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Articleid 90

Compile data set for download or QSAR
Found 50 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM821
PNG
((3aR,6S,7aS)-N-tert-butyl-5-[(2R,3S)-2-hydroxy-3-[...)
Show SMILES [H][C@]12CCS[C@@]1([H])C[C@H](N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CS(=O)(=O)c1ccc3ccccc3c1)NC(=O)C(F)(F)F)C2)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C37H45F3N4O6S2/c1-36(2,3)43-34(47)30-19-32-26(15-16-51-32)20-44(30)21-31(45)28(17-23-9-5-4-6-10-23)41-33(46)29(42-35(48)37(38,39)40)22-52(49,50)27-14-13-24-11-7-8-12-25(24)18-27/h4-14,18,26,28-32,45H,15-17,19-22H2,1-3H3,(H,41,46)(H,42,48)(H,43,47)/t26-,28+,29-,30+,31-,32+/m1/s1
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Assay Description
The assay involves the use of a HIV-1 protease peptide substrate which has been modified to contain a biotin moiety on one side and a fluorescent rep...

Bioorg Med Chem Lett 5: 2897-902 (1995)


BindingDB Entry DOI: 10.7270/Q22F7KMG
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM821
PNG
((3aR,6S,7aS)-N-tert-butyl-5-[(2R,3S)-2-hydroxy-3-[...)
Show SMILES [H][C@]12CCS[C@@]1([H])C[C@H](N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CS(=O)(=O)c1ccc3ccccc3c1)NC(=O)C(F)(F)F)C2)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C37H45F3N4O6S2/c1-36(2,3)43-34(47)30-19-32-26(15-16-51-32)20-44(30)21-31(45)28(17-23-9-5-4-6-10-23)41-33(46)29(42-35(48)37(38,39)40)22-52(49,50)27-14-13-24-11-7-8-12-25(24)18-27/h4-14,18,26,28-32,45H,15-17,19-22H2,1-3H3,(H,41,46)(H,42,48)(H,43,47)/t26-,28+,29-,30+,31-,32+/m1/s1
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Bioorg Med Chem Lett 5: 2897-902 (1995)


BindingDB Entry DOI: 10.7270/Q22F7KMG
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM823
PNG
((3aR,6S,7aS)-N-tert-butyl-5-[(2R,3S)-2-hydroxy-3-[...)
Show SMILES [H][C@]12CCS[C@@]1([H])C[C@H](N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CS(=O)(=O)c1ccc3ccccc3c1)NS(C)(=O)=O)C2)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C36H48N4O7S3/c1-36(2,3)38-35(43)31-20-33-27(16-17-48-33)21-40(31)22-32(41)29(18-24-10-6-5-7-11-24)37-34(42)30(39-49(4,44)45)23-50(46,47)28-15-14-25-12-8-9-13-26(25)19-28/h5-15,19,27,29-33,39,41H,16-18,20-23H2,1-4H3,(H,37,42)(H,38,43)/t27-,29+,30-,31+,32-,33+/m1/s1
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Assay Description
The assay involves the use of a HIV-1 protease peptide substrate which has been modified to contain a biotin moiety on one side and a fluorescent rep...

Bioorg Med Chem Lett 5: 2897-902 (1995)


BindingDB Entry DOI: 10.7270/Q22F7KMG
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM817
PNG
((3aR,6S,7aS)-N-tert-butyl-5-[(2R,3S)-3-[(2S)-3-[(4...)
Show SMILES [H][C@]12CCS[C@@]1([H])C[C@H](N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CS(=O)(=O)c1ccc(F)cc1)NC(=O)C(F)(F)F)C2)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C33H42F4N4O6S2/c1-32(2,3)40-30(44)26-16-28-21(13-14-48-28)17-41(26)18-27(42)24(15-20-7-5-4-6-8-20)38-29(43)25(39-31(45)33(35,36)37)19-49(46,47)23-11-9-22(34)10-12-23/h4-12,21,24-28,42H,13-19H2,1-3H3,(H,38,43)(H,39,45)(H,40,44)/t21-,24+,25-,26+,27-,28+/m1/s1
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Bioorg Med Chem Lett 5: 2897-902 (1995)


BindingDB Entry DOI: 10.7270/Q22F7KMG
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM823
PNG
((3aR,6S,7aS)-N-tert-butyl-5-[(2R,3S)-2-hydroxy-3-[...)
Show SMILES [H][C@]12CCS[C@@]1([H])C[C@H](N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CS(=O)(=O)c1ccc3ccccc3c1)NS(C)(=O)=O)C2)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C36H48N4O7S3/c1-36(2,3)38-35(43)31-20-33-27(16-17-48-33)21-40(31)22-32(41)29(18-24-10-6-5-7-11-24)37-34(42)30(39-49(4,44)45)23-50(46,47)28-15-14-25-12-8-9-13-26(25)19-28/h5-15,19,27,29-33,39,41H,16-18,20-23H2,1-4H3,(H,37,42)(H,38,43)/t27-,29+,30-,31+,32-,33+/m1/s1
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Bioorg Med Chem Lett 5: 2897-902 (1995)


BindingDB Entry DOI: 10.7270/Q22F7KMG
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM817
PNG
((3aR,6S,7aS)-N-tert-butyl-5-[(2R,3S)-3-[(2S)-3-[(4...)
Show SMILES [H][C@]12CCS[C@@]1([H])C[C@H](N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CS(=O)(=O)c1ccc(F)cc1)NC(=O)C(F)(F)F)C2)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C33H42F4N4O6S2/c1-32(2,3)40-30(44)26-16-28-21(13-14-48-28)17-41(26)18-27(42)24(15-20-7-5-4-6-8-20)38-29(43)25(39-31(45)33(35,36)37)19-49(46,47)23-11-9-22(34)10-12-23/h4-12,21,24-28,42H,13-19H2,1-3H3,(H,38,43)(H,39,45)(H,40,44)/t21-,24+,25-,26+,27-,28+/m1/s1
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Assay Description
The assay involves the use of a HIV-1 protease peptide substrate which has been modified to contain a biotin moiety on one side and a fluorescent rep...

