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Compile Data Set for Download or QSAR

Found 27 hits from AIDS Drug Screening and Development Laboratory, SA   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/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)
BDBM50073270
PNG
(CHEMBL333781 | {2-[(1S,3S,4S)-1-Benzyl-3-hydroxy-5...)
Show SMILES O[C@@H](C[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)OCc1ccccn1)[C@H](Cc1ccccc1)NC(=O)OCc1cccnc1
Show InChI InChI=1S/C39H39N5O6/c45-36(35(23-29-14-5-2-6-15-29)44-39(48)49-26-30-16-11-20-40-25-30)24-32(22-28-12-3-1-4-13-28)42-37(46)33-18-7-8-19-34(33)43-38(47)50-27-31-17-9-10-21-41-31/h1-21,25,32,35-36,45H,22-24,26-27H2,(H,42,46)(H,43,47)(H,44,48)/t32-,35-,36-/m0/s1
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0.0100n/an/an/an/an/an/an/an/a



AIDS Drug Screening and Development Laboratory, SA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease


Bioorg Med Chem Lett 8: 3537-42 (1999)


Article DOI: 10.1016/s0960-894x(98)00657-x
BindingDB Entry DOI: 10.7270/Q2HM57MB
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50073266
PNG
(CHEMBL119898 | {2-[(1S,3S,4S)-1-Benzyl-4-((2S,3S)-...)
Show SMILES CCOC(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)OCc1ccccn1
Show InChI InChI=1S/C41H49N5O7/c1-4-28(3)37(46-41(51)52-5-2)39(49)44-35(25-30-18-10-7-11-19-30)36(47)26-32(24-29-16-8-6-9-17-29)43-38(48)33-21-12-13-22-34(33)45-40(50)53-27-31-20-14-15-23-42-31/h6-23,28,32,35-37,47H,4-5,24-27H2,1-3H3,(H,43,48)(H,44,49)(H,45,50)(H,46,51)/t28-,32-,35-,36-,37-/m0/s1
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0.0200n/an/an/an/an/an/an/an/a



AIDS Drug Screening and Development Laboratory, SA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease


Bioorg Med Chem Lett 8: 3537-42 (1999)


Article DOI: 10.1016/s0960-894x(98)00657-x
BindingDB Entry DOI: 10.7270/Q2HM57MB
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50073253
PNG
(CHEMBL278935 | {2-[(1S,3S,4S)-1-Benzyl-3-hydroxy-5...)
Show SMILES O[C@@H](C[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)OCc1ccccn1)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1
Show InChI InChI=1S/C37H37N5O6S/c43-34(33(20-27-13-5-2-6-14-27)42-37(46)48-24-30-22-38-25-49-30)21-29(19-26-11-3-1-4-12-26)40-35(44)31-16-7-8-17-32(31)41-36(45)47-23-28-15-9-10-18-39-28/h1-18,22,25,29,33-34,43H,19-21,23-24H2,(H,40,44)(H,41,45)(H,42,46)/t29-,33-,34-/m0/s1
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0.0300n/an/an/an/an/an/an/an/a



AIDS Drug Screening and Development Laboratory, SA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease


Bioorg Med Chem Lett 8: 3537-42 (1999)


Article DOI: 10.1016/s0960-894x(98)00657-x
BindingDB Entry DOI: 10.7270/Q2HM57MB
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50073250
PNG
(CHEMBL333420 | {2-[(1S,3S,4S)-1-Benzyl-4-((R)-2-et...)
Show SMILES CCOC(=O)N[C@H](C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)OCc1ccccn1
Show InChI InChI=1S/C40H47N5O7/c1-4-51-40(50)45-36(27(2)3)38(48)43-34(24-29-17-9-6-10-18-29)35(46)25-31(23-28-15-7-5-8-16-28)42-37(47)32-20-11-12-21-33(32)44-39(49)52-26-30-19-13-14-22-41-30/h5-22,27,31,34-36,46H,4,23-26H2,1-3H3,(H,42,47)(H,43,48)(H,44,49)(H,45,50)/t31-,34-,35-,36+/m0/s1
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0.0300n/an/an/an/an/an/an/an/a



