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Articleid 48

Compile data set for download or QSAR
Found 35 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
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM305
PNG
((2R,3R)-1,1-dioxo-2-(propan-2-yl)--thiolan-3-yl N-...)
Show SMILES CC(C)[C@@H]1[C@@H](CCS1(=O)=O)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCN(C[C@H]1C(=O)NC(C)(C)C)C1CC(C1)c1ccccc1 |r,w:38.40,wU:3.2,4.10,30.33,wD:14.14,22.24,(8.99,-13.8,;10.19,-12.09,;11.85,-12.8,;9.33,-10.83,;9.87,-9.17,;8.45,-8.14,;7.04,-9.17,;7.58,-10.83,;6.22,-11.72,;8.45,-12.09,;11.32,-8.44,;13.05,-9.69,;13.05,-11.25,;14.4,-8.49,;15.9,-9.59,;15.89,-11.25,;15.05,-12.77,;16.35,-13.52,;16.35,-15.02,;15.05,-15.77,;13.75,-15.02,;13.75,-13.52,;17.15,-8.8,;17.15,-7.44,;18.24,-9.65,;19.76,-8.87,;19.76,-7.12,;21.27,-6.24,;22.79,-7.12,;22.79,-8.87,;21.27,-9.74,;21.27,-11.17,;20.32,-11.95,;22.16,-11.85,;24.07,-11.85,;25.17,-10.65,;25.17,-11.8,;25.02,-13.25,;24.22,-6.3,;24.22,-4.55,;25.97,-4.55,;25.97,-6.3,;27.21,-3.75,;27.13,-2.28,;28.36,-1.48,;29.67,-2.15,;29.75,-3.62,;28.52,-4.42,)|
Show InChI InChI=1S/C37H54N4O6S/c1-25(2)34-33(16-19-48(34,45)46)47-36(44)38-30(20-26-12-8-6-9-13-26)32(42)24-41-18-17-40(23-31(41)35(43)39-37(3,4)5)29-21-28(22-29)27-14-10-7-11-15-27/h6-15,25,28-34,42H,16-24H2,1-5H3,(H,38,44)(H,39,43)/t28?,29?,30-,31-,32+,33+,34+/m0/s1
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n/an/a 3.80n/an/an/an/an/an/a



Merck Research Laboratories



Assay Description
Tested in vitro for the ability to inhibit HIV-1 protease

Bioorg Med Chem Lett 5: 2707-12 (1995)


BindingDB Entry DOI: 10.7270/Q22N50FH
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM305
PNG
((2R,3R)-1,1-dioxo-2-(propan-2-yl)--thiolan-3-yl N-...)
Show SMILES CC(C)[C@@H]1[C@@H](CCS1(=O)=O)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCN(C[C@H]1C(=O)NC(C)(C)C)C1CC(C1)c1ccccc1 |r,w:38.40,wU:3.2,4.10,30.33,wD:14.14,22.24,(8.99,-13.8,;10.19,-12.09,;11.85,-12.8,;9.33,-10.83,;9.87,-9.17,;8.45,-8.14,;7.04,-9.17,;7.58,-10.83,;6.22,-11.72,;8.45,-12.09,;11.32,-8.44,;13.05,-9.69,;13.05,-11.25,;14.4,-8.49,;15.9,-9.59,;15.89,-11.25,;15.05,-12.77,;16.35,-13.52,;16.35,-15.02,;15.05,-15.77,;13.75,-15.02,;13.75,-13.52,;17.15,-8.8,;17.15,-7.44,;18.24,-9.65,;19.76,-8.87,;19.76,-7.12,;21.27,-6.24,;22.79,-7.12,;22.79,-8.87,;21.27,-9.74,;21.27,-11.17,;20.32,-11.95,;22.16,-11.85,;24.07,-11.85,;25.17,-10.65,;25.17,-11.8,;25.02,-13.25,;24.22,-6.3,;24.22,-4.55,;25.97,-4.55,;25.97,-6.3,;27.21,-3.75,;27.13,-2.28,;28.36,-1.48,;29.67,-2.15,;29.75,-3.62,;28.52,-4.42,)|
Show InChI InChI=1S/C37H54N4O6S/c1-25(2)34-33(16-19-48(34,45)46)47-36(44)38-30(20-26-12-8-6-9-13-26)32(42)24-41-18-17-40(23-31(41)35(43)39-37(3,4)5)29-21-28(22-29)27-14-10-7-11-15-27/h6-15,25,28-34,42H,16-24H2,1-5H3,(H,38,44)(H,39,43)/t28?,29?,30-,31-,32+,33+,34+/m0/s1
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n/an/a 3.80n/an/an/an/an/an/a



Merck Research Laboratories



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...