Bioorg Med Chem Lett 5: 2897-902 (1995)


BindingDB Entry DOI: 10.7270/Q22F7KMG
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM825
PNG
((3aR,6S,7aS)-N-tert-butyl-5-[(2R,3S)-2-hydroxy-4-p...)
Show SMILES [H][C@]12CCS[C@@]1([H])C[C@H](N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CS(=O)(=O)c1cccc3cccnc13)NC(=O)C(F)(F)F)C2)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C36H44F3N5O6S2/c1-35(2,3)43-33(47)27-18-29-24(14-16-51-29)19-44(27)20-28(45)25(17-22-9-5-4-6-10-22)41-32(46)26(42-34(48)36(37,38)39)21-52(49,50)30-13-7-11-23-12-8-15-40-31(23)30/h4-13,15,24-29,45H,14,16-21H2,1-3H3,(H,41,46)(H,42,48)(H,43,47)/t24-,25+,26-,27+,28-,29+/m1/s1
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Assay Description
Inhibitory activity against HIV-1 protease

Bioorg Med Chem Lett 5: 2897-902 (1995)


BindingDB Entry DOI: 10.7270/Q22F7KMG
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM825
PNG
((3aR,6S,7aS)-N-tert-butyl-5-[(2R,3S)-2-hydroxy-4-p...)
Show SMILES [H][C@]12CCS[C@@]1([H])C[C@H](N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CS(=O)(=O)c1cccc3cccnc13)NC(=O)C(F)(F)F)C2)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C36H44F3N5O6S2/c1-35(2,3)43-33(47)27-18-29-24(14-16-51-29)19-44(27)20-28(45)25(17-22-9-5-4-6-10-22)41-32(46)26(42-34(48)36(37,38)39)21-52(49,50)30-13-7-11-23-12-8-15-40-31(23)30/h4-13,15,24-29,45H,14,16-21H2,1-3H3,(H,41,46)(H,42,48)(H,43,47)/t24-,25+,26-,27+,28-,29+/m1/s1
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Lilly Research Laboratories



Assay Description
The assay involves the use of a HIV-1 protease peptide substrate which has been modified to contain a biotin moiety on one side and a fluorescent rep...

Bioorg Med Chem Lett 5: 2897-902 (1995)


BindingDB Entry DOI: 10.7270/Q22F7KMG
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM819
PNG
((3aR,6S,7aS)-N-tert-butyl-5-[(2R,3S)-3-[(2S)-3-[(4...)
Show SMILES [H][C@]12CCS[C@@]1([H])C[C@H](N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CS(=O)(=O)c1ccc(F)cc1)NS(C)(=O)=O)C2)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C32H45FN4O7S3/c1-32(2,3)35-31(40)27-17-29-22(14-15-45-29)18-37(27)19-28(38)25(16-21-8-6-5-7-9-21)34-30(39)26(36-46(4,41)42)20-47(43,44)24-12-10-23(33)11-13-24/h5-13,22,25-29,36,38H,14-20H2,1-4H3,(H,34,39)(H,35,40)/t22-,25+,26-,27+,28-,29+/m1/s1
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Assay Description
Inhibitory activity against HIV-1 protease

Bioorg Med Chem Lett 5: 2897-902 (1995)


BindingDB Entry DOI: 10.7270/Q22F7KMG
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM819
PNG
((3aR,6S,7aS)-N-tert-butyl-5-[(2R,3S)-3-[(2S)-3-[(4...)
Show SMILES [H][C@]12CCS[C@@]1([H])C[C@H](N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CS(=O)(=O)c1ccc(F)cc1)NS(C)(=O)=O)C2)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C32H45FN4O7S3/c1-32(2,3)35-31(40)27-17-29-22(14-15-45-29)18-37(27)19-28(38)25(16-21-8-6-5-7-9-21)34-30(39)26(36-46(4,41)42)20-47(43,44)24-12-10-23(33)11-13-24/h5-13,22,25-29,36,38H,14-20H2,1-4H3,(H,34,39)(H,35,40)/t22-,25+,26-,27+,28-,29+/m1/s1
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Assay Description
The assay involves the use of a HIV-1 protease peptide substrate which has been modified to contain a biotin moiety on one side and a fluorescent rep...

Bioorg Med Chem Lett 5: 2897-902 (1995)


BindingDB Entry DOI: 10.7270/Q22F7KMG
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM810
PNG
((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[...)
Show SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CS(=O)c1ccc3ccccc3c1)NS(C)(=O)=O)[C@@H](C2)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C38H52N4O6S2/c1-38(2,3)40-37(45)34-22-29-16-10-11-17-30(29)23-42(34)24-35(43)32(20-26-12-6-5-7-13-26)39-36(44)33(41-50(4,47)48)25-49(46)31-19-18-27-14-8-9-15-28(27)21-31/h5-9,12-15,18-19,21,29-30,32-35,41,43H,10-11,16-17,20,22-25H2,1-4H3,(H,39,44)(H,40,45)/t29-,30+,32-,33+,34-,35+,49?/m0/s1
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Assay Description
The assay involves the use of a HIV-1 protease peptide substrate which has been modified to contain a biotin moiety on one side and a fluorescent rep...

Bioorg Med Chem Lett 5: 2897-902 (1995)


BindingDB Entry DOI: 10.7270/Q22F7KMG
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM810
PNG
((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[...)
Show SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CS(=O)c1ccc3ccccc3c1)NS(C)(=O)=O)[C@@H](C2)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C38H52N4O6S2/c1-38(2,3)40-37(45)34-22-29-16-10-11-17-30(29)23-42(34)24-35(43)32(20-26-12-6-5-7-13-26)39-36(44)33(41-50(4,47)48)25-49(46)31-19-18-27-14-8-9-15-28(27)21-31/h5-9,12-15,18-19,21,29-30,32-35,41,43H,10-11,16-17,20,22-25H2,1-4H3,(H,39,44)(H,40,45)/t29-,30+,32-,33+,34-,35+,49?/m0/s1
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Assay Description
Inhibitory activity against HIV-1 protease

Bioorg Med Chem Lett 5: 2897-902 (1995)


