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Compile Data Set for Download or QSAR

Found 4595 hits with Last Name = 'strohbach' and Initial = 'jw'   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM1501
PNG
(4-Cyano-N-[3-[1-(5,6,7,8,9,10-hexahydro-4-hydroxy-...)
Show SMILES CCC(c1cccc(NS(=O)(=O)c2ccc(cc2)C#N)c1)c1c(O)c2CCCCCCc2oc1=O
Show InChI InChI=1S/C27H28N2O5S/c1-2-22(25-26(30)23-10-5-3-4-6-11-24(23)34-27(25)31)19-8-7-9-20(16-19)29-35(32,33)21-14-12-18(17-28)13-15-21/h7-9,12-16,22,29-30H,2-6,10-11H2,1H3
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 0.00700n/an/an/an/an/an/an/an/a



Pharmacia and Upjohn

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards HIV protease was determined

J Med Chem 39: 4125-30 (1996)


Article DOI: 10.1021/jm960296c
BindingDB Entry DOI: 10.7270/Q2KH0MFB
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(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 |r|
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
Dimer of Gag-Pol polyprotein [489-587]


(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 |r|
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)
Dimer of Gag-Pol polyprotein [489-587]


(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 |r|
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
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50053910
PNG
(4-Cyano-N-{3-[1-(4-hydroxy-2-oxo-2,5,6,7,8,9-hexah...)
Show SMILES CCC(c1cccc(NS(=O)(=O)c2ccc(cc2)C#N)c1)c1c(O)c2CCCCCc2oc1=O
Show InChI InChI=1S/C26H26N2O5S/c1-2-21(24-25(29)22-9-4-3-5-10-23(22)33-26(24)30)18-7-6-8-19(15-18)28-34(31,32)20-13-11-17(16-27)12-14-20/h6-8,11-15,21,28-29H,2-5,9-10H2,1H3
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 0.0180n/an/an/an/an/an/an/an/a



Pharmacia and Upjohn

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards HIV protease was determined

J Med Chem 39: 4125-30 (1996)


Article DOI: 10.1021/jm960296c
BindingDB Entry DOI: 10.7270/Q2KH0MFB
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(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 |r|
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
Dimer of Gag-Pol polyprotein [489-587]


(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 |r|
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
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50407974
PNG
(CHEMBL2111883)
Show SMILES CCC(C1C(=O)OC2CCCCC2C1=O)c1cccc(NS(=O)(=O)c2ccc(cn2)C#N)c1
Show InChI InChI=1S/C24H25N3O5S/c1-2-18(22-23(28)19-8-3-4-9-20(19)32-24(22)29)16-6-5-7-17(12-16)27-33(30,31)21-11-10-15(13-25)14-26-21/h5-7,10-12,14,18-20,22,27H,2-4,8-9H2,1H3
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 0.0500n/an/an/an/an/an/an/an/a



Pharmacia and Upjohn

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards HIV protease was determined

J Med Chem 39: 4125-30 (1996)


Article DOI: 10.1021/jm960296c
BindingDB Entry DOI: 10.7270/Q2KH0MFB
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(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 |r|
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
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50053916
PNG
(4-Cyano-N-{3-[1-(4-hydroxy-2-oxo-5,6,7,8-tetrahydr...)
Show SMILES CCC(c1cccc(NS(=O)(=O)c2ccc(cc2)C#N)c1)c1c(O)c2CCCCc2oc1=O
Show InChI InChI=1S/C25H24N2O5S/c1-2-20(23-24(28)21-8-3-4-9-22(21)32-25(23)29)17-6-5-7-18(14-17)27-33(30,31)19-12-10-16(15-26)11-13-19/h5-7,10-14,20,27-28H,2-4,8-9H2,1H3
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 0.0650n/an/an/an/an/an/an/an/a



Pharmacia and Upjohn

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards HIV protease was determined

J Med Chem 39: 4125-30 (1996)


