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Compile Data Set for Download or QSAR

Found 239 hits with Last Name = 'tarpley' and Initial = 'wg'   
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
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM554
PNG
(5-cyano-N-{3-[(1R)-1-[(6R)-4-hydroxy-2-oxo-6-(2-ph...)
Show SMILES CCC[C@@]1(CCc2ccccc2)CC(=O)C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(cn3)C#N)c2)C(=O)O1
Show InChI InChI=1S/C31H33N3O5S/c1-3-16-31(17-15-22-9-6-5-7-10-22)19-27(35)29(30(36)39-31)26(4-2)24-11-8-12-25(18-24)34-40(37,38)28-14-13-23(20-32)21-33-28/h5-14,18,21,26,29,34H,3-4,15-17,19H2,1-2H3/t26-,29?,31-/m1/s1
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0.00700 -63.0n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...


J Med Chem 39: 4349-53 (1996)


Article DOI: 10.1021/jm960541s
BindingDB Entry DOI: 10.7270/Q2HQ3X35
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM558
PNG
(N-{3-[(1R)-1-[(6R)-4-hydroxy-2-oxo-6-(2-phenylethy...)
Show SMILES CCC[C@@]1(CCc2ccccc2)CC(=O)C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(cn3)C(F)(F)F)c2)C(=O)O1
Show InChI InChI=1S/C31H33F3N2O5S/c1-3-16-30(17-15-21-9-6-5-7-10-21)19-26(37)28(29(38)41-30)25(4-2)22-11-8-12-24(18-22)36-42(39,40)27-14-13-23(20-35-27)31(32,33)34/h5-14,18,20,25,28,36H,3-4,15-17,19H2,1-2H3/t25-,28?,30-/m1/s1
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0.00800 -62.7n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...


J Med Chem 39: 4349-53 (1996)


Article DOI: 10.1021/jm960541s
BindingDB Entry DOI: 10.7270/Q2HQ3X35
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM557
PNG
(N-{3-[(1R)-1-[(6S)-4-hydroxy-2-oxo-6-(2-phenylethy...)
Show SMILES CCC[C@]1(CCc2ccccc2)CC(=O)C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(cn3)C(F)(F)F)c2)C(=O)O1
Show InChI InChI=1S/C31H33F3N2O5S/c1-3-16-30(17-15-21-9-6-5-7-10-21)19-26(37)28(29(38)41-30)25(4-2)22-11-8-12-24(18-22)36-42(39,40)27-14-13-23(20-35-27)31(32,33)34/h5-14,18,20,25,28,36H,3-4,15-17,19H2,1-2H3/t25-,28?,30+/m1/s1
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0.0180 -60.7n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...


J Med Chem 39: 4349-53 (1996)


Article DOI: 10.1021/jm960541s
BindingDB Entry DOI: 10.7270/Q2HQ3X35
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM560
PNG
(N-{3-[(1S)-1-[(6R)-4-hydroxy-2-oxo-6-(2-phenylethy...)
Show SMILES CCC[C@@]1(CCc2ccccc2)CC(=O)C([C@@H](CC)c2cccc(NS(=O)(=O)c3ccc(cn3)C(F)(F)F)c2)C(=O)O1
Show InChI InChI=1S/C31H33F3N2O5S/c1-3-16-30(17-15-21-9-6-5-7-10-21)19-26(37)28(29(38)41-30)25(4-2)22-11-8-12-24(18-22)36-42(39,40)27-14-13-23(20-35-27)31(32,33)34/h5-14,18,20,25,28,36H,3-4,15-17,19H2,1-2H3/t25-,28?,30+/m0/s1
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0.0320 -59.3n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...


J Med Chem 39: 4349-53 (1996)


Article DOI: 10.1021/jm960541s
BindingDB Entry DOI: 10.7270/Q2HQ3X35
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM553
PNG
(5-cyano-N-{3-[(1R)-1-[(6S)-4-hydroxy-2-oxo-6-(2-ph...)
Show SMILES CCC[C@]1(CCc2ccccc2)CC(=O)C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(cn3)C#N)c2)C(=O)O1
Show InChI InChI=1S/C31H33N3O5S/c1-3-16-31(17-15-22-9-6-5-7-10-22)19-27(35)29(30(36)39-31)26(4-2)24-11-8-12-25(18-24)34-40(37,38)28-14-13-23(20-32)21-33-28/h5-14,18,21,26,29,34H,3-4,15-17,19H2,1-2H3/t26-,29?,31+/m1/s1
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0.0400 -58.8n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...


J Med Chem 39: 4349-53 (1996)


Article DOI: 10.1021/jm960541s
BindingDB Entry DOI: 10.7270/Q2HQ3X35
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM550
PNG
(N-{3-[(1R)-1-[(6R)-4-hydroxy-2-oxo-6-(2-phenylethy...)
Show SMILES CCC[C@@]1(CCc2ccccc2)CC(=O)C([C@H](CC)c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C(=O)O1
Show InChI InChI=1S/C29H35N3O5S/c1-4-15-29(16-14-21-10-7-6-8-11-21)18-25(33)27(28(34)37-29)24(5-2)22-12-9-13-23(17-22)31-38(35,36)26-19-32(3)20-30-26/h6-13,17,19-20,24,27,31H,4-5,14-16,18H2,1-3H3/t24-,27?,29-/m1/s1
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0.0600 -57.8n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...


J Med Chem 39: 4349-53 (1996)


Article DOI: 10.1021/jm960541s
BindingDB Entry DOI: 10.7270/Q2HQ3X35
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM556
PNG
(5-cyano-N-{3-[(1S)-1-[(6R)-4-hydroxy-2-oxo-6-(2-ph...)
Show SMILES CCC[C@@]1(CCc2ccccc2)CC(=O)C([C@@H](CC)c2cccc(NS(=O)(=O)c3ccc(cn3)C#N)c2)C(=O)O1
Show InChI InChI=1S/C31H33N3O5S/c1-3-16-31(17-15-22-9-6-5-7-10-22)19-27(35)29(30(36)39-31)26(4-2)24-11-8-12-25(18-24)34-40(37,38)28-14-13-23(20-32)21-33-28/h5-14,18,21,26,29,34H,3-4,15-17,19H2,1-2H3/t26-,29?,31+/m0/s1
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0.100 -56.5n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...