BindingDB Entry DOI: 10.7270/Q22F7KMG
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM824
PNG
((3aR,6S,7aS)-N-tert-butyl-5-[(2R,3S)-3-[(2S)-2-ace...)
Show SMILES [H][C@]12CCS[C@@]1([H])C[C@H](N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CS(=O)(=O)c1cccc3cccnc13)NC(C)=O)C2)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C36H47N5O6S2/c1-23(42)38-28(22-49(46,47)32-14-8-12-25-13-9-16-37-33(25)32)34(44)39-27(18-24-10-6-5-7-11-24)30(43)21-41-20-26-15-17-48-31(26)19-29(41)35(45)40-36(2,3)4/h5-14,16,26-31,43H,15,17-22H2,1-4H3,(H,38,42)(H,39,44)(H,40,45)/t26-,27+,28-,29+,30-,31+/m1/s1
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Assay Description
Inhibitory activity against HIV-1 protease

Bioorg Med Chem Lett 5: 2897-902 (1995)


BindingDB Entry DOI: 10.7270/Q22F7KMG
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM824
PNG
((3aR,6S,7aS)-N-tert-butyl-5-[(2R,3S)-3-[(2S)-2-ace...)
Show SMILES [H][C@]12CCS[C@@]1([H])C[C@H](N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CS(=O)(=O)c1cccc3cccnc13)NC(C)=O)C2)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C36H47N5O6S2/c1-23(42)38-28(22-49(46,47)32-14-8-12-25-13-9-16-37-33(25)32)34(44)39-27(18-24-10-6-5-7-11-24)30(43)21-41-20-26-15-17-48-31(26)19-29(41)35(45)40-36(2,3)4/h5-14,16,26-31,43H,15,17-22H2,1-4H3,(H,38,42)(H,39,44)(H,40,45)/t26-,27+,28-,29+,30-,31+/m1/s1
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Lilly Research Laboratories



Assay Description
The assay involves the use of a HIV-1 protease peptide substrate which has been modified to contain a biotin moiety on one side and a fluorescent rep...

Bioorg Med Chem Lett 5: 2897-902 (1995)


BindingDB Entry DOI: 10.7270/Q22F7KMG
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM820
PNG
((3aR,6S,7aS)-N-tert-butyl-5-[(2R,3S)-3-[(2S)-2-ace...)
Show SMILES [H][C@]12CCS[C@@]1([H])C[C@H](N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CS(=O)(=O)c1ccc3ccccc3c1)NC(C)=O)C2)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C37H48N4O6S2/c1-24(42)38-31(23-49(46,47)29-15-14-26-12-8-9-13-27(26)19-29)35(44)39-30(18-25-10-6-5-7-11-25)33(43)22-41-21-28-16-17-48-34(28)20-32(41)36(45)40-37(2,3)4/h5-15,19,28,30-34,43H,16-18,20-23H2,1-4H3,(H,38,42)(H,39,44)(H,40,45)/t28-,30+,31-,32+,33-,34+/m1/s1
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Lilly Research Laboratories



Assay Description
The assay involves the use of a HIV-1 protease peptide substrate which has been modified to contain a biotin moiety on one side and a fluorescent rep...

Bioorg Med Chem Lett 5: 2897-902 (1995)


BindingDB Entry DOI: 10.7270/Q22F7KMG
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM811
PNG
((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[...)
Show SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CS(=O)(=O)c1ccc3ccccc3c1)NS(C)(=O)=O)[C@@H](C2)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C38H52N4O7S2/c1-38(2,3)40-37(45)34-22-29-16-10-11-17-30(29)23-42(34)24-35(43)32(20-26-12-6-5-7-13-26)39-36(44)33(41-50(4,46)47)25-51(48,49)31-19-18-27-14-8-9-15-28(27)21-31/h5-9,12-15,18-19,21,29-30,32-35,41,43H,10-11,16-17,20,22-25H2,1-4H3,(H,39,44)(H,40,45)/t29-,30+,32-,33+,34-,35+/m0/s1
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Lilly Research Laboratories



Assay Description
Inhibitory activity against HIV-1 protease

Bioorg Med Chem Lett 5: 2897-902 (1995)


BindingDB Entry DOI: 10.7270/Q22F7KMG
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM820
PNG
((3aR,6S,7aS)-N-tert-butyl-5-[(2R,3S)-3-[(2S)-2-ace...)
Show SMILES [H][C@]12CCS[C@@]1([H])C[C@H](N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CS(=O)(=O)c1ccc3ccccc3c1)NC(C)=O)C2)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C37H48N4O6S2/c1-24(42)38-31(23-49(46,47)29-15-14-26-12-8-9-13-27(26)19-29)35(44)39-30(18-25-10-6-5-7-11-25)33(43)22-41-21-28-16-17-48-34(28)20-32(41)36(45)40-37(2,3)4/h5-15,19,28,30-34,43H,16-18,20-23H2,1-4H3,(H,38,42)(H,39,44)(H,40,45)/t28-,30+,31-,32+,33-,34+/m1/s1
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Lilly Research Laboratories



Assay Description
Inhibitory activity against HIV-1 protease

Bioorg Med Chem Lett 5: 2897-902 (1995)


BindingDB Entry DOI: 10.7270/Q22F7KMG
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM811
PNG
((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[...)
Show SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CS(=O)(=O)c1ccc3ccccc3c1)NS(C)(=O)=O)[C@@H](C2)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C38H52N4O7S2/c1-38(2,3)40-37(45)34-22-29-16-10-11-17-30(29)23-42(34)24-35(43)32(20-26-12-6-5-7-13-26)39-36(44)33(41-50(4,46)47)25-51(48,49)31-19-18-27-14-8-9-15-28(27)21-31/h5-9,12-15,18-19,21,29-30,32-35,41,43H,10-11,16-17,20,22-25H2,1-4H3,(H,39,44)(H,40,45)/t29-,30+,32-,33+,34-,35+/m0/s1
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Assay Description
The assay involves the use of a HIV-1 protease peptide substrate which has been modified to contain a biotin moiety on one side and a fluorescent rep...