Bioorg Med Chem Lett 5: 2707-12 (1995)


BindingDB Entry DOI: 10.7270/Q22N50FH
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM300
PNG
((2R,3R)-1,1-dioxo-2-(propan-2-yl)--thiolan-3-yl N-...)
Show SMILES CC(C)[C@@H]1[C@@H](CCS1(=O)=O)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCN(C[C@H]1C(=O)NC(C)(C)C)C1CC1 |r,w:38.40|
Show InChI InChI=1S/C30H48N4O6S/c1-20(2)27-26(13-16-41(27,38)39)40-29(37)31-23(17-21-9-7-6-8-10-21)25(35)19-34-15-14-33(22-11-12-22)18-24(34)28(36)32-30(3,4)5/h6-10,20,22-27,35H,11-19H2,1-5H3,(H,31,37)(H,32,36)/t23-,24-,25+,26+,27+/m0/s1
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n/an/a 4.80n/an/an/an/an/an/a



Merck Research Laboratories



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...

Bioorg Med Chem Lett 5: 2707-12 (1995)


BindingDB Entry DOI: 10.7270/Q22N50FH
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM300
PNG
((2R,3R)-1,1-dioxo-2-(propan-2-yl)--thiolan-3-yl N-...)
Show SMILES CC(C)[C@@H]1[C@@H](CCS1(=O)=O)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCN(C[C@H]1C(=O)NC(C)(C)C)C1CC1 |r,w:38.40|
Show InChI InChI=1S/C30H48N4O6S/c1-20(2)27-26(13-16-41(27,38)39)40-29(37)31-23(17-21-9-7-6-8-10-21)25(35)19-34-15-14-33(22-11-12-22)18-24(34)28(36)32-30(3,4)5/h6-10,20,22-27,35H,11-19H2,1-5H3,(H,31,37)(H,32,36)/t23-,24-,25+,26+,27+/m0/s1
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n/an/a 4.80n/an/an/an/an/an/a



Merck Research Laboratories



Assay Description
Tested in vitro for the ability to inhibit HIV-1 protease

Bioorg Med Chem Lett 5: 2707-12 (1995)


BindingDB Entry DOI: 10.7270/Q22N50FH
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM304
PNG
((2R,3R)-1,1-dioxo-2-(propan-2-yl)--thiolan-3-yl N-...)
Show SMILES CC(C)[C@@H]1[C@@H](CCS1(=O)=O)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCN(C[C@H]1C(=O)NC(C)(C)C)C1Cc2ccccc2C1 |r,w:38.40|
Show InChI InChI=1S/C36H52N4O6S/c1-24(2)33-32(15-18-47(33,44)45)46-35(43)37-29(19-25-11-7-6-8-12-25)31(41)23-40-17-16-39(22-30(40)34(42)38-36(3,4)5)28-20-26-13-9-10-14-27(26)21-28/h6-14,24,28-33,41H,15-23H2,1-5H3,(H,37,43)(H,38,42)/t29-,30-,31+,32+,33+/m0/s1
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n/an/a 5.30n/an/an/an/an/an/a



Merck Research Laboratories



Assay Description
Tested in vitro for the ability to inhibit HIV-1 protease

Bioorg Med Chem Lett 5: 2707-12 (1995)


BindingDB Entry DOI: 10.7270/Q22N50FH
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM304
PNG
((2R,3R)-1,1-dioxo-2-(propan-2-yl)--thiolan-3-yl N-...)
Show SMILES CC(C)[C@@H]1[C@@H](CCS1(=O)=O)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCN(C[C@H]1C(=O)NC(C)(C)C)C1Cc2ccccc2C1 |r,w:38.40|
Show InChI InChI=1S/C36H52N4O6S/c1-24(2)33-32(15-18-47(33,44)45)46-35(43)37-29(19-25-11-7-6-8-12-25)31(41)23-40-17-16-39(22-30(40)34(42)38-36(3,4)5)28-20-26-13-9-10-14-27(26)21-28/h6-14,24,28-33,41H,15-23H2,1-5H3,(H,37,43)(H,38,42)/t29-,30-,31+,32+,33+/m0/s1
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n/an/a 5.30n/an/an/an/an/an/a



Merck Research Laboratories



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...

Bioorg Med Chem Lett 5: 2707-12 (1995)


BindingDB Entry DOI: 10.7270/Q22N50FH
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM303
PNG
((2R,3R)-1,1-dioxo-2-(propan-2-yl)--thiolan-3-yl N-...)
Show SMILES CC(C)[C@@H]1[C@@H](CCS1(=O)=O)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCN(C[C@H]1C(=O)NC(C)(C)C)C1CCSC1 |r,w:38.40|
Show InChI InChI=1S/C31H50N4O6S2/c1-21(2)28-27(12-16-43(28,39)40)41-30(38)32-24(17-22-9-7-6-8-10-22)26(36)19-35-14-13-34(23-11-15-42-20-23)18-25(35)29(37)33-31(3,4)5/h6-10,21,23-28,36H,11-20H2,1-5H3,(H,32,38)(H,33,37)/t23?,24-,25-,26+,27+,28+/m0/s1
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Merck Research Laboratories



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...