AIDS Drug Screening and Development Laboratory, SA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease


Bioorg Med Chem Lett 8: 3537-42 (1999)


Article DOI: 10.1016/s0960-894x(98)00657-x
BindingDB Entry DOI: 10.7270/Q2HM57MB
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50073269
PNG
((2-{(1S,3S,4S)-1-Benzyl-3-hydroxy-5-phenyl-4-[(R)-...)
Show SMILES O[C@@H](C[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)OCc1ccccn1)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1CCOC1
Show InChI InChI=1S/C37H40N4O7/c42-34(33(22-27-13-5-2-6-14-27)41-37(45)48-30-18-20-46-25-30)23-29(21-26-11-3-1-4-12-26)39-35(43)31-16-7-8-17-32(31)40-36(44)47-24-28-15-9-10-19-38-28/h1-17,19,29-30,33-34,42H,18,20-25H2,(H,39,43)(H,40,44)(H,41,45)/t29-,30+,33-,34-/m0/s1
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0.0400n/an/an/an/an/an/an/an/a



AIDS Drug Screening and Development Laboratory, SA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease


Bioorg Med Chem Lett 8: 3537-42 (1999)


Article DOI: 10.1016/s0960-894x(98)00657-x
BindingDB Entry DOI: 10.7270/Q2HM57MB
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50073252
PNG
(CHEMBL324157 | {2-[(1S,3S,4S)-1-Benzyl-3-hydroxy-4...)
Show SMILES Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)OCc1ccccn1
Show InChI InChI=1S/C40H40N4O6/c1-27-32(19-12-21-36(27)45)38(47)43-35(24-29-15-6-3-7-16-29)37(46)25-31(23-28-13-4-2-5-14-28)42-39(48)33-18-8-9-20-34(33)44-40(49)50-26-30-17-10-11-22-41-30/h2-22,31,35,37,45-46H,23-26H2,1H3,(H,42,48)(H,43,47)(H,44,49)/t31-,35-,37-/m0/s1
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0.0600n/an/an/an/an/an/an/an/a



AIDS Drug Screening and Development Laboratory, SA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease


Bioorg Med Chem Lett 8: 3537-42 (1999)


Article DOI: 10.1016/s0960-894x(98)00657-x
BindingDB Entry DOI: 10.7270/Q2HM57MB
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50073254
PNG
(Anthranilamide derivative | CHEMBL408110)
Show SMILES O[C@@H]([C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)OCc1ccccn1)[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)OCc1ccccn1
Show InChI InChI=1S/C46H44N6O8/c53-41(39(27-31-15-3-1-4-16-31)49-43(55)35-21-7-9-23-37(35)51-45(57)59-29-33-19-11-13-25-47-33)42(54)40(28-32-17-5-2-6-18-32)50-44(56)36-22-8-10-24-38(36)52-46(58)60-30-34-20-12-14-26-48-34/h1-26,39-42,53-54H,27-30H2,(H,49,55)(H,50,56)(H,51,57)(H,52,58)/t39-,40-,41-,42+/m0/s1
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0.0700n/an/an/an/an/an/an/an/a



AIDS Drug Screening and Development Laboratory, SA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease


Bioorg Med Chem Lett 8: 3537-42 (1999)


Article DOI: 10.1016/s0960-894x(98)00657-x
BindingDB Entry DOI: 10.7270/Q2HM57MB
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50073265
PNG
((2-{(1S,2S,3R,4S)-1-Benzyl-2,3-dihydroxy-5-phenyl-...)
Show SMILES O[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@@H]1CCOC1)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)OCc1ccccn1
Show InChI InChI=1S/C37H40N4O8/c42-33(34(43)32(22-26-13-5-2-6-14-26)41-37(46)49-28-18-20-47-24-28)31(21-25-11-3-1-4-12-25)39-35(44)29-16-7-8-17-30(29)40-36(45)48-23-27-15-9-10-19-38-27/h1-17,19,28,31-34,42-43H,18,20-24H2,(H,39,44)(H,40,45)(H,41,46)/t28-,31+,32+,33+,34-/m1/s1
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0.0700n/an/an/an/an/an/an/an/a