Article DOI: 10.1021/jm960296c
BindingDB Entry DOI: 10.7270/Q2KH0MFB
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50053912
PNG
(5-Cyano-pyridine-2-sulfonic acid {3-[1-(4-hydroxy-...)
Show SMILES CCC(c1cccc(NS(=O)(=O)c2ccc(cn2)C#N)c1)c1c(O)c2CCCc2oc1=O
Show InChI InChI=1S/C23H21N3O5S/c1-2-17(21-22(27)18-7-4-8-19(18)31-23(21)28)15-5-3-6-16(11-15)26-32(29,30)20-10-9-14(12-24)13-25-20/h3,5-6,9-11,13,17,26-27H,2,4,7-8H2,1H3
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 0.0750n/an/an/an/an/an/an/an/a



Pharmacia and Upjohn

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards HIV protease was determined

J Med Chem 39: 4125-30 (1996)


Article DOI: 10.1021/jm960296c
BindingDB Entry DOI: 10.7270/Q2KH0MFB
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(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 |r|
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
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM1018
PNG
(5-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(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
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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 41: 3467-76 (1998)


Article DOI: 10.1021/jm9802158
BindingDB Entry DOI: 10.7270/Q2S180P3
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM1018
PNG
(5-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(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
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 0.100n/an/an/an/an/an/an/an/a



Pharmacia & Upjohn

Curated by ChEMBL


Assay Description
Compound was evaluated for in vitro inhibition of human immunodeficiency virus type 1 (HIV-1) Protease

Bioorg Med Chem Lett 8: 1237-42 (1999)


BindingDB Entry DOI: 10.7270/Q2K64H7T
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50070300
PNG
(2N-[3-(1-{2-[3-(5-cyano-2-pyridylsulfonamido)pheny...)
Show SMILES CCC(C1C(=O)CC(CC)(OC1=O)c1cccc(NS(=O)(=O)c2ccc(cn2)C#N)c1)c1cccc(NS(=O)(=O)c2ccc(cn2)C#N)c1
Show InChI InChI=1S/C34H30N6O7S2/c1-3-28(24-7-5-9-26(15-24)39-48(43,44)30-13-11-22(18-35)20-37-30)32-29(41)17-34(4-2,47-33(32)42)25-8-6-10-27(16-25)40-49(45,46)31-14-12-23(19-36)21-38-31/h5-16,20-21,28,32,39-40H,3-4,17H2,1-2H3
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 0.100n/an/an/an/an/an/an/an/a



Pharmacia & Upjohn

Curated by ChEMBL


Assay Description
Compound was evaluated for in vitro inhibition of human immunodeficiency virus type 1 (HIV-1) Protease

Bioorg Med Chem Lett 8: 1237-42 (1999)


BindingDB Entry DOI: 10.7270/Q2K64H7T
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(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 |r|
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
Dimer of Gag-Pol polyprotein [489-587]


(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 |r|
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
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50053904
PNG
(4-Cyano-N-{3-[1-(4-hydroxy-2-oxo-2,4a,5,6,7,7a-hex...)
Show SMILES CCC(C1C(=O)OC2CCCC2C1=O)c1cccc(NS(=O)(=O)c2ccc(cc2)C#N)c1
Show InChI InChI=1S/C24H24N2O5S/c1-2-19(22-23(27)20-7-4-8-21(20)31-24(22)28)16-5-3-6-17(13-16)26-32(29,30)18-11-9-15(14-25)10-12-18/h3,5-6,9-13,19-22,26H,2,4,7-8H2,1H3
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 0.147n/an/an/an/an/an/an/an/a



Pharmacia and Upjohn

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards HIV protease was determined

J Med Chem 39: 4125-30 (1996)


Article DOI: 10.1021/jm960296c
BindingDB Entry DOI: 10.7270/Q2KH0MFB
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50053906
PNG
(4-Cyano-N-{3-[1-(4-hydroxy-2-oxo-4a,5,6,7,8,9,10,1...)
Show SMILES CCC(C1C(=O)OC2CCCCCCC2C1=O)c1cccc(NS(=O)(=O)c2ccc(cc2)C#N)c1
Show InChI InChI=1S/C27H30N2O5S/c1-2-22(25-26(30)23-10-5-3-4-6-11-24(23)34-27(25)31)19-8-7-9-20(16-19)29-35(32,33)21-14-12-18(17-28)13-15-21/h7-9,12-16,22-25,29H,2-6,10-11H2,1H3
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 0.175n/an/an/an/an/an/an/an/a



