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30 similar compounds to monomer 12877

Compile data set for download or QSAR
Wt: 637.7
BDBM12878
Wt: 595.7
BDBM12879
Wt: 580.6
BDBM12880
Wt: 580.6
BDBM12881
Wt: 648.6
BDBM12882
Wt: 651.7
BDBM12883
Wt: 595.7
BDBM12884
Wt: 663.7
BDBM12885
Wt: 625.7
BDBM12886
Wt: 622.7
BDBM12889
Wt: 622.7
BDBM12890
Wt: 627.6
BDBM12891
Wt: 645.6
BDBM12892
Wt: 677.6
BDBM12893
Wt: 651.7
BDBM12894
Displayed 1 to 15 (of 30 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 54 hits for monomerid = 12878,12879,12880,12881,12882,12883,12884,12885,12886,12889,12890,12891,12892,12893,12894   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
HIV-1 protease


(Human immunodeficiency virus)
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
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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0.00398n/an/an/an/an/an/an/an/a



UMBI

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease Q7K mutant by FRET method


J Med Chem 52: 737-54 (2009)


Article DOI: 10.1021/jm8009525
BindingDB Entry DOI: 10.7270/Q2PN98FX
More data for this
Ligand-Target Pair
HIV-1 protease


(Human immunodeficiency virus)
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
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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0.00400n/an/an/an/an/an/an/an/a



UMBI

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease Q7K mutant by FRET method


J Med Chem 52: 737-54 (2009)


Article DOI: 10.1021/jm8009525
BindingDB Entry DOI: 10.7270/Q2PN98FX
More data for this
Ligand-Target Pair
HIV-1 Protease


(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
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 -15.8n/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)
HIV-1 protease


(Human immunodeficiency virus)
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
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



UMBI

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease Q7K mutant by FRET method


J Med Chem 52: 737-54 (2009)


Article DOI: 10.1021/jm8009525
BindingDB Entry DOI: 10.7270/Q2PN98FX
More data for this
Ligand-Target Pair
HIV-1 Protease


(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
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
HIV-1 protease


(Human immunodeficiency virus)
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
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



UMBI

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease Q7K mutant by FRET method


J Med Chem 52: 737-54 (2009)


Article DOI: 10.1021/jm8009525
BindingDB Entry DOI: 10.7270/Q2PN98FX
More data for this
Ligand-Target Pair
HIV-1 Protease


(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
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
HIV-1 protease


(Human immunodeficiency virus)
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
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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0.00603n/an/an/an/an/an/an/an/a



UMBI

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease Q7K mutant by FRET method


J Med Chem 52: 737-54 (2009)


Article DOI: 10.1021/jm8009525
BindingDB Entry DOI: 10.7270/Q2PN98FX
More data for this
Ligand-Target Pair
HIV-1 protease


(Human immunodeficiency virus)
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
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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0.00603n/an/an/an/an/an/an/an/a



UMBI

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease Q7K mutant by FRET method


J Med Chem 52: 737-54 (2009)


Article DOI: 10.1021/jm8009525
BindingDB Entry DOI: 10.7270/Q2PN98FX
More data for this
Ligand-Target Pair
HIV-1 protease


(Human immunodeficiency virus)
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
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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0.0158n/an/an/an/an/an/an/an/a



UMBI

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease Q7K mutant by FRET method


J Med Chem 52: 737-54 (2009)


Article DOI: 10.1021/jm8009525
BindingDB Entry DOI: 10.7270/Q2PN98FX
More data for this
Ligand-Target Pair
HIV-1 protease


(Human immunodeficiency virus)
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
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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0.0158n/an/an/an/an/an/an/an/a



UMBI

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease Q7K mutant by FRET method


J Med Chem 52: 737-54 (2009)


Article DOI: 10.1021/jm8009525
BindingDB Entry DOI: 10.7270/Q2PN98FX
More data for this
Ligand-Target Pair
HIV-1 protease


