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Compile Data Set for Download or QSAR

Found 300 hits with Last Name = 'muesing' and Initial = 'ma'   
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
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50061306
PNG
((3S,4aS,8aS)-2-[(2R,3R)-2-Hydroxy-3-(3-hydroxy-2-m...)
Show SMILES Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1
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2n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease


J Med Chem 40: 3979-85 (1998)


Article DOI: 10.1021/jm9704098
BindingDB Entry DOI: 10.7270/Q2V69K71
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50061307
PNG
(AG-1254 | CHEMBL128696 | N-[(1R,2R)-3-(2-tert-Buty...)
Show SMILES Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccc2ccccc2c1)[C@H](O)Cc1ccccc1C(=O)NC(C)(C)C
Show InChI InChI=1S/C33H36N2O4S/c1-21-26(14-9-15-29(21)36)31(38)34-28(20-40-25-17-16-22-10-5-6-11-23(22)18-25)30(37)19-24-12-7-8-13-27(24)32(39)35-33(2,3)4/h5-18,28,30,36-37H,19-20H2,1-4H3,(H,34,38)(H,35,39)/t28-,30+/m0/s1
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3n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease


J Med Chem 40: 3979-85 (1998)


Article DOI: 10.1021/jm9704098
BindingDB Entry DOI: 10.7270/Q2V69K71
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50061308
PNG
((3S,4aS,8aS)-2-[(2R,3S)-2-Hydroxy-3-(3-hydroxy-2-m...)
Show SMILES Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
Show InChI InChI=1S/C32H45N3O4/c1-21-25(15-10-16-28(21)36)30(38)33-26(17-22-11-6-5-7-12-22)29(37)20-35-19-24-14-9-8-13-23(24)18-27(35)31(39)34-32(2,3)4/h5-7,10-12,15-16,23-24,26-27,29,36-37H,8-9,13-14,17-20H2,1-4H3,(H,33,38)(H,34,39)/t23-,24+,26-,27-,29+/m0/s1
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21n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease


J Med Chem 40: 3979-85 (1998)


Article DOI: 10.1021/jm9704098
BindingDB Entry DOI: 10.7270/Q2V69K71
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50061305
PNG
((3S,4aS,8aS)-2-[(2R,3R)-2-Hydroxy-3-(3-hydroxy-2-m...)
Show SMILES Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccc2ccccc2c1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
Show InChI InChI=1S/C36H47N3O4S/c1-23-29(14-9-15-32(23)40)34(42)37-30(22-44-28-17-16-24-10-5-6-11-25(24)18-28)33(41)21-39-20-27-13-8-7-12-26(27)19-31(39)35(43)38-36(2,3)4/h5-6,9-11,14-18,26-27,30-31,33,40-41H,7-8,12-13,19-22H2,1-4H3,(H,37,42)(H,38,43)/t26-,27+,30-,31-,33+/m0/s1
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98n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease


J Med Chem 40: 3979-85 (1998)


Article DOI: 10.1021/jm9704098
BindingDB Entry DOI: 10.7270/Q2V69K71
More data for this
Ligand-Target Pair
HIV-1 Protease


(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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n/an/a<0.200n/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
HIV-1 Protease


(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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n/an/a<0.200n/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
HIV-1 Protease


(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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n/an/a<0.200n/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
Human immunodeficiency virus type 1 protease


(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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n/an/a<0.200n/an/an/an/an/an/a



TBA

Curated by ChEMBL




Bioorg Med Chem Lett 5: 2897-2902 (1995)


Article DOI: 10.1016/0960-894X(95)00508-Q
BindingDB Entry DOI: 10.7270/Q21N814Q
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(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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n/an/a<0.200n/an/an/an/an/an/a



TBA

Curated by ChEMBL




Bioorg Med Chem Lett 5: 2897-2902 (1995)


Article DOI: 10.1016/0960-894X(95)00508-Q
BindingDB Entry DOI: 10.7270/Q21N814Q
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(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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n/an/a<0.200n/an/an/an/an/an/a