Bioorg Med Chem Lett 5: 2897-902 (1995)


BindingDB Entry DOI: 10.7270/Q22F7KMG
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM807
PNG
((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-3-[(2S)-3-[(4...)
Show SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CS(=O)c1ccc(F)cc1)NS(C)(=O)=O)[C@@H](C2)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C34H49FN4O6S2/c1-34(2,3)37-33(42)30-19-24-12-8-9-13-25(24)20-39(30)21-31(40)28(18-23-10-6-5-7-11-23)36-32(41)29(38-47(4,44)45)22-46(43)27-16-14-26(35)15-17-27/h5-7,10-11,14-17,24-25,28-31,38,40H,8-9,12-13,18-22H2,1-4H3,(H,36,41)(H,37,42)/t24-,25+,28-,29+,30-,31+,46?/m0/s1
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Lilly Research Laboratories



Assay Description
Inhibitory activity against HIV-1 protease

Bioorg Med Chem Lett 5: 2897-902 (1995)


BindingDB Entry DOI: 10.7270/Q22F7KMG
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM807
PNG
((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-3-[(2S)-3-[(4...)
Show SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CS(=O)c1ccc(F)cc1)NS(C)(=O)=O)[C@@H](C2)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C34H49FN4O6S2/c1-34(2,3)37-33(42)30-19-24-12-8-9-13-25(24)20-39(30)21-31(40)28(18-23-10-6-5-7-11-23)36-32(41)29(38-47(4,44)45)22-46(43)27-16-14-26(35)15-17-27/h5-7,10-11,14-17,24-25,28-31,38,40H,8-9,12-13,18-22H2,1-4H3,(H,36,41)(H,37,42)/t24-,25+,28-,29+,30-,31+,46?/m0/s1
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Assay Description
The assay involves the use of a HIV-1 protease peptide substrate which has been modified to contain a biotin moiety on one side and a fluorescent rep...

Bioorg Med Chem Lett 5: 2897-902 (1995)


BindingDB Entry DOI: 10.7270/Q22F7KMG
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM826
PNG
((3aR,6S,7aS)-N-tert-butyl-5-[(2R,3S)-2-hydroxy-3-[...)
Show SMILES [H][C@]12CCS[C@@]1([H])C[C@H](N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CS(=O)(=O)c1cccc3cccnc13)NS(C)(=O)=O)C2)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C35H47N5O7S3/c1-35(2,3)38-34(43)28-19-30-25(15-17-48-30)20-40(28)21-29(41)26(18-23-10-6-5-7-11-23)37-33(42)27(39-49(4,44)45)22-50(46,47)31-14-8-12-24-13-9-16-36-32(24)31/h5-14,16,25-30,39,41H,15,17-22H2,1-4H3,(H,37,42)(H,38,43)/t25-,26+,27-,28+,29-,30+/m1/s1
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Lilly Research Laboratories



Assay Description
The assay involves the use of a HIV-1 protease peptide substrate which has been modified to contain a biotin moiety on one side and a fluorescent rep...

Bioorg Med Chem Lett 5: 2897-902 (1995)


BindingDB Entry DOI: 10.7270/Q22F7KMG
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM826
PNG
((3aR,6S,7aS)-N-tert-butyl-5-[(2R,3S)-2-hydroxy-3-[...)
Show SMILES [H][C@]12CCS[C@@]1([H])C[C@H](N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CS(=O)(=O)c1cccc3cccnc13)NS(C)(=O)=O)C2)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C35H47N5O7S3/c1-35(2,3)38-34(43)28-19-30-25(15-17-48-30)20-40(28)21-29(41)26(18-23-10-6-5-7-11-23)37-33(42)27(39-49(4,44)45)22-50(46,47)31-14-8-12-24-13-9-16-36-32(24)31/h5-14,16,25-30,39,41H,15,17-22H2,1-4H3,(H,37,42)(H,38,43)/t25-,26+,27-,28+,29-,30+/m1/s1
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Lilly Research Laboratories



Assay Description
Inhibitory activity against HIV-1 protease

Bioorg Med Chem Lett 5: 2897-902 (1995)


BindingDB Entry DOI: 10.7270/Q22F7KMG
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM815
PNG
((3aR,6S,7aS)-N-tert-butyl-5-[(2R,3S)-3-[(2S)-2-ace...)
Show SMILES [H][C@]12CCS[C@@]1([H])C[C@H](N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CS(=O)(=O)c1ccc(F)cc1)NC(C)=O)C2)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C33H45FN4O6S2/c1-21(39)35-27(20-46(43,44)25-12-10-24(34)11-13-25)31(41)36-26(16-22-8-6-5-7-9-22)29(40)19-38-18-23-14-15-45-30(23)17-28(38)32(42)37-33(2,3)4/h5-13,23,26-30,40H,14-20H2,1-4H3,(H,35,39)(H,36,41)(H,37,42)/t23-,26+,27-,28+,29-,30+/m1/s1
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Lilly Research Laboratories



Assay Description
Inhibitory activity against HIV-1 protease

Bioorg Med Chem Lett 5: 2897-902 (1995)


BindingDB Entry DOI: 10.7270/Q22F7KMG
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM815
PNG
((3aR,6S,7aS)-N-tert-butyl-5-[(2R,3S)-3-[(2S)-2-ace...)
Show SMILES [H][C@]12CCS[C@@]1([H])C[C@H](N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CS(=O)(=O)c1ccc(F)cc1)NC(C)=O)C2)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C33H45FN4O6S2/c1-21(39)35-27(20-46(43,44)25-12-10-24(34)11-13-25)31(41)36-26(16-22-8-6-5-7-9-22)29(40)19-38-18-23-14-15-45-30(23)17-28(38)32(42)37-33(2,3)4/h5-13,23,26-30,40H,14-20H2,1-4H3,(H,35,39)(H,36,41)(H,37,42)/t23-,26+,27-,28+,29-,30+/m1/s1
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Lilly Research Laboratories



Assay Description
The assay involves the use of a HIV-1 protease peptide substrate which has been modified to contain a biotin moiety on one side and a fluorescent rep...