AIDS Drug Screening and Development Laboratory, SA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease


Bioorg Med Chem Lett 8: 3537-42 (1999)


Article DOI: 10.1016/s0960-894x(98)00657-x
BindingDB Entry DOI: 10.7270/Q2HM57MB
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50073268
PNG
(CHEMBL331294 | {2-[(1S,2S,3R,4S)-1-Benzyl-2,3-dihy...)
Show SMILES Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)OCc1ccccn1
Show InChI InChI=1S/C40H40N4O7/c1-26-30(19-12-21-35(26)45)38(48)42-33(23-27-13-4-2-5-14-27)36(46)37(47)34(24-28-15-6-3-7-16-28)43-39(49)31-18-8-9-20-32(31)44-40(50)51-25-29-17-10-11-22-41-29/h2-22,33-34,36-37,45-47H,23-25H2,1H3,(H,42,48)(H,43,49)(H,44,50)/t33-,34-,36+,37-/m0/s1
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0.0900n/an/an/an/an/an/an/an/a



AIDS Drug Screening and Development Laboratory, SA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease


Bioorg Med Chem Lett 8: 3537-42 (1999)


Article DOI: 10.1016/s0960-894x(98)00657-x
BindingDB Entry DOI: 10.7270/Q2HM57MB
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50073263
PNG
(CHEMBL117629 | {2-[(1S,3S,4S)-4-(3-Amino-2-methyl-...)
Show SMILES Cc1c(N)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)OCc1ccccn1
Show InChI InChI=1S/C40H41N5O5/c1-27-32(19-12-20-34(27)41)38(47)44-36(24-29-15-6-3-7-16-29)37(46)25-31(23-28-13-4-2-5-14-28)43-39(48)33-18-8-9-21-35(33)45-40(49)50-26-30-17-10-11-22-42-30/h2-22,31,36-37,46H,23-26,41H2,1H3,(H,43,48)(H,44,47)(H,45,49)/t31-,36-,37-/m0/s1
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0.120n/an/an/an/an/an/an/an/a



AIDS Drug Screening and Development Laboratory, SA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease


Bioorg Med Chem Lett 8: 3537-42 (1999)


Article DOI: 10.1016/s0960-894x(98)00657-x
BindingDB Entry DOI: 10.7270/Q2HM57MB
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50073244
PNG
(CHEMBL332825 | [2-((1S,3S,4S)-1-Benzyl-4-tert-buto...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)OCc1ccccn1
Show InChI InChI=1S/C37H42N4O6/c1-37(2,3)47-36(45)41-32(23-27-16-8-5-9-17-27)33(42)24-29(22-26-14-6-4-7-15-26)39-34(43)30-19-10-11-20-31(30)40-35(44)46-25-28-18-12-13-21-38-28/h4-21,29,32-33,42H,22-25H2,1-3H3,(H,39,43)(H,40,44)(H,41,45)/t29-,32-,33-/m0/s1
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0.130n/an/an/an/an/an/an/an/a



AIDS Drug Screening and Development Laboratory, SA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease


Bioorg Med Chem Lett 8: 3537-42 (1999)


Article DOI: 10.1016/s0960-894x(98)00657-x
BindingDB Entry DOI: 10.7270/Q2HM57MB
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50073262
PNG
(CHEMBL333290 | [2-((1S,2S,3R,4S)-1-Benzyl-4-tert-b...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)OCc1ccccn1
Show InChI InChI=1S/C37H42N4O7/c1-37(2,3)48-36(46)41-31(23-26-16-8-5-9-17-26)33(43)32(42)30(22-25-14-6-4-7-15-25)39-34(44)28-19-10-11-20-29(28)40-35(45)47-24-27-18-12-13-21-38-27/h4-21,30-33,42-43H,22-24H2,1-3H3,(H,39,44)(H,40,45)(H,41,46)/t30-,31-,32-,33+/m0/s1
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0.130n/an/an/an/an/an/an/an/a



