-/s2
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0.235 -55.9n/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...


Citation and Details
More data for this
Ligand-Target Pair
HIV-1 Protease

  (99/99 = 100%)
(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=1/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-/s2
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0.257 -55.7n/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...


Citation and Details
More data for this
Ligand-Target Pair
HIV-1 Protease

  (99/99 = 100%)
(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=1/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-/s2
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0.343 -54.9n/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...


Citation and Details
More data for this
Ligand-Target Pair
HIV-1 Protease Mutant M2 (D30N, L63P, N88D)

  (97/99 = 98%)
(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=1/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-/s2
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0.360 -54.8n/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...


Citation and Details
More data for this
Ligand-Target Pair
HIV-1 Protease

  (99/99 = 100%)
(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=1/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-/s2
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0.530 -53.8n/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...


Citation and Details
More data for this
Ligand-Target Pair
HIV-1 Protease

  (99/99 = 100%)
(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=1/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-/s2
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0.580 -53.6n/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...


Citation and Details
More data for this
Ligand-Target Pair
HIV-1 Protease Mutant M1 (L10I, G48V, I54V, L63P, V82A)

  (95/99 = 96%)
(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=1/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-/s2
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0.720 -53.1n/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...


Citation and Details
More data for this
Ligand-Target Pair
HIV-1 Protease

  (99/99 = 100%)
(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=1/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-/s2
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0.800 -52.8n/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...


Citation and Details
More data for this
Ligand-Target Pair
HIV-1 Protease

  (99/99 = 100%)
(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=1/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-/s2
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0.840 -52.7n/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...


Citation and Details
More data for this
Ligand-Target Pair
HIV-1 Protease Mutant M2 (D30N, L63P, N88D)

  (97/99 = 98%)
(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=1/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-/s2
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0.920 -52.4n/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...


Citation and Details
More data for this
Ligand-Target Pair
HIV-1 Protease Mutant M1 (L10I, G48V, I54V, L63P, V82A)

  (95/99 = 96%)
(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=1/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-/s2
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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...


Citation and Details
More data for this
Ligand-Target Pair
HIV-1 Protease

  (99/99 = 100%)
(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=1/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-/s2
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2 -50.5n/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...


Citation and Details
More data for this
Ligand-Target Pair
HIV-1 Protease Mutant M1 (L10I, G48V, I54V, L63P, V82A)

  (95/99 = 96%)
(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=1/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-/s2
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2.08 -50.4n/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...


Citation and Details
More data for this
Ligand-Target Pair
HIV-1 Protease Mutant M3 (L10I, L63P, A71V, G73S, I84V, L90M)

  (94/99 = 95%)
(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=1/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-/s2
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3.51 -49.1n/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...


Citation and Details
More data for this
Ligand-Target Pair
HIV-1 Protease Mutant M1 (L10I, G48V, I54V, L63P, V82A)

  (95/99 = 96%)
(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=1/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-/s2
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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...


Citation and Details
More data for this
Ligand-Target Pair
HIV-1 Protease

  (99/99 = 100%)
(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=1/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-/s2
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3.80 -48.9n/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...


Citation and Details
More data for this
Ligand-Target Pair
HIV-1 Protease Mutant M1 (L10I, G48V, I54V, L63P, V82A)

  (95/99 = 96%)
(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=1/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-/s2
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4.42 -48.5n/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...


Citation and Details
More data for this
Ligand-Target Pair
HIV-1 Protease Mutant M3 (L10I, L63P, A71V, G73S, I84V, L90M)

  (94/99 = 95%)
(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=1/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-/s2
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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...


Citation and Details
More data for this
Ligand-Target Pair
HIV-1 Protease Mutant M3 (L10I, L63P, A71V, G73S, I84V, L90M)

  (94/99 = 95%)
(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=1/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-/s2
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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...


Citation and Details
More data for this
Ligand-Target Pair
HIV-1 Protease

  (99/99 = 100%)
(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=1/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-/s2
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10 -46.4n/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...


Citation and Details
More data for this
Ligand-Target Pair
HIV-1 Protease Mutant M3 (L10I, L63P, A71V, G73S, I84V, L90M)

  (94/99 = 95%)
(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=1/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-/s2
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10.3 -46.4n/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...


Citation and Details
More data for this
Ligand-Target Pair
HIV-1 Protease

  (99/99 = 100%)
(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=1/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+/s2
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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...


Citation and Details
More data for this
Ligand-Target Pair
HIV-1 Protease Mutant M3 (L10I, L63P, A71V, G73S, I84V, L90M)

  (94/99 = 95%)
(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=1/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-/s2
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12.3 -45.9n/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...


Citation and Details
More data for this
Ligand-Target Pair
HIV-1 Protease

  (99/99 = 100%)
(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=1/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+/s2
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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...


Citation and Details
More data for this
Ligand-Target Pair

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output