Bioorg Med Chem Lett 5: 2707-12 (1995)


BindingDB Entry DOI: 10.7270/Q22N50FH
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM303
PNG
((2R,3R)-1,1-dioxo-2-(propan-2-yl)--thiolan-3-yl N-...)
Show SMILES CC(C)[C@@H]1[C@@H](CCS1(=O)=O)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCN(C[C@H]1C(=O)NC(C)(C)C)C1CCSC1 |r,w:38.40|
Show InChI InChI=1S/C31H50N4O6S2/c1-21(2)28-27(12-16-43(28,39)40)41-30(38)32-24(17-22-9-7-6-8-10-22)26(36)19-35-14-13-34(23-11-15-42-20-23)18-25(35)29(37)33-31(3,4)5/h6-10,21,23-28,36H,11-20H2,1-5H3,(H,32,38)(H,33,37)/t23?,24-,25-,26+,27+,28+/m0/s1
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n/an/a 8.30n/an/an/an/an/an/a



Merck Research Laboratories



Assay Description
Tested in vitro for the ability to inhibit HIV-1 protease

Bioorg Med Chem Lett 5: 2707-12 (1995)


BindingDB Entry DOI: 10.7270/Q22N50FH
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM291
PNG
((2R,3R)-1,1-dioxo-2-(propan-2-yl)--thiolan-3-yl N-...)
Show SMILES CCCCCCCCN1CCN(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2CCS(=O)(=O)[C@@H]2C(C)C)[C@@H](C1)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C35H60N4O6S/c1-7-8-9-10-11-15-19-38-20-21-39(29(24-38)33(41)37-35(4,5)6)25-30(40)28(23-27-16-13-12-14-17-27)36-34(42)45-31-18-22-46(43,44)32(31)26(2)3/h12-14,16-17,26,28-32,40H,7-11,15,18-25H2,1-6H3,(H,36,42)(H,37,41)/t28-,29-,30+,31+,32+/m0/s1
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n/an/a 8.40n/an/an/an/an/an/a



Merck Research Laboratories



Assay Description
Tested in vitro for the ability to inhibit HIV-1 protease

Bioorg Med Chem Lett 5: 2707-12 (1995)


BindingDB Entry DOI: 10.7270/Q22N50FH
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM291
PNG
((2R,3R)-1,1-dioxo-2-(propan-2-yl)--thiolan-3-yl N-...)
Show SMILES CCCCCCCCN1CCN(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2CCS(=O)(=O)[C@@H]2C(C)C)[C@@H](C1)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C35H60N4O6S/c1-7-8-9-10-11-15-19-38-20-21-39(29(24-38)33(41)37-35(4,5)6)25-30(40)28(23-27-16-13-12-14-17-27)36-34(42)45-31-18-22-46(43,44)32(31)26(2)3/h12-14,16-17,26,28-32,40H,7-11,15,18-25H2,1-6H3,(H,36,42)(H,37,41)/t28-,29-,30+,31+,32+/m0/s1
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Merck Research Laboratories



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...

Bioorg Med Chem Lett 5: 2707-12 (1995)


BindingDB Entry DOI: 10.7270/Q22N50FH
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM297
PNG
((2R,3R)-1,1-dioxo-2-(propan-2-yl)--thiolan-3-yl N-...)
Show SMILES CC(C)[C@@H]1[C@@H](CCS1(=O)=O)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCN(C[C@H]1C(=O)NC(C)(C)C)C1CCCCC1 |r|
Show InChI InChI=1S/C33H54N4O6S/c1-23(2)30-29(16-19-44(30,41)42)43-32(40)34-26(20-24-12-8-6-9-13-24)28(38)22-37-18-17-36(25-14-10-7-11-15-25)21-27(37)31(39)35-33(3,4)5/h6,8-9,12-13,23,25-30,38H,7,10-11,14-22H2,1-5H3,(H,34,40)(H,35,39)/t26-,27-,28+,29+,30+/m0/s1
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n/an/a 13n/an/an/an/an/an/a



Merck Research Laboratories



Assay Description
Tested in vitro for the ability to inhibit HIV-1 protease at pH 7.4

Bioorg Med Chem Lett 5: 2707-12 (1995)


BindingDB Entry DOI: 10.7270/Q22N50FH
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM297
PNG
((2R,3R)-1,1-dioxo-2-(propan-2-yl)--thiolan-3-yl N-...)
Show SMILES CC(C)[C@@H]1[C@@H](CCS1(=O)=O)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCN(C[C@H]1C(=O)NC(C)(C)C)C1CCCCC1 |r|
Show InChI InChI=1S/C33H54N4O6S/c1-23(2)30-29(16-19-44(30,41)42)43-32(40)34-26(20-24-12-8-6-9-13-24)28(38)22-37-18-17-36(25-14-10-7-11-15-25)21-27(37)31(39)35-33(3,4)5/h6,8-9,12-13,23,25-30,38H,7,10-11,14-22H2,1-5H3,(H,34,40)(H,35,39)/t26-,27-,28+,29+,30+/m0/s1
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n/an/a 13.4n/an/an/an/an/an/a



Merck Research Laboratories



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...