Bioorg Med Chem Lett 5: 2897-902 (1995)


BindingDB Entry DOI: 10.7270/Q22F7KMG
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM812
PNG
((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-3-[(2S)-2-ace...)
Show SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CS(=O)(=O)c1ccc3ccccc3c1)NC(C)=O)[C@@H](C2)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C39H52N4O6S/c1-26(44)40-34(25-50(48,49)32-19-18-28-14-8-9-15-29(28)21-32)37(46)41-33(20-27-12-6-5-7-13-27)36(45)24-43-23-31-17-11-10-16-30(31)22-35(43)38(47)42-39(2,3)4/h5-9,12-15,18-19,21,30-31,33-36,45H,10-11,16-17,20,22-25H2,1-4H3,(H,40,44)(H,41,46)(H,42,47)/t30-,31+,33-,34+,35-,36+/m0/s1
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Lilly Research Laboratories



Assay Description
Inhibitory activity against HIV-1 protease

Bioorg Med Chem Lett 5: 2897-902 (1995)


BindingDB Entry DOI: 10.7270/Q22F7KMG
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM812
PNG
((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-3-[(2S)-2-ace...)
Show SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CS(=O)(=O)c1ccc3ccccc3c1)NC(C)=O)[C@@H](C2)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C39H52N4O6S/c1-26(44)40-34(25-50(48,49)32-19-18-28-14-8-9-15-29(28)21-32)37(46)41-33(20-27-12-6-5-7-13-27)36(45)24-43-23-31-17-11-10-16-30(31)22-35(43)38(47)42-39(2,3)4/h5-9,12-15,18-19,21,30-31,33-36,45H,10-11,16-17,20,22-25H2,1-4H3,(H,40,44)(H,41,46)(H,42,47)/t30-,31+,33-,34+,35-,36+/m0/s1
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Assay Description
The assay involves the use of a HIV-1 protease peptide substrate which has been modified to contain a biotin moiety on one side and a fluorescent rep...

Bioorg Med Chem Lett 5: 2897-902 (1995)


BindingDB Entry DOI: 10.7270/Q22F7KMG
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM813
PNG
((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-3-[(2S)-2-ace...)
Show SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CS(=O)(=O)c1cccc3cccnc13)NC(C)=O)[C@@H](C2)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C38H51N5O6S/c1-25(44)40-31(24-50(48,49)34-18-10-16-27-17-11-19-39-35(27)34)36(46)41-30(20-26-12-6-5-7-13-26)33(45)23-43-22-29-15-9-8-14-28(29)21-32(43)37(47)42-38(2,3)4/h5-7,10-13,16-19,28-33,45H,8-9,14-15,20-24H2,1-4H3,(H,40,44)(H,41,46)(H,42,47)/t28-,29+,30-,31+,32-,33+/m0/s1
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Assay Description
The assay involves the use of a HIV-1 protease peptide substrate which has been modified to contain a biotin moiety on one side and a fluorescent rep...

Bioorg Med Chem Lett 5: 2897-902 (1995)


BindingDB Entry DOI: 10.7270/Q22F7KMG
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM813
PNG
((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-3-[(2S)-2-ace...)
Show SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CS(=O)(=O)c1cccc3cccnc13)NC(C)=O)[C@@H](C2)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C38H51N5O6S/c1-25(44)40-31(24-50(48,49)34-18-10-16-27-17-11-19-39-35(27)34)36(46)41-30(20-26-12-6-5-7-13-26)33(45)23-43-22-29-15-9-8-14-28(29)21-32(43)37(47)42-38(2,3)4/h5-7,10-13,16-19,28-33,45H,8-9,14-15,20-24H2,1-4H3,(H,40,44)(H,41,46)(H,42,47)/t28-,29+,30-,31+,32-,33+/m0/s1
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Assay Description
Inhibitory activity against HIV-1 protease

Bioorg Med Chem Lett 5: 2897-902 (1995)


BindingDB Entry DOI: 10.7270/Q22F7KMG
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM822
PNG
((3aR,6S,7aS)-N-tert-butyl-5-[(2R,3R)-2-hydroxy-3-[...)
Show SMILES [H][C@]12CCS[C@@]1([H])C[C@H](N(C[C@@H](O)[C@H](CSc1ccccc1)NC(=O)[C@@H](CS(=O)(=O)c1ccc3ccccc3c1)NC(=O)C(F)(F)F)C2)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C37H45F3N4O6S3/c1-36(2,3)43-34(47)30-18-32-25(15-16-51-32)19-44(30)20-31(45)28(21-52-26-11-5-4-6-12-26)41-33(46)29(42-35(48)37(38,39)40)22-53(49,50)27-14-13-23-9-7-8-10-24(23)17-27/h4-14,17,25,28-32,45H,15-16,18-22H2,1-3H3,(H,41,46)(H,42,48)(H,43,47)/t25-,28+,29-,30+,31-,32+/m1/s1
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Assay Description
The assay involves the use of a HIV-1 protease peptide substrate which has been modified to contain a biotin moiety on one side and a fluorescent rep...

Bioorg Med Chem Lett 5: 2897-902 (1995)


BindingDB Entry DOI: 10.7270/Q22F7KMG
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM822
PNG
((3aR,6S,7aS)-N-tert-butyl-5-[(2R,3R)-2-hydroxy-3-[...)
Show SMILES [H][C@]12CCS[C@@]1([H])C[C@H](N(C[C@@H](O)[C@H](CSc1ccccc1)NC(=O)[C@@H](CS(=O)(=O)c1ccc3ccccc3c1)NC(=O)C(F)(F)F)C2)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C37H45F3N4O6S3/c1-36(2,3)43-34(47)30-18-32-25(15-16-51-32)19-44(30)20-31(45)28(21-52-26-11-5-4-6-12-26)41-33(46)29(42-35(48)37(38,39)40)22-53(49,50)27-14-13-23-9-7-8-10-24(23)17-27/h4-14,17,25,28-32,45H,15-16,18-22H2,1-3H3,(H,41,46)(H,42,48)(H,43,47)/t25-,28+,29-,30+,31-,32+/m1/s1
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Assay Description
Inhibitory activity against HIV-1 protease

Bioorg Med Chem Lett 5: 2897-902 (1995)


BindingDB Entry DOI: 10.7270/Q22F7KMG
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM816
PNG
((3aR,6S,7aS)-N-tert-butyl-5-[(2R,3R)-3-[(2S)-2-ace...)
Show SMILES [H][C@]12CCS[C@@]1([H])C[C@H](N(C[C@@H](O)[C@H](CSc1ccccc1)NC(=O)[C@@H](CS(=O)(=O)c1ccc(F)cc1)NC(C)=O)C2)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C33H45FN4O6S3/c1-21(39)35-27(20-47(43,44)25-12-10-23(34)11-13-25)31(41)36-26(19-46-24-8-6-5-7-9-24)29(40)18-38-17-22-14-15-45-30(22)16-28(38)32(42)37-33(2,3)4/h5-13,22,26-30,40H,14-20H2,1-4H3,(H,35,39)(H,36,41)(H,37,42)/t22-,26+,27-,28+,29-,30+/m1/s1
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Lilly Research Laboratories



