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Compile Data Set for Download or QSAR

Found 537 hits with Last Name = 'prasad' and Initial = 'jv'   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM430
PNG
(3-[(2-tert-butyl-4-hydroxy-5-methylphenyl)sulfanyl...)
Show SMILES CC(C)C1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(O)cc2C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C27H34O5S/c1-16(2)27(12-11-18-7-9-19(28)10-8-18)15-22(30)24(25(31)32-27)33-23-13-17(3)21(29)14-20(23)26(4,5)6/h7-10,13-14,16,24,28-29H,11-12,15H2,1-6H3
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 0.0300 -62.5n/an/an/an/an/a6.237



Parke-Davis Pharmaceutical Research



Assay Description
For determination of IC50 values, HIV-1 protease was added to assay buffer containing inhibitor and the substrate (H-His-Lys-Ala-Arg-Val-Leu- (p-NO2)...

Bioorg Med Chem 7: 2775-800 (1999)


Article DOI: 10.1016/s0968-0896(99)00215-1
BindingDB Entry DOI: 10.7270/Q21C1V2B
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM472
PNG
(5-tert-butyl-4-{[(6S)-4-hydroxy-6-[2-(4-hydroxyphe...)
Show SMILES CC(C)[C@]1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(OS(C)(=O)=O)cc2C(C)(C)C)C(=O)O1 |r|
Show InChI InChI=1S/C28H36O7S2/c1-17(2)28(13-12-19-8-10-20(29)11-9-19)16-22(30)25(26(31)34-28)36-24-14-18(3)23(35-37(7,32)33)15-21(24)27(4,5)6/h8-11,14-15,17,25,29H,12-13,16H2,1-7H3/t25?,28-/m0/s1
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 0.0300n/an/an/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...

J Med Chem 43: 843-58 (2000)


Article DOI: 10.1021/jm990281p
BindingDB Entry DOI: 10.7270/Q21N7Z9R
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50409174
PNG
(CHEMBL169119)
Show SMILES COC1=C(Sc2cc(C)c(O)cc2C(C)(C)C)C(=O)OC(CCc2ccc(O)cc2)(C1)C(C)C |c:2|
Show InChI InChI=1S/C28H36O5S/c1-17(2)28(13-12-19-8-10-20(29)11-9-19)16-23(32-7)25(26(31)33-28)34-24-14-18(3)22(30)15-21(24)27(4,5)6/h8-11,14-15,17,29-30H,12-13,16H2,1-7H3
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 0.0300n/an/an/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research



Assay Description
Tested for binding affinity against HIV protease

J Med Chem 43: 843-58 (2000)


Article DOI: 10.1021/jm990281p
BindingDB Entry DOI: 10.7270/Q21N7Z9R
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM430
PNG
(3-[(2-tert-butyl-4-hydroxy-5-methylphenyl)sulfanyl...)
Show SMILES CC(C)C1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(O)cc2C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C27H34O5S/c1-16(2)27(12-11-18-7-9-19(28)10-8-18)15-22(30)24(25(31)32-27)33-23-13-17(3)21(29)14-20(23)26(4,5)6/h7-10,13-14,16,24,28-29H,11-12,15H2,1-6H3
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 0.0300n/an/an/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...

J Med Chem 43: 843-58 (2000)


Article DOI: 10.1021/jm990281p
BindingDB Entry DOI: 10.7270/Q21N7Z9R
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM472
PNG
(5-tert-butyl-4-{[(6S)-4-hydroxy-6-[2-(4-hydroxyphe...)
Show SMILES CC(C)[C@]1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(OS(C)(=O)=O)cc2C(C)(C)C)C(=O)O1 |r|
Show InChI InChI=1S/C28H36O7S2/c1-17(2)28(13-12-19-8-10-20(29)11-9-19)16-22(30)25(26(31)34-28)36-24-14-18(3)23(35-37(7,32)33)15-21(24)27(4,5)6/h8-11,14-15,17,25,29H,12-13,16H2,1-7H3/t25?,28-/m0/s1
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 0.0300n/an/an/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research



Assay Description
Tested for binding affinity against HIV protease

J Med Chem 43: 843-58 (2000)