TBA

Curated by ChEMBL




Bioorg Med Chem Lett 5: 2897-2902 (1995)


Article DOI: 10.1016/0960-894X(95)00508-Q
BindingDB Entry DOI: 10.7270/Q21N814Q
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(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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n/an/a 0.210n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease


Bioorg Med Chem Lett 5: 2897-2902 (1995)


Article DOI: 10.1016/0960-894X(95)00508-Q
BindingDB Entry DOI: 10.7270/Q21N814Q
More data for this
Ligand-Target Pair
HIV-1 Protease


(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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n/an/a 0.210n/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
HIV-1 Protease


(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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n/an/a 0.220n/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
Human immunodeficiency virus type 1 protease


(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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n/an/a 0.220n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease


Bioorg Med Chem Lett 5: 2897-2902 (1995)


Article DOI: 10.1016/0960-894X(95)00508-Q
BindingDB Entry DOI: 10.7270/Q21N814Q
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9618
PNG
((S)-N-(1S,2R)-[3-[2-[[1,1-Dimethylethyl)amino]carb...)
Show SMILES CC(=O)N[C@H](CS(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)Cc1ccccc1C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C35H40N4O5S/c1-23(40)36-30(22-45(44)32-19-18-25-14-9-11-17-28(25)37-32)34(43)38-29(20-24-12-6-5-7-13-24)31(41)21-26-15-8-10-16-27(26)33(42)39-35(2,3)4/h5-19,29-31,41H,20-22H2,1-4H3,(H,36,40)(H,38,43)(H,39,42)/t29-,30+,31+,45?/m0/s1
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n/an/a 0.25n/an/an/an/a5.537



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...


J Med Chem 39: 96-108 (1996)


Article DOI: 10.1021/jm950576c
BindingDB Entry DOI: 10.7270/Q23R0R3K
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50213827
PNG
(CHEMBL351834)
Show SMILES [H][C@]12CCCC[C@@]1([H])C[C@]([H])(N(C[C@@H](O)[C@H](CSc1ccc3ccccc3c1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc3ccccc3n1)C2)C(=O)NC(C)(C)C
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n/an/a<0.25n/an/an/an/an/an/a



TBA

Curated by ChEMBL




Bioorg Med Chem Lett 5: 715-720 (1995)


Article DOI: 10.1016/0960-894X(95)00101-X
BindingDB Entry DOI: 10.7270/Q2K937HR
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50213826
PNG
(CHEMBL164045)
Show SMILES CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](CSc1ccc2ccccc2c1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
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n/an/a<0.25n/an/an/an/an/an/a



TBA

Curated by ChEMBL




Bioorg Med Chem Lett 5: 715-720 (1995)


Article DOI: 10.1016/0960-894X(95)00101-X
BindingDB Entry DOI: 10.7270/Q2K937HR
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50285971
PNG
(CHEMBL95546 | [(1S,2R)-1-Benzyl-3-((3aR,6S,7aS)-6-...)
Show SMILES CC(C)[C@H]1SCC[C@H]1OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCS[C@H]2C[C@H]1C(=O)NC(C)(C)C
Show InChI InChI=1S/C30H47N3O4S2/c1-19(2)27-25(12-14-39-27)37-29(36)31-22(15-20-9-7-6-8-10-20)24(34)18-33-17-21-11-13-38-26(21)16-23(33)28(35)32-30(3,4)5/h6-10,19,21-27,34H,11-18H2,1-5H3,(H,31,36)(H,32,35)/t21-,22+,23+,24-,25-,26+,27-/m1/s1
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n/an/a 0.260n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of HIV-1 protease.