AIDS Drug Screening and Development Laboratory, SA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease


Bioorg Med Chem Lett 8: 3537-42 (1999)


Article DOI: 10.1016/s0960-894x(98)00657-x
BindingDB Entry DOI: 10.7270/Q2HM57MB
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50073248
PNG
(CHEMBL119745 | {2-[(1S,3S,4S)-1-Benzyl-3-hydroxy-4...)
Show SMILES Cc1ccccc1C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)OCc1ccccn1
Show InChI InChI=1S/C40H40N4O5/c1-28-14-8-9-20-33(28)38(46)43-36(25-30-17-6-3-7-18-30)37(45)26-32(24-29-15-4-2-5-16-29)42-39(47)34-21-10-11-22-35(34)44-40(48)49-27-31-19-12-13-23-41-31/h2-23,32,36-37,45H,24-27H2,1H3,(H,42,47)(H,43,46)(H,44,48)/t32-,36-,37-/m0/s1
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0.270n/an/an/an/an/an/an/an/a



AIDS Drug Screening and Development Laboratory, SA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease


Bioorg Med Chem Lett 8: 3537-42 (1999)


Article DOI: 10.1016/s0960-894x(98)00657-x
BindingDB Entry DOI: 10.7270/Q2HM57MB
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50073243
PNG
((2-{(1S,2S,3R,4S)-1-Benzyl-2,3-dihydroxy-4-[(isoxa...)
Show SMILES O[C@H]([C@H](Cc1ccccc1)NC(=O)c1ccno1)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)OCc1ccccn1
Show InChI InChI=1S/C36H35N5O7/c42-32(33(43)30(22-25-13-5-2-6-14-25)40-35(45)31-18-20-38-48-31)29(21-24-11-3-1-4-12-24)39-34(44)27-16-7-8-17-28(27)41-36(46)47-23-26-15-9-10-19-37-26/h1-20,29-30,32-33,42-43H,21-23H2,(H,39,44)(H,40,45)(H,41,46)/t29-,30-,32-,33+/m0/s1
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0.400n/an/an/an/an/an/an/an/a



AIDS Drug Screening and Development Laboratory, SA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease


Bioorg Med Chem Lett 8: 3537-42 (1999)


Article DOI: 10.1016/s0960-894x(98)00657-x
BindingDB Entry DOI: 10.7270/Q2HM57MB
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50073249
PNG
(CHEMBL331199 | {2-[(1S,3S,4S)-4-(3-Amino-benzoylam...)
Show SMILES Nc1cccc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)OCc1ccccn1
Show InChI InChI=1S/C39H39N5O5/c40-30-17-11-16-29(24-30)37(46)43-35(23-28-14-5-2-6-15-28)36(45)25-32(22-27-12-3-1-4-13-27)42-38(47)33-19-7-8-20-34(33)44-39(48)49-26-31-18-9-10-21-41-31/h1-21,24,32,35-36,45H,22-23,25-26,40H2,(H,42,47)(H,43,46)(H,44,48)/t32-,35-,36-/m0/s1
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0.400n/an/an/an/an/an/an/an/a



AIDS Drug Screening and Development Laboratory, SA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease


Bioorg Med Chem Lett 8: 3537-42 (1999)


Article DOI: 10.1016/s0960-894x(98)00657-x
BindingDB Entry DOI: 10.7270/Q2HM57MB
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50073259
PNG
(CHEMBL333407 | [2-((1S,2R,3S,4S)-1-Benzyl-4-tert-b...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)OCc1ccccn1
Show InChI InChI=1S/C37H42N4O7/c1-37(2,3)48-36(46)41-31(23-26-16-8-5-9-17-26)33(43)32(42)30(22-25-14-6-4-7-15-25)39-34(44)28-19-10-11-20-29(28)40-35(45)47-24-27-18-12-13-21-38-27/h4-21,30-33,42-43H,22-24H2,1-3H3,(H,39,44)(H,40,45)(H,41,46)/t30-,31-,32+,33-/m0/s1
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0.450n/an/an/an/an/an/an/an/a