(Human immunodeficiency virus)
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
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



UMBI

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease Q7K mutant by FRET method


J Med Chem 52: 737-54 (2009)


Article DOI: 10.1021/jm8009525
BindingDB Entry DOI: 10.7270/Q2PN98FX
More data for this
Ligand-Target Pair
HIV-1 protease


(Human immunodeficiency virus)
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
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



UMBI

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease Q7K mutant by FRET method


J Med Chem 52: 737-54 (2009)


Article DOI: 10.1021/jm8009525
BindingDB Entry DOI: 10.7270/Q2PN98FX
More data for this
Ligand-Target Pair
HIV-1 Protease


(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
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
HIV-1 Protease


(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
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
HIV-1 protease


(Human immunodeficiency virus)
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
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



UMBI

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease Q7K mutant by FRET method


J Med Chem 52: 737-54 (2009)


Article DOI: 10.1021/jm8009525
BindingDB Entry DOI: 10.7270/Q2PN98FX
More data for this
Ligand-Target Pair
HIV-1 Protease


(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
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
HIV-1 protease


(Human immunodeficiency virus)
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
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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0.0324n/an/an/an/an/an/an/an/a



UMBI

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease Q7K mutant by FRET method


J Med Chem 52: 737-54 (2009)


Article DOI: 10.1021/jm8009525
BindingDB Entry DOI: 10.7270/Q2PN98FX
More data for this
Ligand-Target Pair
HIV-1 protease


(Human immunodeficiency virus)
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
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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0.0417n/an/an/an/an/an/an/an/a



UMBI

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease Q7K mutant by FRET method


J Med Chem 52: 737-54 (2009)


Article DOI: 10.1021/jm8009525
BindingDB Entry DOI: 10.7270/Q2PN98FX
More data for this
Ligand-Target Pair
HIV-1 protease


(Human immunodeficiency virus)
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
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



UMBI

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease Q7K mutant by FRET method


J Med Chem 52: 737-54 (2009)


Article DOI: 10.1021/jm8009525
BindingDB Entry DOI: 10.7270/Q2PN98FX
More data for this
Ligand-Target Pair
HIV-1 Protease


(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
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
HIV-1 Protease


(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
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
HIV-1 protease


(Human immunodeficiency virus)
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
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



UMBI

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease Q7K mutant by FRET method


J Med Chem 52: 737-54 (2009)


Article DOI: 10.1021/jm8009525
BindingDB Entry DOI: 10.7270/Q2PN98FX
More data for this
Ligand-Target Pair
HIV-1 Protease


(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
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
HIV-1 protease


(Human immunodeficiency virus)
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
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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0.0851n/an/an/an/an/an/an/an/a



UMBI

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease Q7K mutant by FRET method


J Med Chem 52: 737-54 (2009)


Article DOI: 10.1021/jm8009525
BindingDB Entry DOI: 10.7270/Q2PN98FX
More data for this
Ligand-Target Pair
HIV-1 Protease


(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
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
Protease


(Human immunodeficiency virus 1 (HIV-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
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

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV1 protease by FRET


J Med Chem 53: 7699-708 (2010)


Article DOI: 10.1021/jm1008743
BindingDB Entry DOI: 10.7270/Q2BZ68WM
More data for this
Ligand-Target Pair
HIV-1 protease


(Human immunodeficiency virus)
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
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



UMBI

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease Q7K mutant by FRET method


J Med Chem 52: 737-54 (2009)


Article DOI: 10.1021/jm8009525
BindingDB Entry DOI: 10.7270/Q2PN98FX
More data for this
Ligand-Target Pair
HIV-1 protease


(Human immunodeficiency virus)
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
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



UMBI

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease Q7K mutant by FRET method


J Med Chem 52: 737-54 (2009)


Article DOI: 10.1021/jm8009525
BindingDB Entry DOI: 10.7270/Q2PN98FX
More data for this
Ligand-Target Pair
HIV-1 protease