Article DOI: 10.1021/jm990281p
BindingDB Entry DOI: 10.7270/Q21N7Z9R
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM465
PNG
((6S)-3-[(4-amino-2-tert-butyl-5-methylphenyl)sulfa...)
Show SMILES CC(C)[C@]1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(N)cc2C(C)(C)C)C(=O)O1 |r|
Show InChI InChI=1S/C27H35NO4S/c1-16(2)27(12-11-18-7-9-19(29)10-8-18)15-22(30)24(25(31)32-27)33-23-13-17(3)21(28)14-20(23)26(4,5)6/h7-10,13-14,16,24,29H,11-12,15,28H2,1-6H3/t24?,27-/m0/s1
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 0.0700n/an/an/an/an/an/a6.2n/a



Warner-Lambert Company

Curated by ChEMBL


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

Bioorg Med Chem Lett 9: 1481-6 (1999)


BindingDB Entry DOI: 10.7270/Q2668CC2
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM465
PNG
((6S)-3-[(4-amino-2-tert-butyl-5-methylphenyl)sulfa...)
Show SMILES CC(C)[C@]1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(N)cc2C(C)(C)C)C(=O)O1 |r|
Show InChI InChI=1S/C27H35NO4S/c1-16(2)27(12-11-18-7-9-19(29)10-8-18)15-22(30)24(25(31)32-27)33-23-13-17(3)21(28)14-20(23)26(4,5)6/h7-10,13-14,16,24,29H,11-12,15,28H2,1-6H3/t24?,27-/m0/s1
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 0.0700n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


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

Bioorg Med Chem Lett 9: 1481-6 (1999)


BindingDB Entry DOI: 10.7270/Q2668CC2
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM465
PNG
((6S)-3-[(4-amino-2-tert-butyl-5-methylphenyl)sulfa...)
Show SMILES CC(C)[C@]1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(N)cc2C(C)(C)C)C(=O)O1 |r|
Show InChI InChI=1S/C27H35NO4S/c1-16(2)27(12-11-18-7-9-19(29)10-8-18)15-22(30)24(25(31)32-27)33-23-13-17(3)21(28)14-20(23)26(4,5)6/h7-10,13-14,16,24,29H,11-12,15,28H2,1-6H3/t24?,27-/m0/s1
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 0.0700n/an/an/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...

J Med Chem 43: 843-58 (2000)


Article DOI: 10.1021/jm990281p
BindingDB Entry DOI: 10.7270/Q21N7Z9R
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50078088
PNG
((S)-3-(2-tert-Butyl-4-hydroxymethyl-5-methyl-pheny...)
Show SMILES CC(C)[C@]1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(CO)cc2C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C28H36O5S/c1-17(2)28(12-11-19-7-9-21(30)10-8-19)15-23(31)25(26(32)33-28)34-24-13-18(3)20(16-29)14-22(24)27(4,5)6/h7-10,13-14,17,25,29-30H,11-12,15-16H2,1-6H3/t25?,28-/m0/s1
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 0.0900n/an/an/an/an/an/a4.7n/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound was evaluated against human immunodeficiency virus type 1(HIV-1) protease at pH 4.7

Bioorg Med Chem Lett 9: 2019-24 (1999)


BindingDB Entry DOI: 10.7270/Q2PZ5814
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM2208
PNG
((6S)-3-{[2-tert-butyl-4-(hydroxymethyl)-5-methylph...)
Show SMILES CC(C)[C@]1(CCc2ccccc2)CC(=O)C(Sc2cc(C)c(CO)cc2C(C)(C)C)C(=O)O1 |r|
Show InChI InChI=1S/C28H36O4S/c1-18(2)28(13-12-20-10-8-7-9-11-20)16-23(30)25(26(31)32-28)33-24-14-19(3)21(17-29)15-22(24)27(4,5)6/h7-11,14-15,18,25,29H,12-13,16-17H2,1-6H3/t25?,28-/m0/s1
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 0.0900n/an/an/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research



Assay Description
For determination of IC50 values, HIV-1 protease was added to assay buffer containing inhibitor and the substrate (H-His-Lys-Ala-Arg-Val-Leu- (p-NO2)...