J Med Chem 39: 4349-53 (1996)


Article DOI: 10.1021/jm960541s
BindingDB Entry DOI: 10.7270/Q2HQ3X35
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM555
PNG
(5-cyano-N-{3-[(1S)-1-[(6S)-4-hydroxy-2-oxo-6-(2-ph...)
Show SMILES CCC[C@]1(CCc2ccccc2)CC(=O)C([C@@H](CC)c2cccc(NS(=O)(=O)c3ccc(cn3)C#N)c2)C(=O)O1
Show InChI InChI=1S/C31H33N3O5S/c1-3-16-31(17-15-22-9-6-5-7-10-22)19-27(35)29(30(36)39-31)26(4-2)24-11-8-12-25(18-24)34-40(37,38)28-14-13-23(20-32)21-33-28/h5-14,18,21,26,29,34H,3-4,15-17,19H2,1-2H3/t26-,29?,31-/m0/s1
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0.120 -56.1n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...


J Med Chem 39: 4349-53 (1996)


Article DOI: 10.1021/jm960541s
BindingDB Entry DOI: 10.7270/Q2HQ3X35
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM549
PNG
(N-{3-[(1R)-1-[(6S)-4-hydroxy-2-oxo-6-(2-phenylethy...)
Show SMILES CCC[C@]1(CCc2ccccc2)CC(=O)C([C@H](CC)c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C(=O)O1
Show InChI InChI=1S/C29H35N3O5S/c1-4-15-29(16-14-21-10-7-6-8-11-21)18-25(33)27(28(34)37-29)24(5-2)22-12-9-13-23(17-22)31-38(35,36)26-19-32(3)20-30-26/h6-13,17,19-20,24,27,31H,4-5,14-16,18H2,1-3H3/t24-,27?,29+/m1/s1
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0.120 -56.1n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...


J Med Chem 39: 4349-53 (1996)


Article DOI: 10.1021/jm960541s
BindingDB Entry DOI: 10.7270/Q2HQ3X35
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM559
PNG
(N-{3-[(1S)-1-[(6S)-4-hydroxy-2-oxo-6-(2-phenylethy...)
Show SMILES CCC[C@]1(CCc2ccccc2)CC(=O)C([C@@H](CC)c2cccc(NS(=O)(=O)c3ccc(cn3)C(F)(F)F)c2)C(=O)O1
Show InChI InChI=1S/C31H33F3N2O5S/c1-3-16-30(17-15-21-9-6-5-7-10-21)19-26(37)28(29(38)41-30)25(4-2)22-11-8-12-24(18-22)36-42(39,40)27-14-13-23(20-35-27)31(32,33)34/h5-14,18,20,25,28,36H,3-4,15-17,19H2,1-2H3/t25-,28?,30-/m0/s1
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0.220 -54.6n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...


J Med Chem 39: 4349-53 (1996)


Article DOI: 10.1021/jm960541s
BindingDB Entry DOI: 10.7270/Q2HQ3X35
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM552
PNG
(N-{3-[(1S)-1-[(6R)-4-hydroxy-2-oxo-6-(2-phenylethy...)
Show SMILES CCC[C@@]1(CCc2ccccc2)CC(=O)C([C@@H](CC)c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C(=O)O1
Show InChI InChI=1S/C29H35N3O5S/c1-4-15-29(16-14-21-10-7-6-8-11-21)18-25(33)27(28(34)37-29)24(5-2)22-12-9-13-23(17-22)31-38(35,36)26-19-32(3)20-30-26/h6-13,17,19-20,24,27,31H,4-5,14-16,18H2,1-3H3/t24-,27?,29+/m0/s1
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0.300 -53.8n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...


J Med Chem 39: 4349-53 (1996)


Article DOI: 10.1021/jm960541s
BindingDB Entry DOI: 10.7270/Q2HQ3X35
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM551
PNG
(N-{3-[(1S)-1-[(6S)-4-hydroxy-2-oxo-6-(2-phenylethy...)
Show SMILES CCC[C@]1(CCc2ccccc2)CC(=O)C([C@@H](CC)c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C(=O)O1
Show InChI InChI=1S/C29H35N3O5S/c1-4-15-29(16-14-21-10-7-6-8-11-21)18-25(33)27(28(34)37-29)24(5-2)22-12-9-13-23(17-22)31-38(35,36)26-19-32(3)20-30-26/h6-13,17,19-20,24,27,31H,4-5,14-16,18H2,1-3H3/t24-,27?,29-/m0/s1
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1 -50.9n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...


J Med Chem 39: 4349-53 (1996)


Article DOI: 10.1021/jm960541s
BindingDB Entry DOI: 10.7270/Q2HQ3X35
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM548
PNG
(CHEMBL21188 | N-(3-{1-[4-hydroxy-2-oxo-6-(2-phenyl...)
Show SMILES CCCC1(CCc2ccccc2)CC(=O)C(C(CC)c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C(=O)O1
Show InChI InChI=1S/C29H35N3O5S/c1-4-15-29(16-14-21-10-7-6-8-11-21)18-25(33)27(28(34)37-29)24(5-2)22-12-9-13-23(17-22)31-38(35,36)26-19-32(3)20-30-26/h6-13,17,19-20,24,27,31H,4-5,14-16,18H2,1-3H3
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1 -50.9n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...


J Med Chem 39: 4349-53 (1996)


Article DOI: 10.1021/jm960541s
BindingDB Entry DOI: 10.7270/Q2HQ3X35
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50212827
PNG
(CHEMBL3350189)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)COc1cccc2ccccc12)C(=O)NCc1ccccn1
Show InChI InChI=1S/C45H61N7O7/c1-5-29(4)40(45(58)48-25-32-18-11-12-21-47-32)52-44(57)39(28(2)3)42(55)41(54)35(22-30-14-7-6-8-15-30)51-43(56)36(23-33-24-46-27-49-33)50-38(53)26-59-37-20-13-17-31-16-9-10-19-34(31)37/h9-13,16-21,24,27-30,35-36,39-42,54-55H,5-8,14-15,22-23,25-26H2,1-4H3,(H,46,49)(H,48,58)(H,50,53)(H,51,56)(H,52,57)/t29-,35-,36-,39+,40-,41+,42+/m0/s1
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<1n/an/an/an/an/an/an/an/a