AIDS Drug Screening and Development Laboratory, SA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease


Bioorg Med Chem Lett 8: 3537-42 (1999)


Article DOI: 10.1016/s0960-894x(98)00657-x
BindingDB Entry DOI: 10.7270/Q2HM57MB
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50073261
PNG
(CHEMBL116482 | {2-[(1S,2S,3R,4S)-1-Benzyl-2,3-dihy...)
Show SMILES O[C@H]([C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)OCc1ccccn1
Show InChI InChI=1S/C39H38N4O7/c44-30-18-11-16-28(24-30)37(47)41-33(22-26-12-3-1-4-13-26)35(45)36(46)34(23-27-14-5-2-6-15-27)42-38(48)31-19-7-8-20-32(31)43-39(49)50-25-29-17-9-10-21-40-29/h1-21,24,33-36,44-46H,22-23,25H2,(H,41,47)(H,42,48)(H,43,49)/t33-,34-,35+,36-/m0/s1
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0.5n/an/an/an/an/an/an/an/a



AIDS Drug Screening and Development Laboratory, SA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease


Bioorg Med Chem Lett 8: 3537-42 (1999)


Article DOI: 10.1016/s0960-894x(98)00657-x
BindingDB Entry DOI: 10.7270/Q2HM57MB
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50073251
PNG
(CHEMBL118396 | {2-[(1S,3S,4S)-1-Benzyl-3-hydroxy-5...)
Show SMILES O[C@@H](C[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)OCc1ccccn1)[C@H](Cc1ccccc1)NC(=O)OCc1cscn1
Show InChI InChI=1S/C37H37N5O6S/c43-34(33(20-27-13-5-2-6-14-27)42-37(46)48-23-30-24-49-25-39-30)21-29(19-26-11-3-1-4-12-26)40-35(44)31-16-7-8-17-32(31)41-36(45)47-22-28-15-9-10-18-38-28/h1-18,24-25,29,33-34,43H,19-23H2,(H,40,44)(H,41,45)(H,42,46)/t29-,33-,34-/m0/s1
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0.620n/an/an/an/an/an/an/an/a



AIDS Drug Screening and Development Laboratory, SA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease


Bioorg Med Chem Lett 8: 3537-42 (1999)


Article DOI: 10.1016/s0960-894x(98)00657-x
BindingDB Entry DOI: 10.7270/Q2HM57MB
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50073247
PNG
(CHEMBL118513 | {2-[(1S,2S,4S)-1-Benzyl-2-hydroxy-4...)
Show SMILES Cc1c(O)cccc1C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)OCc1ccccn1)Cc1ccccc1
Show InChI InChI=1S/C40H40N4O6/c1-27-32(19-12-21-36(27)45)38(47)42-31(23-28-13-4-2-5-14-28)25-37(46)35(24-29-15-6-3-7-16-29)43-39(48)33-18-8-9-20-34(33)44-40(49)50-26-30-17-10-11-22-41-30/h2-22,31,35,37,45-46H,23-26H2,1H3,(H,42,47)(H,43,48)(H,44,49)/t31-,35-,37-/m0/s1
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0.680n/an/an/an/an/an/an/an/a



AIDS Drug Screening and Development Laboratory, SA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease


Bioorg Med Chem Lett 8: 3537-42 (1999)