Bioorg Med Chem Lett 5: 2891-2896 (1995)


Article DOI: 10.1016/0960-894X(95)00507-P
BindingDB Entry DOI: 10.7270/Q25D8RT6
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM318
PNG
((2R,3R)-2-(propan-2-yl)thiolan-3-yl N-[(2S,3R)-4-[...)
Show SMILES [H][C@]12CCS[C@@]1([H])CC(N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1CCS[C@@H]1C(C)C)C2)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C30H47N3O4S2/c1-19(2)27-25(12-14-39-27)37-29(36)31-22(15-20-9-7-6-8-10-20)24(34)18-33-17-21-11-13-38-26(21)16-23(33)28(35)32-30(3,4)5/h6-10,19,21-27,34H,11-18H2,1-5H3,(H,31,36)(H,32,35)/t21-,22+,23?,24-,25-,26+,27-/m1/s1
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n/an/a 0.260n/an/an/an/a5.522



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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: 2891-6 (1995)


BindingDB Entry DOI: 10.7270/Q2PC30JX
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM306
PNG
((2S,3S)-2-methyloxolan-3-yl N-[(2R,3R)-4-[(3aR,7aS...)
Show SMILES [H][C@]12CCS[C@@]1([H])CC(N(C[C@@H](O)[C@H](CSc1ccccc1)NC(=O)O[C@H]1CCO[C@H]1C)C2)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C28H43N3O5S2/c1-18-24(10-12-35-18)36-27(34)29-21(17-38-20-8-6-5-7-9-20)23(32)16-31-15-19-11-13-37-25(19)14-22(31)26(33)30-28(2,3)4/h5-9,18-19,21-25,32H,10-17H2,1-4H3,(H,29,34)(H,30,33)/t18-,19+,21-,22?,23+,24-,25-/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: 2891-6 (1995)


Article DOI: 10.1016/j.bmcl.2005.01.004
BindingDB Entry DOI: 10.7270/Q2T43R7T
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9619
PNG
(D-Cysteine Analog 15b | N-tert-butyl-2-[(2R,3S)-3-...)
Show SMILES CC(=O)N[C@H](CS(=O)(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)Cc1ccccc1C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C35H40N4O6S/c1-23(40)36-30(22-46(44,45)32-19-18-25-14-9-11-17-28(25)37-32)34(43)38-29(20-24-12-6-5-7-13-24)31(41)21-26-15-8-10-16-27(26)33(42)39-35(2,3)4/h5-19,29-31,41H,20-22H2,1-4H3,(H,36,40)(H,38,43)(H,39,42)/t29-,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...


J Med Chem 39: 96-108 (1996)


Article DOI: 10.1021/jm950576c
BindingDB Entry DOI: 10.7270/Q23R0R3K
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50285969
PNG
(CHEMBL99336 | [(1R,2R)-3-((3aR,6S,7aS)-6-tert-Buty...)
Show SMILES C[C@@H]1OCC[C@@H]1OC(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCS[C@H]2C[C@H]1C(=O)NC(C)(C)C
Show InChI InChI=1S/C28H43N3O5S2/c1-18-24(10-12-35-18)36-27(34)29-21(17-38-20-8-6-5-7-9-20)23(32)16-31-15-19-11-13-37-25(19)14-22(31)26(33)30-28(2,3)4/h5-9,18-19,21-25,32H,10-17H2,1-4H3,(H,29,34)(H,30,33)/t18-,19+,21-,22-,23+,24-,25-/m0/s1
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n/an/a 0.280n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of HIV-1 protease.


Bioorg Med Chem Lett 5: 2891-2896 (1995)


Article DOI: 10.1016/0960-894X(95)00507-P
BindingDB Entry DOI: 10.7270/Q25D8RT6
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9641
PNG
((S)-N-(1S,2R)-[3-[2-[[(1,1-Dimethylethyl)amino]car...)
Show SMILES CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CS(=O)(=O)c1ccc2ccccc2c1)NS(C)(=O)=O |r|
Show InChI InChI=1S/C35H41N3O7S2/c1-35(2,3)37-33(40)29-17-11-10-16-27(29)22-32(39)30(20-24-12-6-5-7-13-24)36-34(41)31(38-46(4,42)43)23-47(44,45)28-19-18-25-14-8-9-15-26(25)21-28/h5-19,21,30-32,38-39H,20,22-23H2,1-4H3,(H,36,41)(H,37,40)/t30-,31+,32+/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...