Upjohn Company

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease


J Med Chem 34: 2344-56 (1991)


Article DOI: 10.1021/jm00112a005
BindingDB Entry DOI: 10.7270/Q20P10ND
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50229416
PNG
(CHEMBL3350192)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)COc1ccccc1)C(=O)NCc1ccccn1
Show InChI InChI=1S/C41H59N7O7/c1-5-27(4)36(41(54)44-23-29-16-12-13-19-43-29)48-40(53)35(26(2)3)38(51)37(50)32(20-28-14-8-6-9-15-28)47-39(52)33(21-30-22-42-25-45-30)46-34(49)24-55-31-17-10-7-11-18-31/h7,10-13,16-19,22,25-28,32-33,35-38,50-51H,5-6,8-9,14-15,20-21,23-24H2,1-4H3,(H,42,45)(H,44,54)(H,46,49)(H,47,52)(H,48,53)/t27-,32-,33-,35+,36-,37+,38+/m0/s1
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2n/an/an/an/an/an/an/an/a



Upjohn Company

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease


J Med Chem 34: 2344-56 (1991)


Article DOI: 10.1021/jm00112a005
BindingDB Entry DOI: 10.7270/Q20P10ND
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM547
PNG
(CHEMBL20846 | N-(3-{1-[4-hydroxy-2-oxo-6-(2-phenyl...)
Show SMILES CCCC1(CCc2ccccc2)CC(=O)C(C(CC)c2cccc(NS(=O)(=O)c3cccc4cccnc34)c2)C(=O)O1
Show InChI InChI=1S/C34H36N2O5S/c1-3-19-34(20-18-24-11-6-5-7-12-24)23-29(37)31(33(38)41-34)28(4-2)26-14-8-16-27(22-26)36-42(39,40)30-17-9-13-25-15-10-21-35-32(25)30/h5-17,21-22,28,31,36H,3-4,18-20,23H2,1-2H3
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3 -48.2n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...


J Med Chem 39: 4349-53 (1996)


Article DOI: 10.1021/jm960541s
BindingDB Entry DOI: 10.7270/Q2HQ3X35
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50046938
PNG
(CHEMBL366392 | N-(4-{1-[(1H-Benzoimidazol-2-ylmeth...)
Show SMILES CCC(C)[C@H](NC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)CCOCCOc1ccccc1)C(=O)NCc1nc2ccccc2[nH]1
Show InChI InChI=1S/C40H59N5O7/c1-5-27(4)36(40(50)41-25-33-42-30-18-12-13-19-31(30)43-33)45-39(49)35(26(2)3)38(48)37(47)32(24-28-14-8-6-9-15-28)44-34(46)20-21-51-22-23-52-29-16-10-7-11-17-29/h7,10-13,16-19,26-28,32,35-38,47-48H,5-6,8-9,14-15,20-25H2,1-4H3,(H,41,50)(H,42,43)(H,44,46)(H,45,49)/t27?,32-,35+,36-,37+,38+/m0/s1
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4n/an/an/an/an/an/an/an/a



Upjohn Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease in vitro.


J Med Chem 36: 941-52 (1993)


Article DOI: 10.1021/jm00060a001
BindingDB Entry DOI: 10.7270/Q2VX0H54
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50229415
PNG
(CHEMBL3350190)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CO)C(=O)NCc1ccccn1
Show InChI InChI=1S/C35H55N7O7/c1-5-22(4)30(35(49)38-18-24-13-9-10-14-37-24)42-34(48)29(21(2)3)32(46)31(45)26(15-23-11-7-6-8-12-23)41-33(47)27(40-28(44)19-43)16-25-17-36-20-39-25/h9-10,13-14,17,20-23,26-27,29-32,43,45-46H,5-8,11-12,15-16,18-19H2,1-4H3,(H,36,39)(H,38,49)(H,40,44)(H,41,47)(H,42,48)/t22-,26-,27-,29+,30-,31+,32+/m0/s1
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4n/an/an/an/an/an/an/an/a



Upjohn Company

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease


J Med Chem 34: 2344-56 (1991)


Article DOI: 10.1021/jm00112a005
BindingDB Entry DOI: 10.7270/Q20P10ND
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50000696
PNG
(CHEMBL301833)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)COc1cccc2ccccc12)C(=O)NCc1ccccn1
Show InChI InChI=1S/C42H57N7O7/c1-7-27(6)37(42(55)45-22-29-15-10-11-18-44-29)49-41(54)36(26(4)5)39(52)38(51)32(19-25(2)3)48-40(53)33(20-30-21-43-24-46-30)47-35(50)23-56-34-17-12-14-28-13-8-9-16-31(28)34/h8-18,21,24-27,32-33,36-39,51-52H,7,19-20,22-23H2,1-6H3,(H,43,46)(H,45,55)(H,47,50)(H,48,53)(H,49,54)/t27-,32-,33-,36+,37-,38+,39+/m0/s1
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5n/an/an/an/an/an/an/an/a



Upjohn Company

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease


J Med Chem 34: 2344-56 (1991)


Article DOI: 10.1021/jm00112a005
BindingDB Entry DOI: 10.7270/Q20P10ND
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50046922
PNG
(CHEMBL428804 | N-(4-{1-[(1H-Benzoimidazol-2-ylmeth...)
Show SMILES CCC(C)[C@H](NC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)c1ccccc1OCCOCCOC)C(=O)NCc1nc2ccccc2[nH]1
Show InChI InChI=1S/C41H61N5O8/c1-6-27(4)36(41(51)42-25-34-43-30-17-11-12-18-31(30)44-34)46-40(50)35(26(2)3)38(48)37(47)32(24-28-14-8-7-9-15-28)45-39(49)29-16-10-13-19-33(29)54-23-22-53-21-20-52-5/h10-13,16-19,26-28,32,35-38,47-48H,6-9,14-15,20-25H2,1-5H3,(H,42,51)(H,43,44)(H,45,49)(H,46,50)/t27?,32-,35+,36-,37+,38+/m0/s1
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5n/an/an/an/an/an/an/an/a



Upjohn Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease in vitro.