Assay Description
Inhibitory activity against HIV-1 protease

Bioorg Med Chem Lett 5: 2897-902 (1995)


BindingDB Entry DOI: 10.7270/Q22F7KMG
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM816
PNG
((3aR,6S,7aS)-N-tert-butyl-5-[(2R,3R)-3-[(2S)-2-ace...)
Show SMILES [H][C@]12CCS[C@@]1([H])C[C@H](N(C[C@@H](O)[C@H](CSc1ccccc1)NC(=O)[C@@H](CS(=O)(=O)c1ccc(F)cc1)NC(C)=O)C2)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C33H45FN4O6S3/c1-21(39)35-27(20-47(43,44)25-12-10-23(34)11-13-25)31(41)36-26(19-46-24-8-6-5-7-9-24)29(40)18-38-17-22-14-15-45-30(22)16-28(38)32(42)37-33(2,3)4/h5-13,22,26-30,40H,14-20H2,1-4H3,(H,35,39)(H,36,41)(H,37,42)/t22-,26+,27-,28+,29-,30+/m1/s1
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Lilly Research Laboratories



Assay Description
The assay involves the use of a HIV-1 protease peptide substrate which has been modified to contain a biotin moiety on one side and a fluorescent rep...

Bioorg Med Chem Lett 5: 2897-902 (1995)


BindingDB Entry DOI: 10.7270/Q22F7KMG
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM808
PNG
((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-3-[(2S)-3-[(4...)
Show SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CS(=O)(=O)c1ccc(F)cc1)NS(C)(=O)=O)[C@@H](C2)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C34H49FN4O7S2/c1-34(2,3)37-33(42)30-19-24-12-8-9-13-25(24)20-39(30)21-31(40)28(18-23-10-6-5-7-11-23)36-32(41)29(38-47(4,43)44)22-48(45,46)27-16-14-26(35)15-17-27/h5-7,10-11,14-17,24-25,28-31,38,40H,8-9,12-13,18-22H2,1-4H3,(H,36,41)(H,37,42)/t24-,25+,28-,29+,30-,31+/m0/s1
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Lilly Research Laboratories



Assay Description
Inhibitory activity against HIV-1 protease

Bioorg Med Chem Lett 5: 2897-902 (1995)


BindingDB Entry DOI: 10.7270/Q22F7KMG
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM808
PNG
((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-3-[(2S)-3-[(4...)
Show SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CS(=O)(=O)c1ccc(F)cc1)NS(C)(=O)=O)[C@@H](C2)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C34H49FN4O7S2/c1-34(2,3)37-33(42)30-19-24-12-8-9-13-25(24)20-39(30)21-31(40)28(18-23-10-6-5-7-11-23)36-32(41)29(38-47(4,43)44)22-48(45,46)27-16-14-26(35)15-17-27/h5-7,10-11,14-17,24-25,28-31,38,40H,8-9,12-13,18-22H2,1-4H3,(H,36,41)(H,37,42)/t24-,25+,28-,29+,30-,31+/m0/s1
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Assay Description
The assay involves the use of a HIV-1 protease peptide substrate which has been modified to contain a biotin moiety on one side and a fluorescent rep...

Bioorg Med Chem Lett 5: 2897-902 (1995)


BindingDB Entry DOI: 10.7270/Q22F7KMG
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM830
PNG
((2S)-N-[(2S,3R)-4-[(tert-butylcarbamoyl)(2-methylp...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CS(=O)c1ccc2ccccc2c1)NS(C)(=O)=O)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C33H46N4O6S2/c1-23(2)20-37(32(40)35-33(3,4)5)21-30(38)28(18-24-12-8-7-9-13-24)34-31(39)29(36-45(6,42)43)22-44(41)27-17-16-25-14-10-11-15-26(25)19-27/h7-17,19,23,28-30,36,38H,18,20-22H2,1-6H3,(H,34,39)(H,35,40)/t28-,29+,30+,44?/m0/s1
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Lilly Research Laboratories



Assay Description
Inhibitory activity against HIV-1 protease

Bioorg Med Chem Lett 5: 2897-902 (1995)


BindingDB Entry DOI: 10.7270/Q22F7KMG
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM830
PNG
((2S)-N-[(2S,3R)-4-[(tert-butylcarbamoyl)(2-methylp...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CS(=O)c1ccc2ccccc2c1)NS(C)(=O)=O)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C33H46N4O6S2/c1-23(2)20-37(32(40)35-33(3,4)5)21-30(38)28(18-24-12-8-7-9-13-24)34-31(39)29(36-45(6,42)43)22-44(41)27-17-16-25-14-10-11-15-26(25)19-27/h7-17,19,23,28-30,36,38H,18,20-22H2,1-6H3,(H,34,39)(H,35,40)/t28-,29+,30+,44?/m0/s1
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Lilly Research Laboratories



Assay Description
The assay involves the use of a HIV-1 protease peptide substrate which has been modified to contain a biotin moiety on one side and a fluorescent rep...

Bioorg Med Chem Lett 5: 2897-902 (1995)


BindingDB Entry DOI: 10.7270/Q22F7KMG
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM809
PNG
((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[...)
Show SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CSc1ccc3ccccc3c1)NS(C)(=O)=O)[C@@H](C2)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C38H52N4O5S2/c1-38(2,3)40-37(45)34-22-29-16-10-11-17-30(29)23-42(34)24-35(43)32(20-26-12-6-5-7-13-26)39-36(44)33(41-49(4,46)47)25-48-31-19-18-27-14-8-9-15-28(27)21-31/h5-9,12-15,18-19,21,29-30,32-35,41,43H,10-11,16-17,20,22-25H2,1-4H3,(H,39,44)(H,40,45)/t29-,30+,32-,33+,34-,35+/m0/s1
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Lilly Research Laboratories



Assay Description
Inhibitory activity against HIV-1 protease

Bioorg Med Chem Lett 5: 2897-902 (1995)


BindingDB Entry DOI: 10.7270/Q22F7KMG
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM809
PNG
((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[...)
Show SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CSc1ccc3ccccc3c1)NS(C)(=O)=O)[C@@H](C2)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C38H52N4O5S2/c1-38(2,3)40-37(45)34-22-29-16-10-11-17-30(29)23-42(34)24-35(43)32(20-26-12-6-5-7-13-26)39-36(44)33(41-49(4,46)47)25-48-31-19-18-27-14-8-9-15-28(27)21-31/h5-9,12-15,18-19,21,29-30,32-35,41,43H,10-11,16-17,20,22-25H2,1-4H3,(H,39,44)(H,40,45)/t29-,30+,32-,33+,34-,35+/m0/s1
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Lilly Research Laboratories



Assay Description
The assay involves the use of a HIV-1 protease peptide substrate which has been modified to contain a biotin moiety on one side and a fluorescent rep...