Bioorg Med Chem 7: 2775-800 (1999)


Article DOI: 10.1016/s0968-0896(99)00215-1
BindingDB Entry DOI: 10.7270/Q21C1V2B
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50078088
PNG
((S)-3-(2-tert-Butyl-4-hydroxymethyl-5-methyl-pheny...)
Show SMILES CC(C)[C@]1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(CO)cc2C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C28H36O5S/c1-17(2)28(12-11-19-7-9-21(30)10-8-19)15-23(31)25(26(32)33-28)34-24-13-18(3)20(16-29)14-22(24)27(4,5)6/h7-10,13-14,17,25,29-30H,11-12,15-16H2,1-6H3/t25?,28-/m0/s1
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 0.0900n/an/an/an/an/an/a6.2n/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
In vitro binding affinity of the compound against HIV protease at pH 6.2 was determined

Bioorg Med Chem Lett 9: 1481-6 (1999)


BindingDB Entry DOI: 10.7270/Q2668CC2
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM2204
PNG
((3-(2-tert-Butyl-4-hydroxymethyl-5-methyl-phenylsu...)
Show SMILES CC(C)[C@]1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(CO)cc2C(C)(C)C)C(=O)O1 |r|
Show InChI InChI=1S/C28H36O5S/c1-17(2)28(12-11-19-7-9-21(30)10-8-19)15-23(31)25(26(32)33-28)34-24-13-18(3)20(16-29)14-22(24)27(4,5)6/h7-10,13-14,17,25,29-30H,11-12,15-16H2,1-6H3/t25?,28-/m0/s1
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 0.0900n/an/an/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research



Assay Description
For determination of IC50 values, HIV-1 protease was added to assay buffer containing inhibitor and the substrate (H-His-Lys-Ala-Arg-Val-Leu- (p-NO2)...

Bioorg Med Chem 7: 2775-800 (1999)


Article DOI: 10.1016/s0968-0896(99)00215-1
BindingDB Entry DOI: 10.7270/Q21C1V2B
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50216785
PNG
(CHEMBL61756)
Show SMILES CC(C)[C@]1(CCc2ccc(O)cc2)CC(=O)C(Sc2sc3ccccc3c2C(C)(C)C)=C(O)O1 |t:33|
Show InChI InChI=1S/C28H32O4S2/c1-17(2)28(15-14-18-10-12-19(29)13-11-18)16-21(30)24(25(31)32-28)34-26-23(27(3,4)5)20-8-6-7-9-22(20)33-26/h6-13,17,29,31H,14-16H2,1-5H3/t28-/m0/s1
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<0.100n/an/an/an/an/an/a4.7n/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound was evaluated against human immunodeficiency virus type 1(HIV-1) protease at pH 6.2

Bioorg Med Chem Lett 9: 2019-24 (1999)


BindingDB Entry DOI: 10.7270/Q2PZ5814
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50368427
PNG
(CHEMBL1790880 | CHEMBL3349491)
Show SMILES [H][C@@](O)(CN1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
Show InChI InChI=1S/C45H55N7O8/c1-4-28(2)40(44(58)50-36(45(59)60-3)25-30-16-9-6-10-17-30)51-43(57)37-20-13-23-52(37)27-38(53)34(24-29-14-7-5-8-15-29)48-42(56)35(26-39(46)54)49-41(55)33-22-21-31-18-11-12-19-32(31)47-33/h5-12,14-19,21-22,28,34-38,40,53H,4,13,20,23-27H2,1-3H3,(H2,46,54)(H,48,56)(H,49,55)(H,50,58)(H,51,57)/t28-,34+,35+,36+,37+,38-,40+/m1/s1
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 0.100n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Binding affinity to HIV protease

J Med Chem 35: 3803-12 (1992)


BindingDB Entry DOI: 10.7270/Q2348M0D
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50078087
PNG
((S)-6-[2-(4-Amino-phenyl)-ethyl]-3-(2-tert-butyl-4...)
Show SMILES CC(C)[C@]1(CCc2ccc(N)cc2)CC(=O)C(Sc2cc(C)c(CO)cc2C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C28H37NO4S/c1-17(2)28(12-11-19-7-9-21(29)10-8-19)15-23(31)25(26(32)33-28)34-24-13-18(3)20(16-30)14-22(24)27(4,5)6/h7-10,13-14,17,25,30H,11-12,15-16,29H2,1-6H3/t25?,28-/m0/s1
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 0.110n/an/an/an/an/an/a6.2n/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
In vitro binding affinity of the compound against HIV protease at pH 6.2 was determined