J Med Chem 36: 941-52 (1993)


Article DOI: 10.1021/jm00060a001
BindingDB Entry DOI: 10.7270/Q2VX0H54
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50046932
PNG
(CHEMBL173255 | N-(4-{1-[(1H-Benzoimidazol-2-ylmeth...)
Show SMILES CCC(C)[C@H](NC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)C(CC1CCCCC1)NC(=O)c1ccccc1OCSc1ccccc1)C(=O)NCc1nc2ccccc2[nH]1
Show InChI InChI=1S/C43H57N5O6S/c1-5-28(4)38(43(53)44-25-36-45-32-21-13-14-22-33(32)46-36)48-42(52)37(27(2)3)40(50)39(49)34(24-29-16-8-6-9-17-29)47-41(51)31-20-12-15-23-35(31)54-26-55-30-18-10-7-11-19-30/h7,10-15,18-23,27-29,34,37-40,49-50H,5-6,8-9,16-17,24-26H2,1-4H3,(H,44,53)(H,45,46)(H,47,51)(H,48,52)/t28?,34?,37-,38+,39-,40-/m1/s1
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5n/an/an/an/an/an/an/an/a



Upjohn Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease in vitro.


J Med Chem 36: 941-52 (1993)


Article DOI: 10.1021/jm00060a001
BindingDB Entry DOI: 10.7270/Q2VX0H54
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50368288
PNG
(CHEMBL1790564 | CHEMBL3350194)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)COc1ccccc1)C(=O)NCc1ccccn1
Show InChI InChI=1S/C38H55N7O7/c1-7-25(6)33(38(51)41-20-26-13-11-12-16-40-26)45-37(50)32(24(4)5)35(48)34(47)29(17-23(2)3)44-36(49)30(18-27-19-39-22-42-27)43-31(46)21-52-28-14-9-8-10-15-28/h8-16,19,22-25,29-30,32-35,47-48H,7,17-18,20-21H2,1-6H3,(H,39,42)(H,41,51)(H,43,46)(H,44,49)(H,45,50)/t25-,29+,30+,32-,33+,34-,35-/m1/s1
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5n/an/an/an/an/an/an/an/a



Upjohn Company

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease


J Med Chem 34: 2344-56 (1991)


Article DOI: 10.1021/jm00112a005
BindingDB Entry DOI: 10.7270/Q20P10ND
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50000794
PNG
(CHEMBL299376)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)COc1cccc2ccccc12)C(=O)NCc1ccccn1
Show InChI InChI=1S/C46H63N7O7/c1-5-30(4)41(46(59)49-26-33-18-11-12-21-48-33)53-44(57)36(22-29(2)3)42(55)43(56)37(23-31-14-7-6-8-15-31)52-45(58)38(24-34-25-47-28-50-34)51-40(54)27-60-39-20-13-17-32-16-9-10-19-35(32)39/h9-13,16-21,25,28-31,36-38,41-43,55-56H,5-8,14-15,22-24,26-27H2,1-4H3,(H,47,50)(H,49,59)(H,51,54)(H,52,58)(H,53,57)/t30-,36+,37-,38-,41-,42+,43+/m0/s1
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5n/an/an/an/an/an/an/an/a



Upjohn Company

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease


J Med Chem 34: 2344-56 (1991)


Article DOI: 10.1021/jm00112a005
BindingDB Entry DOI: 10.7270/Q20P10ND
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM546
PNG
(4-fluoro-N-(3-{1-[4-hydroxy-2-oxo-6-(2-phenylethyl...)
Show SMILES CCCC1(CCc2ccccc2)CC(=O)C(C(CC)c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2)C(=O)O1
Show InChI InChI=1S/C31H34FNO5S/c1-3-18-31(19-17-22-9-6-5-7-10-22)21-28(34)29(30(35)38-31)27(4-2)23-11-8-12-25(20-23)33-39(36,37)26-15-13-24(32)14-16-26/h5-16,20,27,29,33H,3-4,17-19,21H2,1-2H3
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6 -46.5n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...


J Med Chem 39: 4349-53 (1996)


Article DOI: 10.1021/jm960541s
BindingDB Entry DOI: 10.7270/Q2HQ3X35
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50000758
PNG
(CHEMBL48770)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)[C@@H](O)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)COc1cccc2ccccc12)C(=O)NCc1ccccn1
Show InChI InChI=1S/C43H59N7O7/c1-7-28(6)38(43(56)46-23-30-15-10-11-18-45-30)50-41(54)33(19-26(2)3)39(52)40(53)34(20-27(4)5)49-42(55)35(21-31-22-44-25-47-31)48-37(51)24-57-36-17-12-14-29-13-8-9-16-32(29)36/h8-18,22,25-28,33-35,38-40,52-53H,7,19-21,23-24H2,1-6H3,(H,44,47)(H,46,56)(H,48,51)(H,49,55)(H,50,54)/t28-,33+,34-,35-,38-,39+,40+/m0/s1
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7n/an/an/an/an/an/an/an/a



Upjohn Company

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease


J Med Chem 34: 2344-56 (1991)


Article DOI: 10.1021/jm00112a005
BindingDB Entry DOI: 10.7270/Q20P10ND
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM545
PNG
(4-cyano-N-(3-{1-[4-hydroxy-2-oxo-6-(2-phenylethyl)...)
Show SMILES CCCC1(CCc2ccccc2)CC(=O)C(C(CC)c2cccc(NS(=O)(=O)c3ccc(cc3)C#N)c2)C(=O)O1
Show InChI InChI=1S/C32H34N2O5S/c1-3-18-32(19-17-23-9-6-5-7-10-23)21-29(35)30(31(36)39-32)28(4-2)25-11-8-12-26(20-25)34-40(37,38)27-15-13-24(22-33)14-16-27/h5-16,20,28,30,34H,3-4,17-19,21H2,1-2H3
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8 -45.7n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...


J Med Chem 39: 4349-53 (1996)


Article DOI: 10.1021/jm960541s
BindingDB Entry DOI: 10.7270/Q2HQ3X35
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50046940
PNG
(CHEMBL176353 | N-(4-{1-[(1H-Benzoimidazol-2-ylmeth...)
Show SMILES CCC(C)[C@H](NC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)c1ccccc1OCCOc1ccccc1)C(=O)NCc1nc2ccccc2[nH]1
Show InChI InChI=1S/C44H59N5O7/c1-5-29(4)39(44(54)45-27-37-46-33-21-13-14-22-34(33)47-37)49-43(53)38(28(2)3)41(51)40(50)35(26-30-16-8-6-9-17-30)48-42(52)32-20-12-15-23-36(32)56-25-24-55-31-18-10-7-11-19-31/h7,10-15,18-23,28-30,35,38-41,50-51H,5-6,8-9,16-17,24-27H2,1-4H3,(H,45,54)(H,46,47)(H,48,52)(H,49,53)/t29?,35-,38+,39-,40+,41+/m0/s1
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8n/an/an/an/an/an/an/an/a



Upjohn Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease in vitro.