J Med Chem 39: 96-108 (1996)


Article DOI: 10.1021/jm950576c
BindingDB Entry DOI: 10.7270/Q23R0R3K
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50121513
PNG
((3aR,6S,7aS)-5-[(2R,3R)-2-Hydroxy-3-(3-hydroxy-2-m...)
Show SMILES Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCS[C@H]2C[C@H]1C(=O)NC(C)(C)C
Show InChI InChI=1S/C30H41N3O4S2/c1-19-22(11-8-12-25(19)34)28(36)31-23(18-39-21-9-6-5-7-10-21)26(35)17-33-16-20-13-14-38-27(20)15-24(33)29(37)32-30(2,3)4/h5-12,20,23-24,26-27,34-35H,13-18H2,1-4H3,(H,31,36)(H,32,37)/t20-,23+,24+,26-,27+/m1/s1
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n/an/a 0.300n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory concentration required against HIV-1 protease


Bioorg Med Chem Lett 5: 2885-2890 (1995)


Article DOI: 10.1016/0960-894X(95)00506-O
BindingDB Entry DOI: 10.7270/Q2930T45
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9620
PNG
((S)-N-(1S,2R)-[3-[2-[[(1,1-Dimethylethyl)amino]car...)
Show SMILES CC(=O)N[C@H](CS(=O)(=O)c1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)Cc1ccccc1C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C36H41N3O6S/c1-24(40)37-32(23-46(44,45)29-19-18-26-14-8-9-15-27(26)21-29)35(43)38-31(20-25-12-6-5-7-13-25)33(41)22-28-16-10-11-17-30(28)34(42)39-36(2,3)4/h5-19,21,31-33,41H,20,22-23H2,1-4H3,(H,37,40)(H,38,43)(H,39,42)/t31-,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...


J Med Chem 39: 96-108 (1996)


Article DOI: 10.1021/jm950576c
BindingDB Entry DOI: 10.7270/Q23R0R3K
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9648
PNG
((S)-N-(1S,2R)-[3-[2-[[(1,1-Dimethylethyl)amino]car...)
Show SMILES CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CS(=O)(=O)c1ccc(Cl)cc1)NS(C)(=O)=O |r|
Show InChI InChI=1S/C31H38ClN3O7S2/c1-31(2,3)34-29(37)25-13-9-8-12-22(25)19-28(36)26(18-21-10-6-5-7-11-21)33-30(38)27(35-43(4,39)40)20-44(41,42)24-16-14-23(32)15-17-24/h5-17,26-28,35-36H,18-20H2,1-4H3,(H,33,38)(H,34,37)/t26-,27+,28+/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...


J Med Chem 39: 96-108 (1996)


Article DOI: 10.1021/jm950576c
BindingDB Entry DOI: 10.7270/Q23R0R3K
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9636
PNG
((S)-N-(1S,2R)-[3-[2-[[(1,1-Dimethylethyl)amino]car...)
Show SMILES CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CS(=O)c1ccc(F)cc1)NS(C)(=O)=O |r|
Show InChI InChI=1S/C31H38FN3O6S2/c1-31(2,3)34-29(37)25-13-9-8-12-22(25)19-28(36)26(18-21-10-6-5-7-11-21)33-30(38)27(35-43(4,40)41)20-42(39)24-16-14-23(32)15-17-24/h5-17,26-28,35-36H,18-20H2,1-4H3,(H,33,38)(H,34,37)/t26-,27+,28+,42?/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...


J Med Chem 39: 96-108 (1996)


Article DOI: 10.1021/jm950576c
BindingDB Entry DOI: 10.7270/Q23R0R3K
More data for this
Ligand-Target Pair
HIV-1 Protease


(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
Human immunodeficiency virus type 1 protease


(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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n/an/a 0.400n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease


Bioorg Med Chem Lett 5: 2897-2902 (1995)