Bioorg Med Chem Lett 5: 2707-12 (1995)


BindingDB Entry DOI: 10.7270/Q22N50FH
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM290
PNG
((2R,3R)-1,1-dioxo-2-(propan-2-yl)--thiolan-3-yl N-...)
Show SMILES CCCN1CCN(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2CCS(=O)(=O)[C@@H]2C(C)C)[C@@H](C1)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C30H50N4O6S/c1-7-14-33-15-16-34(24(19-33)28(36)32-30(4,5)6)20-25(35)23(18-22-11-9-8-10-12-22)31-29(37)40-26-13-17-41(38,39)27(26)21(2)3/h8-12,21,23-27,35H,7,13-20H2,1-6H3,(H,31,37)(H,32,36)/t23-,24-,25+,26+,27+/m0/s1
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Merck Research Laboratories



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...

Bioorg Med Chem Lett 5: 2707-12 (1995)


BindingDB Entry DOI: 10.7270/Q22N50FH
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM290
PNG
((2R,3R)-1,1-dioxo-2-(propan-2-yl)--thiolan-3-yl N-...)
Show SMILES CCCN1CCN(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2CCS(=O)(=O)[C@@H]2C(C)C)[C@@H](C1)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C30H50N4O6S/c1-7-14-33-15-16-34(24(19-33)28(36)32-30(4,5)6)20-25(35)23(18-22-11-9-8-10-12-22)31-29(37)40-26-13-17-41(38,39)27(26)21(2)3/h8-12,21,23-27,35H,7,13-20H2,1-6H3,(H,31,37)(H,32,36)/t23-,24-,25+,26+,27+/m0/s1
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n/an/a 14n/an/an/an/an/an/a



Merck Research Laboratories



Assay Description
Tested in vitro for the ability to inhibit HIV-1 protease

Bioorg Med Chem Lett 5: 2707-12 (1995)


BindingDB Entry DOI: 10.7270/Q22N50FH
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM299
PNG
((2R,3R)-1,1-dioxo-2-(propan-2-yl)--thiolan-3-yl N-...)
Show SMILES CC(C)[C@@H]1[C@@H](CCS1(=O)=O)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCN(C[C@H]1C(=O)NC(C)(C)C)C1CCC1 |r|
Show InChI InChI=1S/C31H50N4O6S/c1-21(2)28-27(14-17-42(28,39)40)41-30(38)32-24(18-22-10-7-6-8-11-22)26(36)20-35-16-15-34(23-12-9-13-23)19-25(35)29(37)33-31(3,4)5/h6-8,10-11,21,23-28,36H,9,12-20H2,1-5H3,(H,32,38)(H,33,37)/t24-,25-,26+,27+,28+/m0/s1
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n/an/a 17n/an/an/an/an/an/a



Merck Research Laboratories



Assay Description
Tested in vitro for the ability to inhibit HIV-1 protease at pH 7.4

Bioorg Med Chem Lett 5: 2707-12 (1995)


BindingDB Entry DOI: 10.7270/Q22N50FH
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM299
PNG
((2R,3R)-1,1-dioxo-2-(propan-2-yl)--thiolan-3-yl N-...)
Show SMILES CC(C)[C@@H]1[C@@H](CCS1(=O)=O)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCN(C[C@H]1C(=O)NC(C)(C)C)C1CCC1 |r|
Show InChI InChI=1S/C31H50N4O6S/c1-21(2)28-27(14-17-42(28,39)40)41-30(38)32-24(18-22-10-7-6-8-11-22)26(36)20-35-16-15-34(23-12-9-13-23)19-25(35)29(37)33-31(3,4)5/h6-8,10-11,21,23-28,36H,9,12-20H2,1-5H3,(H,32,38)(H,33,37)/t24-,25-,26+,27+,28+/m0/s1
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n/an/a 17.3n/an/an/an/an/an/a



Merck Research Laboratories



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...