Bioorg Med Chem Lett 9: 1481-6 (1999)


BindingDB Entry DOI: 10.7270/Q2668CC2
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM2206
PNG
((6S)-6-[2-(4-aminophenyl)ethyl]-3-{[2-tert-butyl-4...)
Show SMILES CC(C)[C@]1(CCc2ccc(N)cc2)CC(=O)C(Sc2cc(C)c(CO)cc2C(C)(C)C)C(=O)O1 |r|
Show InChI InChI=1S/C28H37NO4S/c1-17(2)28(12-11-19-7-9-21(29)10-8-19)15-23(31)25(26(32)33-28)34-24-13-18(3)20(16-30)14-22(24)27(4,5)6/h7-10,13-14,17,25,30H,11-12,15-16,29H2,1-6H3/t25?,28-/m0/s1
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 0.110n/an/an/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research



Assay Description
For determination of IC50 values, HIV-1 protease was added to assay buffer containing inhibitor and the substrate (H-His-Lys-Ala-Arg-Val-Leu- (p-NO2)...

Bioorg Med Chem 7: 2775-800 (1999)


Article DOI: 10.1016/s0968-0896(99)00215-1
BindingDB Entry DOI: 10.7270/Q21C1V2B
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM2533
PNG
(3-{[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]...)
Show SMILES CC(C)C1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(CO)cc2C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C28H36O5S/c1-17(2)28(12-11-19-7-9-21(30)10-8-19)15-23(31)25(26(32)33-28)34-24-13-18(3)20(16-29)14-22(24)27(4,5)6/h7-10,13-14,17,25,29-30H,11-12,15-16H2,1-6H3
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 0.170 -58.0n/an/an/an/an/a6.237



Parke-Davis Pharmaceutical Research



Assay Description
For determination of IC50 values, HIV-1 protease was added to assay buffer containing inhibitor and the substrate (H-His-Lys-Ala-Arg-Val-Leu- (p-NO2)...

Bioorg Med Chem 7: 2775-800 (1999)


Article DOI: 10.1016/s0968-0896(99)00215-1
BindingDB Entry DOI: 10.7270/Q21C1V2B
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM469
PNG
(CHEMBL2110206 | Dihydropyran-2-one deriv. 74 | N-(...)
Show SMILES CC(C)[C@]1(CCc2ccccc2)CC(=O)C(Sc2cc(C)c(NS(=O)(=O)c3ccc(cc3)C#N)cc2C(C)(C)C)C(=O)O1 |r|
Show InChI InChI=1S/C34H38N2O5S2/c1-22(2)34(17-16-24-10-8-7-9-11-24)20-29(37)31(32(38)41-34)42-30-18-23(3)28(19-27(30)33(4,5)6)36-43(39,40)26-14-12-25(21-35)13-15-26/h7-15,18-19,22,31,36H,16-17,20H2,1-6H3/t31?,34-/m0/s1
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 0.200n/an/an/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...

J Med Chem 43: 843-58 (2000)


Article DOI: 10.1021/jm990281p
BindingDB Entry DOI: 10.7270/Q21N7Z9R
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM469
PNG
(CHEMBL2110206 | Dihydropyran-2-one deriv. 74 | N-(...)
Show SMILES CC(C)[C@]1(CCc2ccccc2)CC(=O)C(Sc2cc(C)c(NS(=O)(=O)c3ccc(cc3)C#N)cc2C(C)(C)C)C(=O)O1 |r|
Show InChI InChI=1S/C34H38N2O5S2/c1-22(2)34(17-16-24-10-8-7-9-11-24)20-29(37)31(32(38)41-34)42-30-18-23(3)28(19-27(30)33(4,5)6)36-43(39,40)26-14-12-25(21-35)13-15-26/h7-15,18-19,22,31,36H,16-17,20H2,1-6H3/t31?,34-/m0/s1
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 0.200n/an/an/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research



Assay Description
Tested for binding affinity against HIV protease

J Med Chem 43: 843-58 (2000)