Article DOI: 10.1016/0960-894X(95)00508-Q
BindingDB Entry DOI: 10.7270/Q21N814Q
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50285976
PNG
(CHEMBL321949 | [(1R,2R)-3-((3aR,6S,7aS)-6-tert-But...)
Show SMILES C[C@H]1[C@H](CCS1(=O)=O)OC(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCS[C@H]2C[C@H]1C(=O)NC(C)(C)C
Show InChI InChI=1S/C28H43N3O6S3/c1-18-24(11-13-40(18,35)36)37-27(34)29-21(17-39-20-8-6-5-7-9-20)23(32)16-31-15-19-10-12-38-25(19)14-22(31)26(33)30-28(2,3)4/h5-9,18-19,21-25,32H,10-17H2,1-4H3,(H,29,34)(H,30,33)/t18-,19+,21-,22-,23+,24-,25-/m0/s1
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n/an/a 0.400n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of HIV-1 protease.


Bioorg Med Chem Lett 5: 2891-2896 (1995)


Article DOI: 10.1016/0960-894X(95)00507-P
BindingDB Entry DOI: 10.7270/Q25D8RT6
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM313
PNG
((2S,3S)-2-methyl-1,1-dioxo--thiolan-3-yl N-[(2R,3R...)
Show SMILES [H][C@]12CCS[C@@]1([H])CC(N(C[C@@H](O)[C@H](CSc1ccccc1)NC(=O)O[C@H]1CCS(=O)(=O)[C@H]1C)C2)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C28H43N3O6S3/c1-18-24(11-13-40(18,35)36)37-27(34)29-21(17-39-20-8-6-5-7-9-20)23(32)16-31-15-19-10-12-38-25(19)14-22(31)26(33)30-28(2,3)4/h5-9,18-19,21-25,32H,10-17H2,1-4H3,(H,29,34)(H,30,33)/t18-,19+,21-,22?,23+,24-,25-/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: 2891-6 (1995)


Article DOI: 10.1016/j.bmcl.2005.01.004
BindingDB Entry DOI: 10.7270/Q2T43R7T
More data for this
Ligand-Target Pair
HIV-1 Protease


(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
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
Human immunodeficiency virus type 1 protease


(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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n/an/a 0.420n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease


Bioorg Med Chem Lett 5: 2897-2902 (1995)


Article DOI: 10.1016/0960-894X(95)00508-Q
BindingDB Entry DOI: 10.7270/Q21N814Q
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM322
PNG
((2R,3R)-1,1-dioxo-2-(propan-2-yl)--thiolan-3-yl N-...)
Show SMILES [H][C@]12CCS[C@@]1([H])CC(N(C[C@@H](O)[C@H](CSc1ccccc1)NC(=O)O[C@@H]1CCS(=O)(=O)[C@@H]1C(C)C)C2)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C30H47N3O6S3/c1-19(2)27-25(12-14-42(27,37)38)39-29(36)31-22(18-41-21-9-7-6-8-10-21)24(34)17-33-16-20-11-13-40-26(20)15-23(33)28(35)32-30(3,4)5/h6-10,19-20,22-27,34H,11-18H2,1-5H3,(H,31,36)(H,32,35)/t20-,22+,23?,24-,25-,26+,27-/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: 2891-6 (1995)


BindingDB Entry DOI: 10.7270/Q2PC30JX
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50285980
PNG
(CHEMBL97585 | LY-326188 | [(1R,2R)-3-((3aR,6S,7aS)...)
Show SMILES CC(C)[C@@H]1[C@@H](CCS1(=O)=O)OC(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCS[C@H]2C[C@H]1C(=O)NC(C)(C)C
Show InChI InChI=1S/C30H47N3O6S3/c1-19(2)27-25(12-14-42(27,37)38)39-29(36)31-22(18-41-21-9-7-6-8-10-21)24(34)17-33-16-20-11-13-40-26(20)15-23(33)28(35)32-30(3,4)5/h6-10,19-20,22-27,34H,11-18H2,1-5H3,(H,31,36)(H,32,35)/t20-,22+,23+,24-,25-,26+,27-/m1/s1
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n/an/a 0.420n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of HIV-1 protease.