Article DOI: 10.1016/s0960-894x(98)00657-x
BindingDB Entry DOI: 10.7270/Q2HM57MB
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50073256
PNG
(CHEMBL122006 | [2-((1S,2S,4S)-1-Benzyl-4-tert-buto...)
Show SMILES CC(C)(C)OC(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)OCc1ccccn1)Cc1ccccc1
Show InChI InChI=1S/C37H42N4O6/c1-37(2,3)47-36(45)39-29(22-26-14-6-4-7-15-26)24-33(42)32(23-27-16-8-5-9-17-27)40-34(43)30-19-10-11-20-31(30)41-35(44)46-25-28-18-12-13-21-38-28/h4-21,29,32-33,42H,22-25H2,1-3H3,(H,39,45)(H,40,43)(H,41,44)/t29-,32-,33-/m0/s1
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0.850n/an/an/an/an/an/an/an/a



AIDS Drug Screening and Development Laboratory, SA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease


Bioorg Med Chem Lett 8: 3537-42 (1999)


Article DOI: 10.1016/s0960-894x(98)00657-x
BindingDB Entry DOI: 10.7270/Q2HM57MB
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50073246
PNG
(CHEMBL333392 | {2-[(1S,3S,4S)-1-Benzyl-3-hydroxy-4...)
Show SMILES O[C@@H](C[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)OCc1ccccn1)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1
Show InChI InChI=1S/C39H38N4O6/c44-32-18-11-16-29(24-32)37(46)42-35(23-28-14-5-2-6-15-28)36(45)25-31(22-27-12-3-1-4-13-27)41-38(47)33-19-7-8-20-34(33)43-39(48)49-26-30-17-9-10-21-40-30/h1-21,24,31,35-36,44-45H,22-23,25-26H2,(H,41,47)(H,42,46)(H,43,48)/t31-,35-,36-/m0/s1
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0.850n/an/an/an/an/an/an/an/a



AIDS Drug Screening and Development Laboratory, SA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease


Bioorg Med Chem Lett 8: 3537-42 (1999)


Article DOI: 10.1016/s0960-894x(98)00657-x
BindingDB Entry DOI: 10.7270/Q2HM57MB
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50073267
PNG
((2-{(1S,3S,4S)-1-Benzyl-3-hydroxy-4-[(isoxazole-5-...)
Show SMILES O[C@@H](C[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)OCc1ccccn1)[C@H](Cc1ccccc1)NC(=O)c1ccno1
Show InChI InChI=1S/C36H35N5O6/c42-32(31(22-26-13-5-2-6-14-26)40-35(44)33-18-20-38-47-33)23-28(21-25-11-3-1-4-12-25)39-34(43)29-16-7-8-17-30(29)41-36(45)46-24-27-15-9-10-19-37-27/h1-20,28,31-32,42H,21-24H2,(H,39,43)(H,40,44)(H,41,45)/t28-,31-,32-/m0/s1
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1.20n/an/an/an/an/an/an/an/a



AIDS Drug Screening and Development Laboratory, SA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease


Bioorg Med Chem Lett 8: 3537-42 (1999)


Article DOI: 10.1016/s0960-894x(98)00657-x
BindingDB Entry DOI: 10.7270/Q2HM57MB
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50073264
PNG
(CHEMBL118531 | {2-[(1S,3S,4S)-4-(4-Amino-benzoylam...)
Show SMILES Nc1ccc(cc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)OCc1ccccn1
Show InChI InChI=1S/C39H39N5O5/c40-30-20-18-29(19-21-30)37(46)43-35(24-28-13-5-2-6-14-28)36(45)25-32(23-27-11-3-1-4-12-27)42-38(47)33-16-7-8-17-34(33)44-39(48)49-26-31-15-9-10-22-41-31/h1-22,32,35-36,45H,23-26,40H2,(H,42,47)(H,43,46)(H,44,48)/t32-,35-,36-/m0/s1
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1.5n/an/an/an/an/an/an/an/a



AIDS Drug Screening and Development Laboratory, SA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease


Bioorg Med Chem Lett 8: 3537-42 (1999)