Article DOI: 10.1021/jm990281p
BindingDB Entry DOI: 10.7270/Q21N7Z9R
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM402
PNG
(CHEMBL354027 | Dihydropyran-2-one deriv. 7 | N-[5-...)
Show SMILES CC(C)C1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(NS(=O)(=O)c3cccc(c3)C#N)cc2C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C34H38N2O6S2/c1-21(2)34(15-14-23-10-12-25(37)13-11-23)19-29(38)31(32(39)42-34)43-30-16-22(3)28(18-27(30)33(4,5)6)36-44(40,41)26-9-7-8-24(17-26)20-35/h7-13,16-18,21,31,36-37H,14-15,19H2,1-6H3
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 0.210n/an/an/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research



Assay Description
Tested for binding affinity against HIV protease

J Med Chem 43: 843-58 (2000)


Article DOI: 10.1021/jm990281p
BindingDB Entry DOI: 10.7270/Q21N7Z9R
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM402
PNG
(CHEMBL354027 | Dihydropyran-2-one deriv. 7 | N-[5-...)
Show SMILES CC(C)C1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(NS(=O)(=O)c3cccc(c3)C#N)cc2C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C34H38N2O6S2/c1-21(2)34(15-14-23-10-12-25(37)13-11-23)19-29(38)31(32(39)42-34)43-30-16-22(3)28(18-27(30)33(4,5)6)36-44(40,41)26-9-7-8-24(17-26)20-35/h7-13,16-18,21,31,36-37H,14-15,19H2,1-6H3
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 0.210 -57.5n/an/an/an/an/a6.237



Parke-Davis Pharmaceutical Research



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...

J Med Chem 43: 843-58 (2000)


Article DOI: 10.1021/jm990281p
BindingDB Entry DOI: 10.7270/Q21N7Z9R
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50368430
PNG
(CHEMBL1790874 | CHEMBL3349485)
Show SMILES [H][C@@](O)(CN1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C(C)C)C(=O)OC)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(C)=O
Show InChI InChI=1S/C42H68N8O11/c1-9-25(6)36(41(59)48-35(24(4)5)42(60)61-8)49-40(58)32-16-13-17-50(32)21-33(53)28(19-27-14-11-10-12-15-27)45-38(56)30(20-34(43)54)47-37(55)29(18-23(2)3)46-39(57)31(22-51)44-26(7)52/h10-12,14-15,23-25,28-33,35-36,51,53H,9,13,16-22H2,1-8H3,(H2,43,54)(H,44,52)(H,45,56)(H,46,57)(H,47,55)(H,48,59)(H,49,58)/t25-,28+,29+,30+,31+,32+,33-,35+,36+/m1/s1
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 0.240n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Binding affinity to HIV protease

J Med Chem 35: 3803-12 (1992)


BindingDB Entry DOI: 10.7270/Q2348M0D
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM470
PNG
(CHEMBL2110205 | Dihydropyran-2-one deriv. 75 | N-(...)
Show SMILES CC(C)[C@]1(CCc2ccccc2)CC(=O)C(Sc2cc(C)c(NS(=O)(=O)c3ccc(cn3)C(F)(F)F)cc2C(C)(C)C)C(=O)O1 |r|
Show InChI InChI=1S/C33H37F3N2O5S2/c1-20(2)32(15-14-22-10-8-7-9-11-22)18-26(39)29(30(40)43-32)44-27-16-21(3)25(17-24(27)31(4,5)6)38-45(41,42)28-13-12-23(19-37-28)33(34,35)36/h7-13,16-17,19-20,29,38H,14-15,18H2,1-6H3/t29?,32-/m0/s1
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 0.310n/an/an/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...

J Med Chem 43: 843-58 (2000)


Article DOI: 10.1021/jm990281p
BindingDB Entry DOI: 10.7270/Q21N7Z9R
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM467
PNG
((S)-N-(5-tert-Butyl-4-{4-hydroxy-6-[2-(4-hydroxyph...)
Show SMILES CC(C)[C@]1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(NS(=O)(=O)c3ccc(cn3)C(F)(F)F)cc2C(C)(C)C)C(=O)O1 |r|
Show InChI InChI=1S/C33H37F3N2O6S2/c1-19(2)32(14-13-21-7-10-23(39)11-8-21)17-26(40)29(30(41)44-32)45-27-15-20(3)25(16-24(27)31(4,5)6)38-46(42,43)28-12-9-22(18-37-28)33(34,35)36/h7-12,15-16,18-19,29,38-39H,13-14,17H2,1-6H3/t29?,32-/m0/s1
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 0.390n/an/an/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...