J Med Chem 36: 941-52 (1993)


Article DOI: 10.1021/jm00060a001
BindingDB Entry DOI: 10.7270/Q2VX0H54
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50046941
PNG
(CHEMBL175393 | N-(4-{1-[(1H-Benzoimidazol-2-ylmeth...)
Show SMILES CCC(C)[C@H](NC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)C(CC1CCCCC1)NC(=O)c1ccccc1OCCOCCOCCOC)C(=O)NCc1nc2ccccc2[nH]1
Show InChI InChI=1S/C43H65N5O9/c1-6-29(4)38(43(53)44-27-36-45-32-17-11-12-18-33(32)46-36)48-42(52)37(28(2)3)40(50)39(49)34(26-30-14-8-7-9-15-30)47-41(51)31-16-10-13-19-35(31)57-25-24-56-23-22-55-21-20-54-5/h10-13,16-19,28-30,34,37-40,49-50H,6-9,14-15,20-27H2,1-5H3,(H,44,53)(H,45,46)(H,47,51)(H,48,52)/t29?,34?,37-,38+,39-,40-/m1/s1
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10n/an/an/an/an/an/an/an/a



Upjohn Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease in vitro.


J Med Chem 36: 941-52 (1993)


Article DOI: 10.1021/jm00060a001
BindingDB Entry DOI: 10.7270/Q2VX0H54
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50229414
PNG
(CHEMBL3350191)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CN)C(=O)NCc1ccccn1
Show InChI InChI=1S/C35H56N8O6/c1-5-22(4)30(35(49)39-19-24-13-9-10-14-38-24)43-34(48)29(21(2)3)32(46)31(45)26(15-23-11-7-6-8-12-23)42-33(47)27(41-28(44)17-36)16-25-18-37-20-40-25/h9-10,13-14,18,20-23,26-27,29-32,45-46H,5-8,11-12,15-17,19,36H2,1-4H3,(H,37,40)(H,39,49)(H,41,44)(H,42,47)(H,43,48)/t22-,26-,27-,29+,30-,31+,32+/m0/s1
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11n/an/an/an/an/an/an/an/a



Upjohn Company

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease


J Med Chem 34: 2344-56 (1991)


Article DOI: 10.1021/jm00112a005
BindingDB Entry DOI: 10.7270/Q20P10ND
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50229413
PNG
(CHEMBL3350218)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)COc1cccc2ccccc12)C(=O)NCc1ccccn1
Show InChI InChI=1S/C49H55N7O7/c1-3-32(2)44(49(62)52-29-36-21-12-13-24-51-36)56-47(60)39(25-33-15-6-4-7-16-33)45(58)46(59)40(26-34-17-8-5-9-18-34)55-48(61)41(27-37-28-50-31-53-37)54-43(57)30-63-42-23-14-20-35-19-10-11-22-38(35)42/h4-24,28,31-32,39-41,44-46,58-59H,3,25-27,29-30H2,1-2H3,(H,50,53)(H,52,62)(H,54,57)(H,55,61)(H,56,60)/t32-,39-,40-,41-,44-,45+,46+/m0/s1
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12n/an/an/an/an/an/an/an/a



Upjohn Company

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease


J Med Chem 34: 2344-56 (1991)


Article DOI: 10.1021/jm00112a005
BindingDB Entry DOI: 10.7270/Q20P10ND
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50046920
PNG
(CHEMBL172927 | N-(4-{1-[(1H-Benzoimidazol-2-ylmeth...)
Show SMILES CC(C)[C@H]([C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)c1ccccc1)C(=O)N[C@@H]1C(O)Cc2ccccc12
Show InChI InChI=1S/C31H42N2O5/c1-19(2)26(31(38)33-27-23-16-10-9-15-22(23)18-25(27)34)29(36)28(35)24(17-20-11-5-3-6-12-20)32-30(37)21-13-7-4-8-14-21/h4,7-10,13-16,19-20,24-29,34-36H,3,5-6,11-12,17-18H2,1-2H3,(H,32,37)(H,33,38)/t24-,25?,26+,27-,28+,29+/m0/s1
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16n/an/an/an/an/an/an/an/a



Upjohn Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease in vitro.


J Med Chem 36: 941-52 (1993)


Article DOI: 10.1021/jm00060a001
BindingDB Entry DOI: 10.7270/Q2VX0H54
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM544
PNG
(N-(3-{1-[4-hydroxy-2-oxo-6-(2-phenylethyl)-6-propy...)
Show SMILES CCCC1(CCc2ccccc2)CC(=O)C(C(CC)c2cccc(NS(=O)(=O)c3ccccc3)c2)C(=O)O1
Show InChI InChI=1S/C31H35NO5S/c1-3-19-31(20-18-23-12-7-5-8-13-23)22-28(33)29(30(34)37-31)27(4-2)24-14-11-15-25(21-24)32-38(35,36)26-16-9-6-10-17-26/h5-17,21,27,29,32H,3-4,18-20,22H2,1-2H3
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17 -43.9n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...


J Med Chem 39: 4349-53 (1996)


Article DOI: 10.1021/jm960541s
BindingDB Entry DOI: 10.7270/Q2HQ3X35
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50368830
PNG
(CHEMBL1790518)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)C1CCCCC1)C(=O)NCc1ccccn1
Show InChI InChI=1S/C34H56N4O5/c1-5-23(4)29(34(43)36-21-26-18-12-13-19-35-26)38-33(42)28(22(2)3)31(40)30(39)27(20-24-14-8-6-9-15-24)37-32(41)25-16-10-7-11-17-25/h12-13,18-19,22-25,27-31,39-40H,5-11,14-17,20-21H2,1-4H3,(H,36,43)(H,37,41)(H,38,42)/t23-,27-,28+,29-,30+,31+/m0/s1
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22n/an/an/an/an/an/an/an/a



Upjohn Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease in vitro.