Article DOI: 10.1016/s0960-894x(98)00657-x
BindingDB Entry DOI: 10.7270/Q2HM57MB
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50073257
PNG
(CHEMBL325499 | {2-[(1S,2R,3S,4S)-1-Benzyl-2,3-dihy...)
Show SMILES O[C@@H]([C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1)[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)OCc1ccccn1
Show InChI InChI=1S/C39H38N4O7/c44-30-18-11-16-28(24-30)37(47)41-33(22-26-12-3-1-4-13-26)35(45)36(46)34(23-27-14-5-2-6-15-27)42-38(48)31-19-7-8-20-32(31)43-39(49)50-25-29-17-9-10-21-40-29/h1-21,24,33-36,44-46H,22-23,25H2,(H,41,47)(H,42,48)(H,43,49)/t33-,34-,35-,36+/m0/s1
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1.70n/an/an/an/an/an/an/an/a



AIDS Drug Screening and Development Laboratory, SA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease


Bioorg Med Chem Lett 8: 3537-42 (1999)


Article DOI: 10.1016/s0960-894x(98)00657-x
BindingDB Entry DOI: 10.7270/Q2HM57MB
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50073255
PNG
((2-{(1S,3S,4S)-1-Benzyl-3-hydroxy-5-phenyl-4-[(thi...)
Show SMILES O[C@@H](C[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)OCc1ccccn1)[C@H](Cc1ccccc1)NC(=O)c1cscn1
Show InChI InChI=1S/C36H35N5O5S/c42-33(31(20-26-13-5-2-6-14-26)40-35(44)32-23-47-24-38-32)21-28(19-25-11-3-1-4-12-25)39-34(43)29-16-7-8-17-30(29)41-36(45)46-22-27-15-9-10-18-37-27/h1-18,23-24,28,31,33,42H,19-22H2,(H,39,43)(H,40,44)(H,41,45)/t28-,31-,33-/m0/s1
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4.70n/an/an/an/an/an/an/an/a



AIDS Drug Screening and Development Laboratory, SA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease


Bioorg Med Chem Lett 8: 3537-42 (1999)


Article DOI: 10.1016/s0960-894x(98)00657-x
BindingDB Entry DOI: 10.7270/Q2HM57MB
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50073258
PNG
(CHEMBL118221 | {2-[(1S,2R,3S,4S)-4-(4-Amino-benzoy...)
Show SMILES Nc1ccc(cc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)OCc1ccccn1
Show InChI InChI=1S/C39H39N5O6/c40-29-20-18-28(19-21-29)37(47)42-33(23-26-11-3-1-4-12-26)35(45)36(46)34(24-27-13-5-2-6-14-27)43-38(48)31-16-7-8-17-32(31)44-39(49)50-25-30-15-9-10-22-41-30/h1-22,33-36,45-46H,23-25,40H2,(H,42,47)(H,43,48)(H,44,49)/t33-,34-,35-,36+/m0/s1
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6.60n/an/an/an/an/an/an/an/a



AIDS Drug Screening and Development Laboratory, SA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease


Bioorg Med Chem Lett 8: 3537-42 (1999)


Article DOI: 10.1016/s0960-894x(98)00657-x
BindingDB Entry DOI: 10.7270/Q2HM57MB
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50073245
PNG
(CHEMBL118362 | {2-[(1S,2S,4S)-1-Benzyl-2-hydroxy-4...)
Show SMILES O[C@@H](C[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1)[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)OCc1ccccn1
Show InChI InChI=1S/C39H38N4O6/c44-32-18-11-16-29(24-32)37(46)41-31(22-27-12-3-1-4-13-27)25-36(45)35(23-28-14-5-2-6-15-28)42-38(47)33-19-7-8-20-34(33)43-39(48)49-26-30-17-9-10-21-40-30/h1-21,24,31,35-36,44-45H,22-23,25-26H2,(H,41,46)(H,42,47)(H,43,48)/t31-,35-,36-/m0/s1
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8.60n/an/an/an/an/an/an/an/a



AIDS Drug Screening and Development Laboratory, SA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease


Bioorg Med Chem Lett 8: 3537-42 (1999)


Article DOI: 10.1016/s0960-894x(98)00657-x
BindingDB Entry DOI: 10.7270/Q2HM57MB
More data for this
Ligand-Target Pair