(Human immunodeficiency virus)
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
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



UMBI

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease Q7K mutant by FRET method


J Med Chem 52: 737-54 (2009)


Article DOI: 10.1021/jm8009525
BindingDB Entry DOI: 10.7270/Q2PN98FX
More data for this
Ligand-Target Pair
HIV-1 Protease


(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
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
HIV-1 protease


(Human immunodeficiency virus)
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
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



UMBI

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease Q7K mutant by FRET method


J Med Chem 52: 737-54 (2009)


Article DOI: 10.1021/jm8009525
BindingDB Entry DOI: 10.7270/Q2PN98FX
More data for this
Ligand-Target Pair
HIV-1 Protease Mutant M2 (D30N, L63P, N88D)


(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
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 -13.5n/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
3D
3D Structure (crystal)
HIV-1 protease


(Human immunodeficiency virus)
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
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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0.182n/an/an/an/an/an/an/an/a



UMBI

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease Q7K mutant by FRET method


J Med Chem 52: 737-54 (2009)


Article DOI: 10.1021/jm8009525
BindingDB Entry DOI: 10.7270/Q2PN98FX
More data for this
Ligand-Target Pair
HIV-1 Protease


(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
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
HIV-1 protease


(Human immunodeficiency virus)
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
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



UMBI

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease Q7K mutant by FRET method


J Med Chem 52: 737-54 (2009)


Article DOI: 10.1021/jm8009525
BindingDB Entry DOI: 10.7270/Q2PN98FX
More data for this
Ligand-Target Pair
HIV-1 Protease Mutant M2 (D30N, L63P, N88D)


(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
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
HIV-1 Protease Mutant M2 (D30N, L63P, N88D)


(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
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
HIV-1 protease


(Human immunodeficiency virus)
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
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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0.525n/an/an/an/an/an/an/an/a



UMBI

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease Q7K mutant by FRET method


J Med Chem 52: 737-54 (2009)


Article DOI: 10.1021/jm8009525
BindingDB Entry DOI: 10.7270/Q2PN98FX
More data for this
Ligand-Target Pair
HIV-1 Protease


(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
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
Protease


(Human immunodeficiency virus 1 (HIV-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
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

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV1 protease by FRET


J Med Chem 53: 7699-708 (2010)


Article DOI: 10.1021/jm1008743
BindingDB Entry DOI: 10.7270/Q2BZ68WM
More data for this
Ligand-Target Pair
HIV-1 protease


(Human immunodeficiency virus)
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
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



UMBI

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease Q7K mutant by FRET method


J Med Chem 52: 737-54 (2009)


Article DOI: 10.1021/jm8009525
BindingDB Entry DOI: 10.7270/Q2PN98FX
More data for this
Ligand-Target Pair
HIV-1 Protease Mutant M1 (L10I, G48V, I54V, L63P, V82A)


(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
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
HIV-1 Protease Mutant M1 (L10I, G48V, I54V, L63P, V82A)


(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
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 -12.6n/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)
HIV-1 Protease Mutant M2 (D30N, L63P, N88D)


(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
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
HIV-1 Protease Mutant M3 (L10I, L63P, A71V, G73S, I84V, L90M)


(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
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 -12.1n/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)
HIV-1 Protease Mutant M1 (L10I, G48V, I54V, L63P, V82A)


(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
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
HIV-1 Protease Mutant M3 (L10I, L63P, A71V, G73S, I84V, L90M)


(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
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
HIV-1 Protease Mutant M1 (L10I, G48V, I54V, L63P, V82A)


(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
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
Protease


(Human immunodeficiency virus 1 (HIV-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
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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PubMed
6n/an/an/an/an/an/an/an/a



University of Massachusetts Medical School

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV1 protease by FRET


J Med Chem 53: 7699-708 (2010)


Article DOI: 10.1021/jm1008743
BindingDB Entry DOI: 10.7270/Q2BZ68WM
More data for this
Ligand-Target Pair
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