J Med Chem 36: 941-52 (1993)


Article DOI: 10.1021/jm00060a001
BindingDB Entry DOI: 10.7270/Q2VX0H54
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50453058
PNG
(CHEMBL3085447)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)CC1CCCCC1)C(=O)NCc1ccccn1
Show InChI InChI=1S/C35H58N4O5/c1-5-24(4)31(35(44)37-22-27-18-12-13-19-36-27)39-34(43)30(23(2)3)33(42)32(41)28(20-25-14-8-6-9-15-25)38-29(40)21-26-16-10-7-11-17-26/h12-13,18-19,23-26,28,30-33,41-42H,5-11,14-17,20-22H2,1-4H3,(H,37,44)(H,38,40)(H,39,43)/t24-,28-,30+,31-,32+,33+/m0/s1
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22n/an/an/an/an/an/an/an/a



Upjohn Company

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease


J Med Chem 34: 2344-56 (1991)


Article DOI: 10.1021/jm00112a005
BindingDB Entry DOI: 10.7270/Q20P10ND
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50000732
PNG
(CHEMBL432309)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)COc1cccc2ccccc12)C(=O)NCc1ccccn1
Show InChI InChI=1S/C49H67N7O7/c1-3-32(2)44(49(62)52-29-36-21-12-13-24-51-36)56-47(60)39(25-33-15-6-4-7-16-33)45(58)46(59)40(26-34-17-8-5-9-18-34)55-48(61)41(27-37-28-50-31-53-37)54-43(57)30-63-42-23-14-20-35-19-10-11-22-38(35)42/h10-14,19-24,28,31-34,39-41,44-46,58-59H,3-9,15-18,25-27,29-30H2,1-2H3,(H,50,53)(H,52,62)(H,54,57)(H,55,61)(H,56,60)/t32-,39+,40-,41-,44-,45+,46+/m0/s1
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26n/an/an/an/an/an/an/an/a



Upjohn Company

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease


J Med Chem 34: 2344-56 (1991)


Article DOI: 10.1021/jm00112a005
BindingDB Entry DOI: 10.7270/Q20P10ND
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50368283
PNG
(CHEMBL1790565 | CHEMBL3350195)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1
Show InChI InChI=1S/C44H66N8O8/c1-10-28(6)36(42(58)47-24-30-18-14-15-19-46-30)52-41(57)35(27(4)5)38(54)37(53)32(20-26(2)3)49-40(56)34(22-31-23-45-25-48-31)50-39(55)33(21-29-16-12-11-13-17-29)51-43(59)60-44(7,8)9/h11-19,23,25-28,32-38,53-54H,10,20-22,24H2,1-9H3,(H,45,48)(H,47,58)(H,49,56)(H,50,55)(H,51,59)(H,52,57)/t28-,32+,33-,34+,35-,36+,37-,38-/m1/s1
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28n/an/an/an/an/an/an/an/a



Upjohn Company

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease


J Med Chem 34: 2344-56 (1991)


Article DOI: 10.1021/jm00112a005
BindingDB Entry DOI: 10.7270/Q20P10ND
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50368829
PNG
(CHEMBL1790517)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)c1ccccc1)C(=O)NCc1nc2ccccc2[nH]1
Show InChI InChI=1S/C36H51N5O5/c1-5-23(4)31(36(46)37-21-29-38-26-18-12-13-19-27(26)39-29)41-35(45)30(22(2)3)33(43)32(42)28(20-24-14-8-6-9-15-24)40-34(44)25-16-10-7-11-17-25/h7,10-13,16-19,22-24,28,30-33,42-43H,5-6,8-9,14-15,20-21H2,1-4H3,(H,37,46)(H,38,39)(H,40,44)(H,41,45)/t23-,28-,30+,31-,32+,33+/m0/s1
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36n/an/an/an/an/an/an/an/a



Upjohn Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease in vitro.


J Med Chem 36: 941-52 (1993)


Article DOI: 10.1021/jm00060a001
BindingDB Entry DOI: 10.7270/Q2VX0H54
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50046929
PNG
(CHEMBL369428 | N-(4-{1-[(1H-Benzoimidazol-2-ylmeth...)
Show SMILES CCC(C)[C@H](NC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)c1ccc(C)cc1OCCOc1ccccc1)C(=O)NCc1nc2ccccc2[nH]1
Show InChI InChI=1S/C45H61N5O7/c1-6-30(5)40(45(55)46-27-38-47-34-19-13-14-20-35(34)48-38)50-44(54)39(28(2)3)42(52)41(51)36(26-31-15-9-7-10-16-31)49-43(53)33-22-21-29(4)25-37(33)57-24-23-56-32-17-11-8-12-18-32/h8,11-14,17-22,25,28,30-31,36,39-42,51-52H,6-7,9-10,15-16,23-24,26-27H2,1-5H3,(H,46,55)(H,47,48)(H,49,53)(H,50,54)/t30?,36-,39+,40-,41+,42+/m0/s1
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48n/an/an/an/an/an/an/an/a



Upjohn Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease in vitro.


J Med Chem 36: 941-52 (1993)


Article DOI: 10.1021/jm00060a001
BindingDB Entry DOI: 10.7270/Q2VX0H54
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50046934
PNG
(CHEMBL174307 | N-(4-{1-[(1H-Benzoimidazol-2-ylmeth...)
Show SMILES CCC(C)[C@H](NC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)c1ncccc1OCCOCCOC)C(=O)NCc1nc2ccccc2[nH]1
Show InChI InChI=1S/C40H60N6O8/c1-6-26(4)34(39(50)42-24-32-43-28-15-10-11-16-29(28)44-32)46-38(49)33(25(2)3)37(48)36(47)30(23-27-13-8-7-9-14-27)45-40(51)35-31(17-12-18-41-35)54-22-21-53-20-19-52-5/h10-12,15-18,25-27,30,33-34,36-37,47-48H,6-9,13-14,19-24H2,1-5H3,(H,42,50)(H,43,44)(H,45,51)(H,46,49)/t26?,30-,33+,34-,36+,37+/m0/s1
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100n/an/an/an/an/an/an/an/a



Upjohn Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease in vitro.