Bioorg Med Chem Lett 5: 2897-902 (1995)


BindingDB Entry DOI: 10.7270/Q22F7KMG
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM814
PNG
((3S,4aS,8aS)-2-[(2R,3S)-3-[(2S)-3-(benzylsulfanyl)...)
Show SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CSCc1ccccc1)NC(C)=O)[C@@H](C2)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C36H52N4O4S/c1-25(41)37-31(24-45-23-27-15-9-6-10-16-27)34(43)38-30(19-26-13-7-5-8-14-26)33(42)22-40-21-29-18-12-11-17-28(29)20-32(40)35(44)39-36(2,3)4/h5-10,13-16,28-33,42H,11-12,17-24H2,1-4H3,(H,37,41)(H,38,43)(H,39,44)/t28-,29+,30-,31+,32-,33+/m0/s1
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Lilly Research Laboratories



Assay Description
The assay involves the use of a HIV-1 protease peptide substrate which has been modified to contain a biotin moiety on one side and a fluorescent rep...

Bioorg Med Chem Lett 5: 2897-902 (1995)


BindingDB Entry DOI: 10.7270/Q22F7KMG
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM814
PNG
((3S,4aS,8aS)-2-[(2R,3S)-3-[(2S)-3-(benzylsulfanyl)...)
Show SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CSCc1ccccc1)NC(C)=O)[C@@H](C2)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C36H52N4O4S/c1-25(41)37-31(24-45-23-27-15-9-6-10-16-27)34(43)38-30(19-26-13-7-5-8-14-26)33(42)22-40-21-29-18-12-11-17-28(29)20-32(40)35(44)39-36(2,3)4/h5-10,13-16,28-33,42H,11-12,17-24H2,1-4H3,(H,37,41)(H,38,43)(H,39,44)/t28-,29+,30-,31+,32-,33+/m0/s1
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Lilly Research Laboratories



Assay Description
Inhibitory activity against HIV-1 protease

Bioorg Med Chem Lett 5: 2897-902 (1995)


BindingDB Entry DOI: 10.7270/Q22F7KMG
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM818
PNG
((3aR,6S,7aS)-N-tert-butyl-5-[(2R,3R)-3-[(2S)-3-[(4...)
Show SMILES [H][C@]12CCS[C@@]1([H])C[C@H](N(C[C@@H](O)[C@H](CSc1ccccc1)NC(=O)[C@@H](CS(=O)(=O)c1ccc(F)cc1)NC(=O)C(F)(F)F)C2)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C33H42F4N4O6S3/c1-32(2,3)40-30(44)26-15-28-20(13-14-48-28)16-41(26)17-27(42)24(18-49-22-7-5-4-6-8-22)38-29(43)25(39-31(45)33(35,36)37)19-50(46,47)23-11-9-21(34)10-12-23/h4-12,20,24-28,42H,13-19H2,1-3H3,(H,38,43)(H,39,45)(H,40,44)/t20-,24+,25-,26+,27-,28+/m1/s1
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Lilly Research Laboratories



Assay Description
Inhibitory activity against HIV-1 protease

Bioorg Med Chem Lett 5: 2897-902 (1995)


BindingDB Entry DOI: 10.7270/Q22F7KMG
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM828
PNG
((2S)-N-[(2S,3R)-4-[(tert-butylcarbamoyl)(2-methylp...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CS(=O)(=O)c1ccc(F)cc1)NS(C)(=O)=O)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C29H43FN4O7S2/c1-20(2)17-34(28(37)32-29(3,4)5)18-26(35)24(16-21-10-8-7-9-11-21)31-27(36)25(33-42(6,38)39)19-43(40,41)23-14-12-22(30)13-15-23/h7-15,20,24-26,33,35H,16-19H2,1-6H3,(H,31,36)(H,32,37)/t24-,25+,26+/m0/s1
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Lilly Research Laboratories



Assay Description
Inhibitory activity against HIV-1 protease

Bioorg Med Chem Lett 5: 2897-902 (1995)


BindingDB Entry DOI: 10.7270/Q22F7KMG
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM818
PNG
((3aR,6S,7aS)-N-tert-butyl-5-[(2R,3R)-3-[(2S)-3-[(4...)
Show SMILES [H][C@]12CCS[C@@]1([H])C[C@H](N(C[C@@H](O)[C@H](CSc1ccccc1)NC(=O)[C@@H](CS(=O)(=O)c1ccc(F)cc1)NC(=O)C(F)(F)F)C2)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C33H42F4N4O6S3/c1-32(2,3)40-30(44)26-15-28-20(13-14-48-28)16-41(26)17-27(42)24(18-49-22-7-5-4-6-8-22)38-29(43)25(39-31(45)33(35,36)37)19-50(46,47)23-11-9-21(34)10-12-23/h4-12,20,24-28,42H,13-19H2,1-3H3,(H,38,43)(H,39,45)(H,40,44)/t20-,24+,25-,26+,27-,28+/m1/s1
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Assay Description
The assay involves the use of a HIV-1 protease peptide substrate which has been modified to contain a biotin moiety on one side and a fluorescent rep...