Bioorg Med Chem Lett 5: 2707-12 (1995)


BindingDB Entry DOI: 10.7270/Q22N50FH
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM298
PNG
((2R,3R)-1,1-dioxo-2-(propan-2-yl)--thiolan-3-yl N-...)
Show SMILES CC(C)[C@@H]1[C@@H](CCS1(=O)=O)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCN(C[C@H]1C(=O)NC(C)(C)C)C1CCCC1 |r|
Show InChI InChI=1S/C32H52N4O6S/c1-22(2)29-28(15-18-43(29,40)41)42-31(39)33-25(19-23-11-7-6-8-12-23)27(37)21-36-17-16-35(24-13-9-10-14-24)20-26(36)30(38)34-32(3,4)5/h6-8,11-12,22,24-29,37H,9-10,13-21H2,1-5H3,(H,33,39)(H,34,38)/t25-,26-,27+,28+,29+/m0/s1
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n/an/a 18.5n/an/an/an/an/an/a



Merck Research Laboratories



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...

Bioorg Med Chem Lett 5: 2707-12 (1995)


BindingDB Entry DOI: 10.7270/Q22N50FH
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM298
PNG
((2R,3R)-1,1-dioxo-2-(propan-2-yl)--thiolan-3-yl N-...)
Show SMILES CC(C)[C@@H]1[C@@H](CCS1(=O)=O)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCN(C[C@H]1C(=O)NC(C)(C)C)C1CCCC1 |r|
Show InChI InChI=1S/C32H52N4O6S/c1-22(2)29-28(15-18-43(29,40)41)42-31(39)33-25(19-23-11-7-6-8-12-23)27(37)21-36-17-16-35(24-13-9-10-14-24)20-26(36)30(38)34-32(3,4)5/h6-8,11-12,22,24-29,37H,9-10,13-21H2,1-5H3,(H,33,39)(H,34,38)/t25-,26-,27+,28+,29+/m0/s1
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n/an/a 19n/an/an/an/an/an/a



Merck Research Laboratories



Assay Description
Tested in vitro for the ability to inhibit HIV-1 protease at pH 7.4

Bioorg Med Chem Lett 5: 2707-12 (1995)


BindingDB Entry DOI: 10.7270/Q22N50FH
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM299
PNG
((2R,3R)-1,1-dioxo-2-(propan-2-yl)--thiolan-3-yl N-...)
Show SMILES CC(C)[C@@H]1[C@@H](CCS1(=O)=O)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCN(C[C@H]1C(=O)NC(C)(C)C)C1CCC1 |r|
Show InChI InChI=1S/C31H50N4O6S/c1-21(2)28-27(14-17-42(28,39)40)41-30(38)32-24(18-22-10-7-6-8-11-22)26(36)20-35-16-15-34(23-12-9-13-23)19-25(35)29(37)33-31(3,4)5/h6-8,10-11,21,23-28,36H,9,12-20H2,1-5H3,(H,32,38)(H,33,37)/t24-,25-,26+,27+,28+/m0/s1
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n/an/a 22.5n/an/an/an/a5.230



Merck Research Laboratories



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...

Bioorg Med Chem Lett 5: 2707-12 (1995)


BindingDB Entry DOI: 10.7270/Q22N50FH
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM294
PNG
((2R,3R)-1,1-dioxo-2-(propan-2-yl)--thiolan-3-yl N-...)
Show SMILES CC(C)CN1CCN(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2CCS(=O)(=O)[C@@H]2C(C)C)[C@@H](C1)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C31H52N4O6S/c1-21(2)18-34-14-15-35(25(19-34)29(37)33-31(5,6)7)20-26(36)24(17-23-11-9-8-10-12-23)32-30(38)41-27-13-16-42(39,40)28(27)22(3)4/h8-12,21-22,24-28,36H,13-20H2,1-7H3,(H,32,38)(H,33,37)/t24-,25-,26+,27+,28+/m0/s1
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n/an/a 27n/an/an/an/an/an/a



Merck Research Laboratories



Assay Description
Tested in vitro for the ability to inhibit HIV-1 protease

Bioorg Med Chem Lett 5: 2707-12 (1995)


BindingDB Entry DOI: 10.7270/Q22N50FH
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM294
PNG
((2R,3R)-1,1-dioxo-2-(propan-2-yl)--thiolan-3-yl N-...)
Show SMILES CC(C)CN1CCN(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2CCS(=O)(=O)[C@@H]2C(C)C)[C@@H](C1)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C31H52N4O6S/c1-21(2)18-34-14-15-35(25(19-34)29(37)33-31(5,6)7)20-26(36)24(17-23-11-9-8-10-12-23)32-30(38)41-27-13-16-42(39,40)28(27)22(3)4/h8-12,21-22,24-28,36H,13-20H2,1-7H3,(H,32,38)(H,33,37)/t24-,25-,26+,27+,28+/m0/s1
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n/an/a 27.1n/an/an/an/a5.230



Merck Research Laboratories



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...