J Med Chem 43: 843-58 (2000)


Article DOI: 10.1021/jm990281p
BindingDB Entry DOI: 10.7270/Q21N7Z9R
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM467
PNG
((S)-N-(5-tert-Butyl-4-{4-hydroxy-6-[2-(4-hydroxyph...)
Show SMILES CC(C)[C@]1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(NS(=O)(=O)c3ccc(cn3)C(F)(F)F)cc2C(C)(C)C)C(=O)O1 |r|
Show InChI InChI=1S/C33H37F3N2O6S2/c1-19(2)32(14-13-21-7-10-23(39)11-8-21)17-26(40)29(30(41)44-32)45-27-15-20(3)25(16-24(27)31(4,5)6)38-46(42,43)28-12-9-22(18-37-28)33(34,35)36/h7-12,15-16,18-19,29,38-39H,13-14,17H2,1-6H3/t29?,32-/m0/s1
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 0.390n/an/an/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research



Assay Description
Tested for binding affinity against HIV protease

J Med Chem 43: 843-58 (2000)


Article DOI: 10.1021/jm990281p
BindingDB Entry DOI: 10.7270/Q21N7Z9R
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50368420
PNG
(CHEMBL1790890 | CHEMBL3349500)
Show SMILES [H][C@@](O)(CN1CCCC1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
Show InChI InChI=1S/C45H55N7O8/c1-4-28(2)40(44(58)50-36(45(59)60-3)25-30-16-9-6-10-17-30)51-43(57)37-20-13-23-52(37)27-38(53)34(24-29-14-7-5-8-15-29)48-42(56)35(26-39(46)54)49-41(55)33-22-21-31-18-11-12-19-32(31)47-33/h5-12,14-19,21-22,28,34-38,40,53H,4,13,20,23-27H2,1-3H3,(H2,46,54)(H,48,56)(H,49,55)(H,50,58)(H,51,57)/t28-,34+,35+,36+,37?,38-,40+/m1/s1
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 0.400n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Binding affinity to HIV protease

J Med Chem 35: 3803-12 (1992)


BindingDB Entry DOI: 10.7270/Q2348M0D
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM403
PNG
(CHEMBL169391 | Dihydropyran-2-one deriv. 8 | N-[5-...)
Show SMILES CC(C)C1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(NS(=O)(=O)c3ccc(cc3)C#N)cc2C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C34H38N2O6S2/c1-21(2)34(16-15-23-7-11-25(37)12-8-23)19-29(38)31(32(39)42-34)43-30-17-22(3)28(18-27(30)33(4,5)6)36-44(40,41)26-13-9-24(20-35)10-14-26/h7-14,17-18,21,31,36-37H,15-16,19H2,1-6H3
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 0.410 -55.7 2.20n/an/an/an/a6.237



Parke-Davis Pharmaceutical Research



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...

J Med Chem 43: 843-58 (2000)


Article DOI: 10.1021/jm990281p
BindingDB Entry DOI: 10.7270/Q21N7Z9R
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM403
PNG
(CHEMBL169391 | Dihydropyran-2-one deriv. 8 | N-[5-...)
Show SMILES CC(C)C1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(NS(=O)(=O)c3ccc(cc3)C#N)cc2C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C34H38N2O6S2/c1-21(2)34(16-15-23-7-11-25(37)12-8-23)19-29(38)31(32(39)42-34)43-30-17-22(3)28(18-27(30)33(4,5)6)36-44(40,41)26-13-9-24(20-35)10-14-26/h7-14,17-18,21,31,36-37H,15-16,19H2,1-6H3
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 0.410n/an/an/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research



Assay Description
Tested for binding affinity against HIV protease

J Med Chem 43: 843-58 (2000)