Pharmacia and Upjohn

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards HIV protease was determined

J Med Chem 39: 4125-30 (1996)


Article DOI: 10.1021/jm960296c
BindingDB Entry DOI: 10.7270/Q2KH0MFB
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50053918
PNG
(4-Cyano-N-{3-[1-(4-hydroxy-2-oxo-2,4a,5,6,7,8,9,9a...)
Show SMILES CCC(C1C(=O)OC2CCCCCC2C1=O)c1cccc(NS(=O)(=O)c2ccc(cc2)C#N)c1
Show InChI InChI=1S/C26H28N2O5S/c1-2-21(24-25(29)22-9-4-3-5-10-23(22)33-26(24)30)18-7-6-8-19(15-18)28-34(31,32)20-13-11-17(16-27)12-14-20/h6-8,11-15,21-24,28H,2-5,9-10H2,1H3
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 0.190n/an/an/an/an/an/an/an/a



Pharmacia and Upjohn

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards HIV protease was determined

J Med Chem 39: 4125-30 (1996)


Article DOI: 10.1021/jm960296c
BindingDB Entry DOI: 10.7270/Q2KH0MFB
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50053908
PNG
(4-Cyano-N-{3-[1-(4-hydroxy-2-oxo-4a,5,6,7,8,9,10,1...)
Show SMILES CC(C)(C)C(C1C(=O)OC2CCCCCCC2C1=O)c1cccc(NS(=O)(=O)c2ccc(cc2)C#N)c1
Show InChI InChI=1S/C29H34N2O5S/c1-29(2,3)26(25-27(32)23-11-6-4-5-7-12-24(23)36-28(25)33)20-9-8-10-21(17-20)31-37(34,35)22-15-13-19(18-30)14-16-22/h8-10,13-17,23-26,31H,4-7,11-12H2,1-3H3
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 0.200n/an/an/an/an/an/an/an/a



Pharmacia and Upjohn

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards HIV protease was determined

J Med Chem 39: 4125-30 (1996)


Article DOI: 10.1021/jm960296c
BindingDB Entry DOI: 10.7270/Q2KH0MFB
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM1023
PNG
(5-amino-N-(3-{1-[4-hydroxy-2-oxo-6-(2-phenylethyl)...)
Show SMILES CCCC1(CCc2ccccc2)CC(=O)C(C(c2cccc(NS(=O)(=O)c3ccc(N)cn3)c2)C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C32H39N3O5S/c1-5-17-32(18-16-22-10-7-6-8-11-22)20-26(36)28(30(37)40-32)29(31(2,3)4)23-12-9-13-25(19-23)35-41(38,39)27-15-14-24(33)21-34-27/h6-15,19,21,28-29,35H,5,16-18,20,33H2,1-4H3
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 0.200 -54.8n/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 41: 3467-76 (1998)


Article DOI: 10.1021/jm9802158
BindingDB Entry DOI: 10.7270/Q2S180P3
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(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 |r|
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
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50053919
PNG
(4-Cyano-N-{3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10,11,1...)
Show SMILES CCC(c1cccc(NS(=O)(=O)c2ccc(cc2)C#N)c1)c1c(O)c2CCCCCCCCc2oc1=O
Show InChI InChI=1S/C29H32N2O5S/c1-2-24(27-28(32)25-12-7-5-3-4-6-8-13-26(25)36-29(27)33)21-10-9-11-22(18-21)31-37(34,35)23-16-14-20(19-30)15-17-23/h9-11,14-18,24,31-32H,2-8,12-13H2,1H3
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 0.25n/an/an/an/an/an/an/an/a



Pharmacia and Upjohn

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards HIV protease was determined

J Med Chem 39: 4125-30 (1996)


Article DOI: 10.1021/jm960296c
BindingDB Entry DOI: 10.7270/Q2KH0MFB
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(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 |r|
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
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM1179
PNG
(N-[3-[Cyclopropyl[4-hydroxy-2-oxo-6-[1-[(tetrahydr...)
Show SMILES CCC(CC1CCOCC1)c1cc(O)c(C(C2CC2)c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)c(=O)o1
Show InChI InChI=1S/C28H35N3O6S/c1-3-19(13-18-9-11-36-12-10-18)24-15-23(32)27(28(33)37-24)26(20-7-8-20)21-5-4-6-22(14-21)30-38(34,35)25-16-31(2)17-29-25/h4-6,14-20,26,30,32H,3,7-13H2,1-2H3
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 0.480 -52.7n/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: 2400-10 (1996)