Bioorg Med Chem Lett 5: 2707-12 (1995)


BindingDB Entry DOI: 10.7270/Q22N50FH
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM301
PNG
((2R,3R)-1,1-dioxo-2-(propan-2-yl)--thiolan-3-yl N-...)
Show SMILES CC(C)[C@@H]1[C@@H](CCS1(=O)=O)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCN(C[C@H]1C(=O)NC(C)(C)C)C1CCOCC1 |r,w:38.40|
Show InChI InChI=1S/C32H52N4O7S/c1-22(2)29-28(13-18-44(29,40)41)43-31(39)33-25(19-23-9-7-6-8-10-23)27(37)21-36-15-14-35(24-11-16-42-17-12-24)20-26(36)30(38)34-32(3,4)5/h6-10,22,24-29,37H,11-21H2,1-5H3,(H,33,39)(H,34,38)/t25-,26-,27+,28+,29+/m0/s1
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n/an/a 34.6n/an/an/an/an/an/a



Merck Research Laboratories



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...

Bioorg Med Chem Lett 5: 2707-12 (1995)


BindingDB Entry DOI: 10.7270/Q22N50FH
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM301
PNG
((2R,3R)-1,1-dioxo-2-(propan-2-yl)--thiolan-3-yl N-...)
Show SMILES CC(C)[C@@H]1[C@@H](CCS1(=O)=O)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCN(C[C@H]1C(=O)NC(C)(C)C)C1CCOCC1 |r,w:38.40|
Show InChI InChI=1S/C32H52N4O7S/c1-22(2)29-28(13-18-44(29,40)41)43-31(39)33-25(19-23-9-7-6-8-10-23)27(37)21-36-15-14-35(24-11-16-42-17-12-24)20-26(36)30(38)34-32(3,4)5/h6-10,22,24-29,37H,11-21H2,1-5H3,(H,33,39)(H,34,38)/t25-,26-,27+,28+,29+/m0/s1
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n/an/a 35n/an/an/an/an/an/a



Merck Research Laboratories



Assay Description
Tested in vitro for the ability to inhibit HIV-1 protease

Bioorg Med Chem Lett 5: 2707-12 (1995)


BindingDB Entry DOI: 10.7270/Q22N50FH
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM295
PNG
((2R,3R)-1,1-dioxo-2-(propan-2-yl)--thiolan-3-yl N-...)
Show SMILES CC(C)[C@@H]1[C@@H](CCS1(=O)=O)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCN(CC(C)(C)C)C[C@H]1C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C32H54N4O6S/c1-22(2)28-27(14-17-43(28,40)41)42-30(39)33-24(18-23-12-10-9-11-13-23)26(37)20-36-16-15-35(21-31(3,4)5)19-25(36)29(38)34-32(6,7)8/h9-13,22,24-28,37H,14-21H2,1-8H3,(H,33,39)(H,34,38)/t24-,25-,26+,27+,28+/m0/s1
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n/an/a 48n/an/an/an/a5.230



Merck Research Laboratories



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...

Bioorg Med Chem Lett 5: 2707-12 (1995)


BindingDB Entry DOI: 10.7270/Q22N50FH
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM295
PNG
((2R,3R)-1,1-dioxo-2-(propan-2-yl)--thiolan-3-yl N-...)
Show SMILES CC(C)[C@@H]1[C@@H](CCS1(=O)=O)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCN(CC(C)(C)C)C[C@H]1C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C32H54N4O6S/c1-22(2)28-27(14-17-43(28,40)41)42-30(39)33-24(18-23-12-10-9-11-13-23)26(37)20-36-16-15-35(21-31(3,4)5)19-25(36)29(38)34-32(6,7)8/h9-13,22,24-28,37H,14-21H2,1-8H3,(H,33,39)(H,34,38)/t24-,25-,26+,27+,28+/m0/s1
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n/an/a 48n/an/an/an/an/an/a



Merck Research Laboratories



Assay Description
Tested in vitro for the ability to inhibit HIV-1 protease

Bioorg Med Chem Lett 5: 2707-12 (1995)


BindingDB Entry DOI: 10.7270/Q22N50FH
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM298
PNG
((2R,3R)-1,1-dioxo-2-(propan-2-yl)--thiolan-3-yl N-...)
Show SMILES CC(C)[C@@H]1[C@@H](CCS1(=O)=O)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCN(C[C@H]1C(=O)NC(C)(C)C)C1CCCC1 |r|
Show InChI InChI=1S/C32H52N4O6S/c1-22(2)29-28(15-18-43(29,40)41)42-31(39)33-25(19-23-11-7-6-8-12-23)27(37)21-36-17-16-35(24-13-9-10-14-24)20-26(36)30(38)34-32(3,4)5/h6-8,11-12,22,24-29,37H,9-10,13-21H2,1-5H3,(H,33,39)(H,34,38)/t25-,26-,27+,28+,29+/m0/s1
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n/an/a 50.3n/an/an/an/a5.230



Merck Research Laboratories



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...