Bioorg Med Chem Lett 5: 2891-2896 (1995)


Article DOI: 10.1016/0960-894X(95)00507-P
BindingDB Entry DOI: 10.7270/Q25D8RT6
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9643
PNG
((S)-N-(1S,2R)-[3-[2-[[(1,1-Dimethylethyl)amino]car...)
Show SMILES CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CS(=O)(=O)c1cccc2ccccc12)NS(C)(=O)=O |r|
Show InChI InChI=1S/C35H41N3O7S2/c1-35(2,3)37-33(40)28-19-11-9-16-26(28)22-31(39)29(21-24-13-6-5-7-14-24)36-34(41)30(38-46(4,42)43)23-47(44,45)32-20-12-17-25-15-8-10-18-27(25)32/h5-20,29-31,38-39H,21-23H2,1-4H3,(H,36,41)(H,37,40)/t29-,30+,31+/m0/s1
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n/an/a 0.440n/an/an/an/an/an/a



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...


J Med Chem 39: 96-108 (1996)


Article DOI: 10.1021/jm950576c
BindingDB Entry DOI: 10.7270/Q23R0R3K
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9634
PNG
((S)-N-(1S,2R)-[3-[2-[[1,1-Dimethylethyl)amino]carb...)
Show SMILES CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CS(=O)c1cccc2ccccc12)NS(C)(=O)=O |r|
Show InChI InChI=1S/C35H41N3O6S2/c1-35(2,3)37-33(40)28-19-11-9-16-26(28)22-31(39)29(21-24-13-6-5-7-14-24)36-34(41)30(38-46(4,43)44)23-45(42)32-20-12-17-25-15-8-10-18-27(25)32/h5-20,29-31,38-39H,21-23H2,1-4H3,(H,36,41)(H,37,40)/t29-,30+,31+,45?/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...


J Med Chem 39: 96-108 (1996)


Article DOI: 10.1021/jm950576c
BindingDB Entry DOI: 10.7270/Q23R0R3K
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50285964
PNG
((3aR,6S,7aS)-5-[(2R,3S)-2-Hydroxy-3-(3-hydroxy-2-m...)
Show SMILES Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCS[C@H]2C[C@H]1C(=O)NC(C)(C)C
Show InChI InChI=1S/C30H41N3O4S/c1-19-22(11-8-12-25(19)34)28(36)31-23(15-20-9-6-5-7-10-20)26(35)18-33-17-21-13-14-38-27(21)16-24(33)29(37)32-30(2,3)4/h5-12,21,23-24,26-27,34-35H,13-18H2,1-4H3,(H,31,36)(H,32,37)/t21-,23+,24+,26-,27+/m1/s1
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n/an/a 0.5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory concentration required against HIV-1 protease


Bioorg Med Chem Lett 5: 2885-2890 (1995)


Article DOI: 10.1016/0960-894X(95)00506-O
BindingDB Entry DOI: 10.7270/Q2930T45
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(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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n/an/a 0.5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease


Bioorg Med Chem Lett 5: 2897-2902 (1995)


Article DOI: 10.1016/0960-894X(95)00508-Q
BindingDB Entry DOI: 10.7270/Q21N814Q
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(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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n/an/a 0.5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease


Bioorg Med Chem Lett 5: 2897-2902 (1995)


Article DOI: 10.1016/0960-894X(95)00508-Q
BindingDB Entry DOI: 10.7270/Q21N814Q
More data for this
Ligand-Target Pair
HIV-1 Protease


(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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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
HIV-1 Protease


(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
HIV-1 Protease


(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
Human immunodeficiency virus type 1 protease


(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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n/an/a 0.600n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease


Bioorg Med Chem Lett 5: 2897-2902 (1995)


Article DOI: 10.1016/0960-894X(95)00508-Q
BindingDB Entry DOI: 10.7270/Q21N814Q
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(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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n/an/a 0.710n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease


Bioorg Med Chem Lett 5: 2897-2902 (1995)


Article DOI: 10.1016/0960-894X(95)00508-Q
BindingDB Entry DOI: 10.7270/Q21N814Q
More data for this
Ligand-Target Pair
HIV-1 Protease