J Med Chem 36: 941-52 (1993)


Article DOI: 10.1021/jm00060a001
BindingDB Entry DOI: 10.7270/Q2VX0H54
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50046921
PNG
(CHEMBL176737 | N-(4-{1-[(1H-Benzoimidazol-2-ylmeth...)
Show SMILES CCC(C)[C@H](NC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)C(CC1CCCCC1)NC(=O)c1ncccc1OCCOCCOCCOC)C(=O)NCc1nc2ccccc2[nH]1
Show InChI InChI=1S/C42H64N6O9/c1-6-28(4)36(41(52)44-26-34-45-30-15-10-11-16-31(30)46-34)48-40(51)35(27(2)3)39(50)38(49)32(25-29-13-8-7-9-14-29)47-42(53)37-33(17-12-18-43-37)57-24-23-56-22-21-55-20-19-54-5/h10-12,15-18,27-29,32,35-36,38-39,49-50H,6-9,13-14,19-26H2,1-5H3,(H,44,52)(H,45,46)(H,47,53)(H,48,51)/t28?,32?,35-,36+,38-,39-/m1/s1
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100n/an/an/an/an/an/an/an/a



Upjohn Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease in vitro.


J Med Chem 36: 941-52 (1993)


Article DOI: 10.1021/jm00060a001
BindingDB Entry DOI: 10.7270/Q2VX0H54
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50046935
PNG
(CHEMBL367066 | N-(4-{1-[(1H-Benzoimidazol-2-ylmeth...)
Show SMILES CCC(C)[C@H](NC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)C(CC1CCCCC1)NC(=O)c1ncccc1OCSc1ccccc1)C(=O)NCc1nc2ccccc2[nH]1
Show InChI InChI=1S/C42H56N6O6S/c1-5-27(4)36(41(52)44-24-34-45-30-19-12-13-20-31(30)46-34)48-40(51)35(26(2)3)39(50)38(49)32(23-28-15-8-6-9-16-28)47-42(53)37-33(21-14-22-43-37)54-25-55-29-17-10-7-11-18-29/h7,10-14,17-22,26-28,32,35-36,38-39,49-50H,5-6,8-9,15-16,23-25H2,1-4H3,(H,44,52)(H,45,46)(H,47,53)(H,48,51)/t27?,32?,35-,36+,38-,39-/m1/s1
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140n/an/an/an/an/an/an/an/a



Upjohn Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease in vitro.


J Med Chem 36: 941-52 (1993)


Article DOI: 10.1021/jm00060a001
BindingDB Entry DOI: 10.7270/Q2VX0H54
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50046939
PNG
(CHEMBL367712 | N-(4-{1-[(1H-Benzoimidazol-2-ylmeth...)
Show SMILES CCC(C)[C@H](NC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)c1ncccc1OCCOc1ccccc1)C(=O)NCc1nc2ccccc2[nH]1
Show InChI InChI=1S/C43H58N6O7/c1-5-28(4)37(42(53)45-26-35-46-31-19-12-13-20-32(31)47-35)49-41(52)36(27(2)3)40(51)39(50)33(25-29-15-8-6-9-16-29)48-43(54)38-34(21-14-22-44-38)56-24-23-55-30-17-10-7-11-18-30/h7,10-14,17-22,27-29,33,36-37,39-40,50-51H,5-6,8-9,15-16,23-26H2,1-4H3,(H,45,53)(H,46,47)(H,48,54)(H,49,52)/t28?,33-,36+,37-,39+,40+/m0/s1
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>200n/an/an/an/an/an/an/an/a



Upjohn Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease in vitro.


J Med Chem 36: 941-52 (1993)


Article DOI: 10.1021/jm00060a001
BindingDB Entry DOI: 10.7270/Q2VX0H54
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50046923
PNG
(CHEMBL173652 | N-(4-{1-[(1H-Benzoimidazol-2-ylmeth...)
Show SMILES CC(C)[C@H]([C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)c1ncccc1OCCOc1ccccc1)C(=O)N[C@@H]1C(O)Cc2ccccc12
Show InChI InChI=1S/C38H49N3O7/c1-24(2)32(37(45)41-33-28-17-10-9-14-26(28)23-30(33)42)36(44)35(43)29(22-25-12-5-3-6-13-25)40-38(46)34-31(18-11-19-39-34)48-21-20-47-27-15-7-4-8-16-27/h4,7-11,14-19,24-25,29-30,32-33,35-36,42-44H,3,5-6,12-13,20-23H2,1-2H3,(H,40,46)(H,41,45)/t29-,30?,32+,33-,35+,36+/m0/s1
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>200n/an/an/an/an/an/an/an/a



Upjohn Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease in vitro.


J Med Chem 36: 941-52 (1993)


Article DOI: 10.1021/jm00060a001
BindingDB Entry DOI: 10.7270/Q2VX0H54
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50046933
PNG
(CHEMBL176674 | N-(4-{1-[(1H-Benzoimidazol-2-ylmeth...)
Show SMILES COCCOCCOCCOc1cccnc1C(=O)NC(CC1CCCCC1)[C@@H](O)[C@H](O)[C@@H](C(C)C)C(=O)N[C@@H]1C(O)Cc2ccccc12
Show InChI InChI=1S/C37H55N3O9/c1-24(2)31(36(44)40-32-27-13-8-7-12-26(27)23-29(32)41)35(43)34(42)28(22-25-10-5-4-6-11-25)39-37(45)33-30(14-9-15-38-33)49-21-20-48-19-18-47-17-16-46-3/h7-9,12-15,24-25,28-29,31-32,34-35,41-43H,4-6,10-11,16-23H2,1-3H3,(H,39,45)(H,40,44)/t28?,29?,31-,32+,34-,35-/m1/s1
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>200n/an/an/an/an/an/an/an/a



Upjohn Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease in vitro.


J Med Chem 36: 941-52 (1993)


Article DOI: 10.1021/jm00060a001
BindingDB Entry DOI: 10.7270/Q2VX0H54
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50046936
PNG
(CHEMBL355806 | N-(4-{1-[(1H-Benzoimidazol-2-ylmeth...)
Show SMILES COCCOCCOc1cccnc1C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@H](O)[C@@H](C(C)C)C(=O)N[C@@H]1C(O)Cc2ccccc12
Show InChI InChI=1S/C35H51N3O8/c1-22(2)29(34(42)38-30-25-13-8-7-12-24(25)21-27(30)39)33(41)32(40)26(20-23-10-5-4-6-11-23)37-35(43)31-28(14-9-15-36-31)46-19-18-45-17-16-44-3/h7-9,12-15,22-23,26-27,29-30,32-33,39-41H,4-6,10-11,16-21H2,1-3H3,(H,37,43)(H,38,42)/t26-,27?,29+,30-,32+,33+/m0/s1
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>200n/an/an/an/an/an/an/an/a



Upjohn Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease in vitro.