Article DOI: 10.1021/jm950888f
BindingDB Entry DOI: 10.7270/Q20K26RK
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM1013
PNG
(N-[3-[1-(5,6-Dihydro-4-hydroxy-2-oxo-6,6-dipropyl-...)
Show SMILES CCCC1(CCC)CC(=O)C(C(C2CC2)c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C(=O)O1
Show InChI InChI=1S/C25H33N3O5S/c1-4-11-25(12-5-2)14-20(29)23(24(30)33-25)22(17-9-10-17)18-7-6-8-19(13-18)27-34(31,32)21-15-28(3)16-26-21/h6-8,13,15-17,22-23,27H,4-5,9-12,14H2,1-3H3
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 0.520 -52.5n/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 41: 3467-76 (1998)


Article DOI: 10.1021/jm9802158
BindingDB Entry DOI: 10.7270/Q2S180P3
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM1175
PNG
(N-(3-{cyclopropyl[4-hydroxy-2-oxo-6-(pentan-3-yl)-...)
Show SMILES CCC(CC)c1cc(O)c(C(C2CC2)c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)c(=O)o1
Show InChI InChI=1S/C24H29N3O5S/c1-4-15(5-2)20-12-19(28)23(24(29)32-20)22(16-9-10-16)17-7-6-8-18(11-17)26-33(30,31)21-13-27(3)14-25-21/h6-8,11-16,22,26,28H,4-5,9-10H2,1-3H3
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 0.540 -52.4n/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: 2400-10 (1996)


Article DOI: 10.1021/jm950888f
BindingDB Entry DOI: 10.7270/Q20K26RK
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50291064
PNG
(CHEMBL130184 | Pyridine-2-sulfonic acid (3-{cyclop...)
Show SMILES Oc1cc(oc(=O)c1C(C1CC1)c1cccc(NS(=O)(=O)c2ccccn2)c1)C(CC1CC1)CC1CC1
Show InChI InChI=1S/C29H32N2O5S/c32-24-17-25(22(14-18-7-8-18)15-19-9-10-19)36-29(33)28(24)27(20-11-12-20)21-4-3-5-23(16-21)31-37(34,35)26-6-1-2-13-30-26/h1-6,13,16-20,22,27,31-32H,7-12,14-15H2
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 0.660n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease.

Bioorg Med Chem Lett 7: 399-402 (1997)


Article DOI: 10.1016/S0960-894X(97)00031-0
BindingDB Entry DOI: 10.7270/Q21R6QH6
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM1170
PNG
(N-[3-[Cyclopropyl(4-hydroxy-7-methoxy-2-oxo-2H-1-b...)
Show SMILES COc1ccc2c(O)c(C(C3CC3)c3cccc(NS(=O)(=O)c4cn(C)cn4)c3)c(=O)oc2c1
Show InChI InChI=1S/C24H23N3O6S/c1-27-12-20(25-13-27)34(30,31)26-16-5-3-4-15(10-16)21(14-6-7-14)22-23(28)18-9-8-17(32-2)11-19(18)33-24(22)29/h3-5,8-14,21,26,28H,6-7H2,1-2H3
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 0.700 -51.7n/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: 2400-10 (1996)


Article DOI: 10.1021/jm950888f
BindingDB Entry DOI: 10.7270/Q20K26RK
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM1010
PNG
(N-(3-{cyclopropyl[4-hydroxy-2-oxo-6-(2-phenylethyl...)
Show SMILES CCCC1(CCc2ccccc2)CC(=O)C(C(C2CC2)c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C(=O)O1
Show InChI InChI=1S/C30H35N3O5S/c1-3-15-30(16-14-21-8-5-4-6-9-21)18-25(34)28(29(35)38-30)27(22-12-13-22)23-10-7-11-24(17-23)32-39(36,37)26-19-33(2)20-31-26/h4-11,17,19-20,22,27-28,32H,3,12-16,18H2,1-2H3
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 0.710 -51.7n/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 41: 3467-76 (1998)