Bioorg Med Chem Lett 5: 2707-12 (1995)


BindingDB Entry DOI: 10.7270/Q22N50FH
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM292
PNG
((2R,3R)-1,1-dioxo-2-(propan-2-yl)--thiolan-3-yl N-...)
Show SMILES CC(C)[C@@H]1[C@@H](CCS1(=O)=O)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCN(C[C@H]1C(=O)NC(C)(C)C)C(C)C |r|
Show InChI InChI=1S/C30H50N4O6S/c1-20(2)27-26(13-16-41(27,38)39)40-29(37)31-23(17-22-11-9-8-10-12-22)25(35)19-34-15-14-33(21(3)4)18-24(34)28(36)32-30(5,6)7/h8-12,20-21,23-27,35H,13-19H2,1-7H3,(H,31,37)(H,32,36)/t23-,24-,25+,26+,27+/m0/s1
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n/an/a 57n/an/an/an/a5.230



Merck Research Laboratories



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...

Bioorg Med Chem Lett 5: 2707-12 (1995)


BindingDB Entry DOI: 10.7270/Q22N50FH
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM292
PNG
((2R,3R)-1,1-dioxo-2-(propan-2-yl)--thiolan-3-yl N-...)
Show SMILES CC(C)[C@@H]1[C@@H](CCS1(=O)=O)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCN(C[C@H]1C(=O)NC(C)(C)C)C(C)C |r|
Show InChI InChI=1S/C30H50N4O6S/c1-20(2)27-26(13-16-41(27,38)39)40-29(37)31-23(17-22-11-9-8-10-12-22)25(35)19-34-15-14-33(21(3)4)18-24(34)28(36)32-30(5,6)7/h8-12,20-21,23-27,35H,13-19H2,1-7H3,(H,31,37)(H,32,36)/t23-,24-,25+,26+,27+/m0/s1
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n/an/a 57n/an/an/an/an/an/a



Merck Research Laboratories



Assay Description
Tested in vitro for the ability to inhibit HIV-1 protease

Bioorg Med Chem Lett 5: 2707-12 (1995)


BindingDB Entry DOI: 10.7270/Q22N50FH
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM297
PNG
((2R,3R)-1,1-dioxo-2-(propan-2-yl)--thiolan-3-yl N-...)
Show SMILES CC(C)[C@@H]1[C@@H](CCS1(=O)=O)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCN(C[C@H]1C(=O)NC(C)(C)C)C1CCCCC1 |r|
Show InChI InChI=1S/C33H54N4O6S/c1-23(2)30-29(16-19-44(30,41)42)43-32(40)34-26(20-24-12-8-6-9-13-24)28(38)22-37-18-17-36(25-14-10-7-11-15-25)21-27(37)31(39)35-33(3,4)5/h6,8-9,12-13,23,25-30,38H,7,10-11,14-22H2,1-5H3,(H,34,40)(H,35,39)/t26-,27-,28+,29+,30+/m0/s1
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n/an/a 75.3n/an/an/an/a5.230



Merck Research Laboratories



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...

Bioorg Med Chem Lett 5: 2707-12 (1995)


BindingDB Entry DOI: 10.7270/Q22N50FH
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM296
PNG
((2R,3R)-1,1-dioxo-2-(propan-2-yl)--thiolan-3-yl N-...)
Show SMILES CC(C)[C@@H]1[C@@H](CCS1(=O)=O)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCN(C[C@H]1C(=O)NC(C)(C)C)C1CCCCCC1 |r|
Show InChI InChI=1S/C34H56N4O6S/c1-24(2)31-30(17-20-45(31,42)43)44-33(41)35-27(21-25-13-9-8-10-14-25)29(39)23-38-19-18-37(26-15-11-6-7-12-16-26)22-28(38)32(40)36-34(3,4)5/h8-10,13-14,24,26-31,39H,6-7,11-12,15-23H2,1-5H3,(H,35,41)(H,36,40)/t27-,28-,29+,30+,31+/m0/s1
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n/an/a 91n/an/an/an/an/an/a



Merck Research Laboratories



Assay Description
Tested in vitro for the ability to inhibit HIV-1 protease

Bioorg Med Chem Lett 5: 2707-12 (1995)


BindingDB Entry DOI: 10.7270/Q22N50FH
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM296
PNG
((2R,3R)-1,1-dioxo-2-(propan-2-yl)--thiolan-3-yl N-...)
Show SMILES CC(C)[C@@H]1[C@@H](CCS1(=O)=O)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCN(C[C@H]1C(=O)NC(C)(C)C)C1CCCCCC1 |r|
Show InChI InChI=1S/C34H56N4O6S/c1-24(2)31-30(17-20-45(31,42)43)44-33(41)35-27(21-25-13-9-8-10-14-25)29(39)23-38-19-18-37(26-15-11-6-7-12-16-26)22-28(38)32(40)36-34(3,4)5/h8-10,13-14,24,26-31,39H,6-7,11-12,15-23H2,1-5H3,(H,35,41)(H,36,40)/t27-,28-,29+,30+,31+/m0/s1
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n/an/a 91.4n/an/an/an/a5.230



Merck Research Laboratories



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...