J Med Chem 36: 941-52 (1993)


Article DOI: 10.1021/jm00060a001
BindingDB Entry DOI: 10.7270/Q2VX0H54
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50046924
PNG
(CHEMBL366531 | N-(4-{1-[(1H-Benzoimidazol-2-ylmeth...)
Show SMILES CC(C)[C@H]([C@@H](O)[C@H](O)C(CC1CCCCC1)NC(=O)c1ccccc1OCSc1ccccc1)C(=O)N[C@@H]1C(O)Cc2ccccc12
Show InChI InChI=1S/C38H48N2O6S/c1-24(2)33(38(45)40-34-28-18-10-9-15-26(28)22-31(34)41)36(43)35(42)30(21-25-13-5-3-6-14-25)39-37(44)29-19-11-12-20-32(29)46-23-47-27-16-7-4-8-17-27/h4,7-12,15-20,24-25,30-31,33-36,41-43H,3,5-6,13-14,21-23H2,1-2H3,(H,39,44)(H,40,45)/t30?,31?,33-,34+,35-,36-/m1/s1
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200n/an/an/an/an/an/an/an/a



Upjohn Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease in vitro.


J Med Chem 36: 941-52 (1993)


Article DOI: 10.1021/jm00060a001
BindingDB Entry DOI: 10.7270/Q2VX0H54
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50046927
PNG
(CHEMBL355815 | N-(4-{1-[(1H-Benzoimidazol-2-ylmeth...)
Show SMILES COCCOCCOc1ccccc1C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@H](O)[C@@H](C(C)C)C(=O)N[C@@H]1C(O)Cc2ccccc12
Show InChI InChI=1S/C36H52N2O8/c1-23(2)31(36(43)38-32-26-14-8-7-13-25(26)22-29(32)39)34(41)33(40)28(21-24-11-5-4-6-12-24)37-35(42)27-15-9-10-16-30(27)46-20-19-45-18-17-44-3/h7-10,13-16,23-24,28-29,31-34,39-41H,4-6,11-12,17-22H2,1-3H3,(H,37,42)(H,38,43)/t28-,29?,31+,32-,33+,34+/m0/s1
PDB
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UniProtKB/TrEMBL

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PubMed
200n/an/an/an/an/an/an/an/a



Upjohn Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease in vitro.


J Med Chem 36: 941-52 (1993)


Article DOI: 10.1021/jm00060a001
BindingDB Entry DOI: 10.7270/Q2VX0H54
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50046925
PNG
(CHEMBL367637 | N-(4-{1-[(1H-Benzoimidazol-2-ylmeth...)
Show SMILES CC(C)[C@H]([C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)c1ccccc1OCCOc1ccccc1)C(=O)N[C@@H]1C(O)Cc2ccccc12
Show InChI InChI=1S/C39H50N2O7/c1-25(2)34(39(46)41-35-29-18-10-9-15-27(29)24-32(35)42)37(44)36(43)31(23-26-13-5-3-6-14-26)40-38(45)30-19-11-12-20-33(30)48-22-21-47-28-16-7-4-8-17-28/h4,7-12,15-20,25-26,31-32,34-37,42-44H,3,5-6,13-14,21-24H2,1-2H3,(H,40,45)(H,41,46)/t31-,32?,34+,35-,36+,37+/m0/s1
PDB
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UniProtKB/TrEMBL

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>200n/an/an/an/an/an/an/an/a



Upjohn Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease in vitro.


J Med Chem 36: 941-52 (1993)


Article DOI: 10.1021/jm00060a001
BindingDB Entry DOI: 10.7270/Q2VX0H54
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50046928
PNG
(CHEMBL176613 | N-(4-{1-[(1H-Benzoimidazol-2-ylmeth...)
Show SMILES CC(C)[C@H]([C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)CCOCCOc1ccccc1)C(=O)N[C@@H]1C(O)Cc2ccccc12
Show InChI InChI=1S/C35H50N2O7/c1-23(2)31(35(42)37-32-27-16-10-9-13-25(27)22-29(32)38)34(41)33(40)28(21-24-11-5-3-6-12-24)36-30(39)17-18-43-19-20-44-26-14-7-4-8-15-26/h4,7-10,13-16,23-24,28-29,31-34,38,40-41H,3,5-6,11-12,17-22H2,1-2H3,(H,36,39)(H,37,42)/t28-,29?,31+,32-,33+,34+/m0/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
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PC cid
PC sid
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Article
PubMed
>200n/an/an/an/an/an/an/an/a



Upjohn Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease in vitro.


J Med Chem 36: 941-52 (1993)


Article DOI: 10.1021/jm00060a001
BindingDB Entry DOI: 10.7270/Q2VX0H54
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50046931
PNG
(CHEMBL176840 | N-(4-{1-[(1H-Benzoimidazol-2-ylmeth...)
Show SMILES COCCOCCOCCOc1ccccc1C(=O)NC(CC1CCCCC1)[C@@H](O)[C@H](O)[C@@H](C(C)C)C(=O)N[C@@H]1C(O)Cc2ccccc12
Show InChI InChI=1S/C38H56N2O9/c1-25(2)33(38(45)40-34-28-14-8-7-13-27(28)24-31(34)41)36(43)35(42)30(23-26-11-5-4-6-12-26)39-37(44)29-15-9-10-16-32(29)49-22-21-48-20-19-47-18-17-46-3/h7-10,13-16,25-26,30-31,33-36,41-43H,4-6,11-12,17-24H2,1-3H3,(H,39,44)(H,40,45)/t30?,31?,33-,34+,35-,36-/m1/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
>200n/an/an/an/an/an/an/an/a



Upjohn Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease in vitro.


J Med Chem 36: 941-52 (1993)


Article DOI: 10.1021/jm00060a001
BindingDB Entry DOI: 10.7270/Q2VX0H54
More data for this
Ligand-Target Pair
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