Article DOI: 10.1021/jm9802158
BindingDB Entry DOI: 10.7270/Q2S180P3
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50291061
PNG
(1-Methyl-1H-imidazole-2-sulfonic acid (3-{cyclopro...)
Show SMILES Cn1ccnc1S(=O)(=O)Nc1cccc(c1)C(C1CC1)c1c(O)cc(oc1=O)C(CC1CC1)CC1CC1
Show InChI InChI=1S/C28H33N3O5S/c1-31-12-11-29-28(31)37(34,35)30-22-4-2-3-20(15-22)25(19-9-10-19)26-23(32)16-24(36-27(26)33)21(13-17-5-6-17)14-18-7-8-18/h2-4,11-12,15-19,21,25,30,32H,5-10,13-14H2,1H3
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 0.730n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease.

Bioorg Med Chem Lett 7: 399-402 (1997)


Article DOI: 10.1016/S0960-894X(97)00031-0
BindingDB Entry DOI: 10.7270/Q21R6QH6
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM767
PNG
(4-Cyano-N-[3-[cyclopropyl(5,6,7,8,9,10-hexahydro-4...)
Show SMILES Oc1c2CCCCCCc2oc(=O)c1[C@@H](C1CC1)c1cccc(NS(=O)(=O)c2ccc(cc2)C#N)c1 |r|
Show InChI InChI=1S/C28H28N2O5S/c29-17-18-10-14-22(15-11-18)36(33,34)30-21-7-5-6-20(16-21)25(19-12-13-19)26-27(31)23-8-3-1-2-4-9-24(23)35-28(26)32/h5-7,10-11,14-16,19,25,30-31H,1-4,8-9,12-13H2/t25-/m0/s1
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 0.800n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease.

Bioorg Med Chem Lett 7: 399-402 (1997)


Article DOI: 10.1016/S0960-894X(97)00031-0
BindingDB Entry DOI: 10.7270/Q21R6QH6
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50291055
PNG
(CHEMBL16636 | Pyridine-2-sulfonic acid {3-[cyclopr...)
Show SMILES Oc1c2CCCCCCc2oc(=O)c1C(C1CC1)c1cccc(NS(=O)(=O)c2ccccn2)c1
Show InChI InChI=1S/C26H28N2O5S/c29-25-20-10-3-1-2-4-11-21(20)33-26(30)24(25)23(17-13-14-17)18-8-7-9-19(16-18)28-34(31,32)22-12-5-6-15-27-22/h5-9,12,15-17,23,28-29H,1-4,10-11,13-14H2
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 0.860n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease.

Bioorg Med Chem Lett 7: 399-402 (1997)


Article DOI: 10.1016/S0960-894X(97)00031-0
BindingDB Entry DOI: 10.7270/Q21R6QH6
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM1014
PNG
(N-[3-{1-(5,6-Dihydro-4-hydroxy-2-oxo-6,6-dipropyl-...)
Show SMILES CCCC1(CCC)CC(=O)C(C(c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C26H37N3O5S/c1-7-12-26(13-8-2)15-20(30)22(24(31)34-26)23(25(3,4)5)18-10-9-11-19(14-18)28-35(32,33)21-16-29(6)17-27-21/h9-11,14,16-17,22-23,28H,7-8,12-13,15H2,1-6H3
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 0.870 -51.2n/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 41: 3467-76 (1998)


Article DOI: 10.1021/jm9802158
BindingDB Entry DOI: 10.7270/Q2S180P3
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM1180
PNG
(N-[3-[Cyclopropyl[6-[1-ethyl-3-(2-methoxyethoxy)pr...)
Show SMILES CCC(CCOCCOC)c1cc(O)c(C(C2CC2)c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)c(=O)o1
Show InChI InChI=1S/C27H35N3O7S/c1-4-18(10-11-36-13-12-35-3)23-15-22(31)26(27(32)37-23)25(19-8-9-19)20-6-5-7-21(14-20)29-38(33,34)24-16-30(2)17-28-24/h5-7,14-19,25,29,31H,4,8-13H2,1-3H3
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 0.880 -51.2n/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: 2400-10 (1996)