(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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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
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50285977
PNG
(CHEMBL99214 | [(1R,2R)-3-((3aR,6S,7aS)-6-tert-Buty...)
Show SMILES C[C@@H]1[C@@H](CCS1(=O)=O)OC(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCS[C@H]2C[C@H]1C(=O)NC(C)(C)C
Show InChI InChI=1S/C28H43N3O6S3/c1-18-24(11-13-40(18,35)36)37-27(34)29-21(17-39-20-8-6-5-7-9-20)23(32)16-31-15-19-10-12-38-25(19)14-22(31)26(33)30-28(2,3)4/h5-9,18-19,21-25,32H,10-17H2,1-4H3,(H,29,34)(H,30,33)/t18-,19-,21+,22+,23-,24-,25+/m1/s1
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n/an/a 0.75n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of HIV-1 protease.


Bioorg Med Chem Lett 5: 2891-2896 (1995)


Article DOI: 10.1016/0960-894X(95)00507-P
BindingDB Entry DOI: 10.7270/Q25D8RT6
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM314
PNG
((2R,3R)-2-methyl-1,1-dioxo--thiolan-3-yl N-[(2R,3R...)
Show SMILES [H][C@]12CCS[C@@]1([H])CC(N(C[C@@H](O)[C@H](CSc1ccccc1)NC(=O)O[C@@H]1CCS(=O)(=O)[C@@H]1C)C2)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C28H43N3O6S3/c1-18-24(11-13-40(18,35)36)37-27(34)29-21(17-39-20-8-6-5-7-9-20)23(32)16-31-15-19-10-12-38-25(19)14-22(31)26(33)30-28(2,3)4/h5-9,18-19,21-25,32H,10-17H2,1-4H3,(H,29,34)(H,30,33)/t18-,19-,21+,22?,23-,24-,25+/m1/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
n/an/a 0.75n/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: 2891-6 (1995)


Article DOI: 10.1016/j.bmcl.2005.01.004
BindingDB Entry DOI: 10.7270/Q2T43R7T
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9645
PNG
((S)-N-(1S,2R)-[3-[2-[[(1,1-Dimethylethyl)amino]car...)
Show SMILES CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CS(=O)(=O)c1ccc(F)cc1)NS(C)(=O)=O |r|
Show InChI InChI=1S/C31H38FN3O7S2/c1-31(2,3)34-29(37)25-13-9-8-12-22(25)19-28(36)26(18-21-10-6-5-7-11-21)33-30(38)27(35-43(4,39)40)20-44(41,42)24-16-14-23(32)15-17-24/h5-17,26-28,35-36H,18-20H2,1-4H3,(H,33,38)(H,34,37)/t26-,27+,28+/m0/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.770n/an/an/an/an/an/a



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...


J Med Chem 39: 96-108 (1996)


Article DOI: 10.1021/jm950576c
BindingDB Entry DOI: 10.7270/Q23R0R3K
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50285982
PNG
(CHEMBL316717 | [(1R,2R)-3-((3aR,6S,7aS)-6-tert-But...)
Show SMILES CC(C)[C@H]1[C@H](CCS1(=O)=O)OC(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCS[C@H]2C[C@H]1C(=O)NC(C)(C)C
Show InChI InChI=1S/C30H47N3O6S3/c1-19(2)27-25(12-14-42(27,37)38)39-29(36)31-22(18-41-21-9-7-6-8-10-21)24(34)17-33-16-20-11-13-40-26(20)15-23(33)28(35)32-30(3,4)5/h6-10,19-20,22-27,34H,11-18H2,1-5H3,(H,31,36)(H,32,35)/t20-,22+,23+,24-,25+,26+,27+/m1/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
n/an/a 0.950n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of HIV-1 protease.


Bioorg Med Chem Lett 5: 2891-2896 (1995)


Article DOI: 10.1016/0960-894X(95)00507-P
BindingDB Entry DOI: 10.7270/Q25D8RT6
More data for this
Ligand-Target Pair
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