Bioorg Med Chem Lett 5: 2897-902 (1995)


BindingDB Entry DOI: 10.7270/Q22F7KMG
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM828
PNG
((2S)-N-[(2S,3R)-4-[(tert-butylcarbamoyl)(2-methylp...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CS(=O)(=O)c1ccc(F)cc1)NS(C)(=O)=O)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C29H43FN4O7S2/c1-20(2)17-34(28(37)32-29(3,4)5)18-26(35)24(16-21-10-8-7-9-11-21)31-27(36)25(33-42(6,38)39)19-43(40,41)23-14-12-22(30)13-15-23/h7-15,20,24-26,33,35H,16-19H2,1-6H3,(H,31,36)(H,32,37)/t24-,25+,26+/m0/s1
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Lilly Research Laboratories



Assay Description
The assay involves the use of a HIV-1 protease peptide substrate which has been modified to contain a biotin moiety on one side and a fluorescent rep...

Bioorg Med Chem Lett 5: 2897-902 (1995)


BindingDB Entry DOI: 10.7270/Q22F7KMG
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM806
PNG
((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-3-[(2S)-3-[(4...)
Show SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CSc1ccc(F)cc1)NS(C)(=O)=O)[C@@H](C2)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C34H49FN4O5S2/c1-34(2,3)37-33(42)30-19-24-12-8-9-13-25(24)20-39(30)21-31(40)28(18-23-10-6-5-7-11-23)36-32(41)29(38-46(4,43)44)22-45-27-16-14-26(35)15-17-27/h5-7,10-11,14-17,24-25,28-31,38,40H,8-9,12-13,18-22H2,1-4H3,(H,36,41)(H,37,42)/t24-,25+,28-,29+,30-,31+/m0/s1
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Lilly Research Laboratories



Assay Description
The assay involves the use of a HIV-1 protease peptide substrate which has been modified to contain a biotin moiety on one side and a fluorescent rep...

Bioorg Med Chem Lett 5: 2897-902 (1995)


BindingDB Entry DOI: 10.7270/Q22F7KMG
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM806
PNG
((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-3-[(2S)-3-[(4...)
Show SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CSc1ccc(F)cc1)NS(C)(=O)=O)[C@@H](C2)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C34H49FN4O5S2/c1-34(2,3)37-33(42)30-19-24-12-8-9-13-25(24)20-39(30)21-31(40)28(18-23-10-6-5-7-11-23)36-32(41)29(38-46(4,43)44)22-45-27-16-14-26(35)15-17-27/h5-7,10-11,14-17,24-25,28-31,38,40H,8-9,12-13,18-22H2,1-4H3,(H,36,41)(H,37,42)/t24-,25+,28-,29+,30-,31+/m0/s1
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Lilly Research Laboratories



Assay Description
Inhibitory activity against HIV-1 protease

Bioorg Med Chem Lett 5: 2897-902 (1995)


BindingDB Entry DOI: 10.7270/Q22F7KMG
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM829
PNG
((2S)-N-[(2S,3R)-4-[(tert-butylcarbamoyl)(2-methylp...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CSc1ccc2ccccc2c1)NS(C)(=O)=O)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C33H46N4O5S2/c1-23(2)20-37(32(40)35-33(3,4)5)21-30(38)28(18-24-12-8-7-9-13-24)34-31(39)29(36-44(6,41)42)22-43-27-17-16-25-14-10-11-15-26(25)19-27/h7-17,19,23,28-30,36,38H,18,20-22H2,1-6H3,(H,34,39)(H,35,40)/t28-,29+,30+/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars
n/an/a 50n/an/an/an/a5.522



Lilly Research Laboratories



Assay Description
The assay involves the use of a HIV-1 protease peptide substrate which has been modified to contain a biotin moiety on one side and a fluorescent rep...

Bioorg Med Chem Lett 5: 2897-902 (1995)


BindingDB Entry DOI: 10.7270/Q22F7KMG
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM829
PNG
((2S)-N-[(2S,3R)-4-[(tert-butylcarbamoyl)(2-methylp...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CSc1ccc2ccccc2c1)NS(C)(=O)=O)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C33H46N4O5S2/c1-23(2)20-37(32(40)35-33(3,4)5)21-30(38)28(18-24-12-8-7-9-13-24)34-31(39)29(36-44(6,41)42)22-43-27-17-16-25-14-10-11-15-26(25)19-27/h7-17,19,23,28-30,36,38H,18,20-22H2,1-6H3,(H,34,39)(H,35,40)/t28-,29+,30+/m0/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars
n/an/a 50n/an/an/an/an/an/a



Lilly Research Laboratories



Assay Description
Inhibitory activity against HIV-1 protease

Bioorg Med Chem Lett 5: 2897-902 (1995)


BindingDB Entry DOI: 10.7270/Q22F7KMG
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM827
PNG
((2S)-N-[(2S,3R)-4-[(tert-butylcarbamoyl)(2-methylp...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CSc1ccc(F)cc1)NS(C)(=O)=O)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C29H43FN4O5S2/c1-20(2)17-34(28(37)32-29(3,4)5)18-26(35)24(16-21-10-8-7-9-11-21)31-27(36)25(33-41(6,38)39)19-40-23-14-12-22(30)13-15-23/h7-15,20,24-26,33,35H,16-19H2,1-6H3,(H,31,36)(H,32,37)/t24-,25+,26+/m0/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars
n/an/a 85n/an/an/an/an/an/a



Lilly Research Laboratories



Assay Description
Inhibitory activity against HIV-1 protease

Bioorg Med Chem Lett 5: 2897-902 (1995)


BindingDB Entry DOI: 10.7270/Q22F7KMG
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM827
PNG
((2S)-N-[(2S,3R)-4-[(tert-butylcarbamoyl)(2-methylp...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CSc1ccc(F)cc1)NS(C)(=O)=O)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C29H43FN4O5S2/c1-20(2)17-34(28(37)32-29(3,4)5)18-26(35)24(16-21-10-8-7-9-11-21)31-27(36)25(33-41(6,38)39)19-40-23-14-12-22(30)13-15-23/h7-15,20,24-26,33,35H,16-19H2,1-6H3,(H,31,36)(H,32,37)/t24-,25+,26+/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars
n/an/a 85n/an/an/an/a5.522



Lilly Research Laboratories



Assay Description
The assay involves the use of a HIV-1 protease peptide substrate which has been modified to contain a biotin moiety on one side and a fluorescent rep...

Bioorg Med Chem Lett 5: 2897-902 (1995)


BindingDB Entry DOI: 10.7270/Q22F7KMG
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%