Article DOI: 10.1021/jm950888f
BindingDB Entry DOI: 10.7270/Q20K26RK
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM1173
PNG
(N-(3-{cyclopropyl[4-hydroxy-2-oxo-6-(2-phenylethyl...)
Show SMILES Cn1cnc(c1)S(=O)(=O)Nc1cccc(c1)C(C1CC1)c1c(O)cc(CCc2ccccc2)oc1=O
Show InChI InChI=1S/C27H27N3O5S/c1-30-16-24(28-17-30)36(33,34)29-21-9-5-8-20(14-21)25(19-11-12-19)26-23(31)15-22(35-27(26)32)13-10-18-6-3-2-4-7-18/h2-9,14-17,19,25,29,31H,10-13H2,1H3
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 0.970 -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: 2400-10 (1996)


Article DOI: 10.1021/jm950888f
BindingDB Entry DOI: 10.7270/Q20K26RK
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(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
Antagonism against bradykinin receptor B2 in guinea pig ileal tissue

J Med Chem 36: 2575-7 (1993)


BindingDB Entry DOI: 10.7270/Q23R0THS
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM1008
PNG
(N-(3-{1-[4-hydroxy-2-oxo-6,6-bis(2-phenylethyl)-5,...)
Show SMILES CCC(C1C(=O)CC(CCc2ccccc2)(CCc2ccccc2)OC1=O)c1cccc(NS(=O)(=O)c2cn(C)cn2)c1
Show InChI InChI=1S/C34H37N3O5S/c1-3-29(27-15-10-16-28(21-27)36-43(40,41)31-23-37(2)24-35-31)32-30(38)22-34(42-33(32)39,19-17-25-11-6-4-7-12-25)20-18-26-13-8-5-9-14-26/h4-16,21,23-24,29,32,36H,3,17-20,22H2,1-2H3
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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 41: 3467-76 (1998)


Article DOI: 10.1021/jm9802158
BindingDB Entry DOI: 10.7270/Q2S180P3
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(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)


BindingDB Entry DOI: 10.7270/Q20P10ND
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(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 |r|
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
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM767
PNG
(4-Cyano-N-[3-[cyclopropyl(5,6,7,8,9,10-hexahydro-4...)
Show SMILES Oc1c2CCCCCCc2oc(=O)c1[C@@H](C1CC1)c1cccc(NS(=O)(=O)c2ccc(cc2)C#N)c1 |r|
Show InChI InChI=1S/C28H28N2O5S/c29-17-18-10-14-22(15-11-18)36(33,34)30-21-7-5-6-20(16-21)25(19-12-13-19)26-27(31)23-8-3-1-2-4-9-24(23)35-28(26)32/h5-7,10-11,14-16,19,25,30-31H,1-4,8-9,12-13H2/t25-/m0/s1
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<1n/an/an/an/an/an/an/an/a



Pharmacia & Upjohn

Curated by ChEMBL


Assay Description
Compound was evaluated for in vitro inhibition of human immunodeficiency virus type 1 (HIV-1) Protease

Bioorg Med Chem Lett 8: 1237-42 (1999)


BindingDB Entry DOI: 10.7270/Q2K64H7T
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Gag-Pol polyprotein [489-587]


(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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 1n/an/an/an/an/an/an/an/a



Pharmacia & Upjohn

Curated by ChEMBL


Assay Description
Compound was evaluated for in vitro inhibition of human immunodeficiency virus type 1 (HIV-1) Protease

Bioorg Med Chem Lett 8: 1237-42 (1999)


BindingDB Entry DOI: 10.7270/Q2K64H7T
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(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
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM1176
PNG
(N-(3-{cyclopropyl[6-(1,3-dicyclopropylpropan-2-yl)...)
Show SMILES Cn1cnc(c1)S(=O)(=O)Nc1cccc(c1)C(C1CC1)c1c(O)cc(oc1=O)C(CC1CC1)CC1CC1
Show InChI InChI=1S/C28H33N3O5S/c1-31-15-25(29-16-31)37(34,35)30-22-4-2-3-20(13-22)26(19-9-10-19)27-23(32)14-24(36-28(27)33)21(11-17-5-6-17)12-18-7-8-18/h2-4,13-19,21,26,30,32H,5-12H2,1H3
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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: 2400-10 (1996)