Bioorg Med Chem Lett 5: 2707-12 (1995)


BindingDB Entry DOI: 10.7270/Q22N50FH
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM293
PNG
((2R,3R)-1,1-dioxo-2-(propan-2-yl)--thiolan-3-yl N-...)
Show SMILES CCC(CC)N1CCN(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2CCS(=O)(=O)[C@@H]2C(C)C)[C@@H](C1)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C32H54N4O6S/c1-8-24(9-2)35-16-17-36(26(20-35)30(38)34-32(5,6)7)21-27(37)25(19-23-13-11-10-12-14-23)33-31(39)42-28-15-18-43(40,41)29(28)22(3)4/h10-14,22,24-29,37H,8-9,15-21H2,1-7H3,(H,33,39)(H,34,38)/t25-,26-,27+,28+,29+/m0/s1
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n/an/a 98.6n/an/an/an/a5.230



Merck Research Laboratories



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...

Bioorg Med Chem Lett 5: 2707-12 (1995)


BindingDB Entry DOI: 10.7270/Q22N50FH
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM293
PNG
((2R,3R)-1,1-dioxo-2-(propan-2-yl)--thiolan-3-yl N-...)
Show SMILES CCC(CC)N1CCN(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2CCS(=O)(=O)[C@@H]2C(C)C)[C@@H](C1)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C32H54N4O6S/c1-8-24(9-2)35-16-17-36(26(20-35)30(38)34-32(5,6)7)21-27(37)25(19-23-13-11-10-12-14-23)33-31(39)42-28-15-18-43(40,41)29(28)22(3)4/h10-14,22,24-29,37H,8-9,15-21H2,1-7H3,(H,33,39)(H,34,38)/t25-,26-,27+,28+,29+/m0/s1
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UniChem

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n/an/a 99n/an/an/an/an/an/a



Merck Research Laboratories



Assay Description
Tested in vitro for the ability to inhibit HIV-1 protease

Bioorg Med Chem Lett 5: 2707-12 (1995)


BindingDB Entry DOI: 10.7270/Q22N50FH
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM302
PNG
((2R,3R)-1,1-dioxo-2-(propan-2-yl)--thiolan-3-yl N-...)
Show SMILES CC(C)[C@@H]1[C@@H](CCS1(=O)=O)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCN(C[C@H]1C(=O)NC(C)(C)C)C1CCSCC1 |r,w:38.40|
Show InChI InChI=1S/C32H52N4O6S2/c1-22(2)29-28(13-18-44(29,40)41)42-31(39)33-25(19-23-9-7-6-8-10-23)27(37)21-36-15-14-35(24-11-16-43-17-12-24)20-26(36)30(38)34-32(3,4)5/h6-10,22,24-29,37H,11-21H2,1-5H3,(H,33,39)(H,34,38)/t25-,26-,27+,28+,29+/m0/s1
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UniProtKB/SwissProt

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n/an/a 238n/an/an/an/an/an/a



Merck Research Laboratories



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...

Bioorg Med Chem Lett 5: 2707-12 (1995)


BindingDB Entry DOI: 10.7270/Q22N50FH
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM302
PNG
((2R,3R)-1,1-dioxo-2-(propan-2-yl)--thiolan-3-yl N-...)
Show SMILES CC(C)[C@@H]1[C@@H](CCS1(=O)=O)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCN(C[C@H]1C(=O)NC(C)(C)C)C1CCSCC1 |r,w:38.40|
Show InChI InChI=1S/C32H52N4O6S2/c1-22(2)29-28(13-18-44(29,40)41)42-31(39)33-25(19-23-9-7-6-8-10-23)27(37)21-36-15-14-35(24-11-16-43-17-12-24)20-26(36)30(38)34-32(3,4)5/h6-10,22,24-29,37H,11-21H2,1-5H3,(H,33,39)(H,34,38)/t25-,26-,27+,28+,29+/m0/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars
n/an/a 238n/an/an/an/an/an/a



Merck Research Laboratories



Assay Description
Tested in vitro for the ability to inhibit HIV-1 protease

Bioorg Med Chem Lett 5: 2707-12 (1995)


BindingDB Entry DOI: 10.7270/Q22N50FH
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%