Article DOI: 10.1021/jm950888f
BindingDB Entry DOI: 10.7270/Q20K26RK
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50291063
PNG
(1-Methyl-1H-imidazole-2-sulfonic acid {3-[cyclopro...)
Show SMILES Cn1ccnc1S(=O)(=O)Nc1cccc(c1)C(C1CC1)c1c(O)c2CCCCCCc2oc1=O
Show InChI InChI=1S/C25H29N3O5S/c1-28-14-13-26-25(28)34(31,32)27-18-8-6-7-17(15-18)21(16-11-12-16)22-23(29)19-9-4-2-3-5-10-20(19)33-24(22)30/h6-8,13-16,21,27,29H,2-5,9-12H2,1H3
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 1.10n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease.

Bioorg Med Chem Lett 7: 399-402 (1997)


Article DOI: 10.1016/S0960-894X(97)00031-0
BindingDB Entry DOI: 10.7270/Q21R6QH6
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM1011
PNG
(N-(3-{1-[4-hydroxy-2-oxo-6-(2-phenylethyl)-6-propy...)
Show SMILES CCCC1(CCc2ccccc2)CC(=O)C(C(c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C31H39N3O5S/c1-6-16-31(17-15-22-11-8-7-9-12-22)19-25(35)27(29(36)39-31)28(30(2,3)4)23-13-10-14-24(18-23)33-40(37,38)26-20-34(5)21-32-26/h7-14,18,20-21,27-28,33H,6,15-17,19H2,1-5H3
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 1.20 -50.4n/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 41: 3467-76 (1998)


Article DOI: 10.1021/jm9802158
BindingDB Entry DOI: 10.7270/Q2S180P3
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM1178
PNG
(N-(3-{cyclopropyl[4-hydroxy-2-oxo-6-(1-phenylbutan...)
Show SMILES CCC(Cc1ccccc1)c1cc(O)c(C(C2CC2)c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)c(=O)o1
Show InChI InChI=1S/C29H31N3O5S/c1-3-20(14-19-8-5-4-6-9-19)25-16-24(33)28(29(34)37-25)27(21-12-13-21)22-10-7-11-23(15-22)31-38(35,36)26-17-32(2)18-30-26/h4-11,15-18,20-21,27,31,33H,3,12-14H2,1-2H3
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 1.30 -50.2n/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: 2400-10 (1996)


Article DOI: 10.1021/jm950888f
BindingDB Entry DOI: 10.7270/Q20K26RK
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM1172
PNG
(N-[3-[Cyclopropyl(4-hydroxy-2-oxo-6-propyl-2H-pyra...)
Show SMILES CCCc1cc(O)c(C(C2CC2)c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)c(=O)o1
Show InChI InChI=1S/C22H25N3O5S/c1-3-5-17-11-18(26)21(22(27)30-17)20(14-8-9-14)15-6-4-7-16(10-15)24-31(28,29)19-12-25(2)13-23-19/h4,6-7,10-14,20,24,26H,3,5,8-9H2,1-2H3
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 1.40 -50.0n/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: 2400-10 (1996)


Article DOI: 10.1021/jm950888f
BindingDB Entry DOI: 10.7270/Q20K26RK
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM1174
PNG
(N-[3-[Cyclopropyl[6-[3-(2-methoxyethoxy)propyl]-4-...)
Show SMILES COCCOCCCc1cc(O)c(C(C2CC2)c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)c(=O)o1
Show InChI InChI=1S/C25H31N3O7S/c1-28-15-22(26-16-28)36(31,32)27-19-6-3-5-18(13-19)23(17-8-9-17)24-21(29)14-20(35-25(24)30)7-4-10-34-12-11-33-2/h3,5-6,13-17,23,27,29H,4,7-12H2,1-2H3
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 1.60 -49.7n/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: 2400-10 (1996)


Article DOI: 10.1021/jm950888f
BindingDB Entry DOI: 10.7270/Q20K26RK
More data for this
Ligand-Target Pair
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