Article DOI: 10.1021/jm990281p
BindingDB Entry DOI: 10.7270/Q21N7Z9R
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM2536
PNG
(6-Alkyl-6-phenethyldihydropyrone 13y | 6-[2-(4-ami...)
Show SMILES CC(C)C1(CCc2ccc(N)cc2)CC(=O)C(Sc2cc(C)c(CO)cc2C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C28H37NO4S/c1-17(2)28(12-11-19-7-9-21(29)10-8-19)15-23(31)25(26(32)33-28)34-24-13-18(3)20(16-30)14-22(24)27(4,5)6/h7-10,13-14,17,25,30H,11-12,15-16,29H2,1-6H3
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 0.430n/an/an/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research



Assay Description
For determination of IC50 values, HIV-1 protease was added to assay buffer containing inhibitor and the substrate (H-His-Lys-Ala-Arg-Val-Leu- (p-NO2)...

Bioorg Med Chem 7: 2775-800 (1999)


Article DOI: 10.1016/s0968-0896(99)00215-1
BindingDB Entry DOI: 10.7270/Q21C1V2B
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50368409
PNG
(CHEMBL1790877 | CHEMBL3349488)
Show SMILES [H][C@@](O)(CN1CCCC1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)OC)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
Show InChI InChI=1S/C49H57N7O8/c1-4-30(2)44(48(62)54-40(49(63)64-3)27-32-20-21-33-15-8-9-17-35(33)25-32)55-47(61)41-19-12-24-56(41)29-42(57)38(26-31-13-6-5-7-14-31)52-46(60)39(28-43(50)58)53-45(59)37-23-22-34-16-10-11-18-36(34)51-37/h5-11,13-18,20-23,25,30,38-42,44,57H,4,12,19,24,26-29H2,1-3H3,(H2,50,58)(H,52,60)(H,53,59)(H,54,62)(H,55,61)/t30-,38+,39+,40+,41?,42-,44+/m1/s1
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 0.5n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Binding affinity to HIV protease

J Med Chem 35: 3803-12 (1992)


BindingDB Entry DOI: 10.7270/Q2348M0D
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM398
PNG
(CHEMBL287361 | Dihydropyran-2-one deriv. 3 | N-[5-...)
Show SMILES CC(C)C1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(NS(=O)(=O)c3ccccc3)cc2C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C33H39NO6S2/c1-21(2)33(17-16-23-12-14-24(35)15-13-23)20-28(36)30(31(37)40-33)41-29-18-22(3)27(19-26(29)32(4,5)6)34-42(38,39)25-10-8-7-9-11-25/h7-15,18-19,21,30,34-35H,16-17,20H2,1-6H3
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 0.530 -55.1 1.80n/an/an/an/a6.237



Parke-Davis Pharmaceutical Research



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...

J Med Chem 43: 843-58 (2000)


Article DOI: 10.1021/jm990281p
BindingDB Entry DOI: 10.7270/Q21N7Z9R
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM398
PNG
(CHEMBL287361 | Dihydropyran-2-one deriv. 3 | N-[5-...)
Show SMILES CC(C)C1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(NS(=O)(=O)c3ccccc3)cc2C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C33H39NO6S2/c1-21(2)33(17-16-23-12-14-24(35)15-13-23)20-28(36)30(31(37)40-33)41-29-18-22(3)27(19-26(29)32(4,5)6)34-42(38,39)25-10-8-7-9-11-25/h7-15,18-19,21,30,34-35H,16-17,20H2,1-6H3
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 0.530n/an/an/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research



Assay Description
Tested for binding affinity against HIV protease

J Med Chem 43: 843-58 (2000)


Article DOI: 10.1021/jm990281p
BindingDB Entry DOI: 10.7270/Q21N7Z9R
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50368429
PNG
(CHEMBL1790875 | CHEMBL3349486)
Show SMILES [H][C@@](O)(CN1CCCC1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C(C)C)C(=O)OC)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(C)=O
Show InChI InChI=1S/C42H68N8O11/c1-9-25(6)36(41(59)48-35(24(4)5)42(60)61-8)49-40(58)32-16-13-17-50(32)21-33(53)28(19-27-14-11-10-12-15-27)45-38(56)30(20-34(43)54)47-37(55)29(18-23(2)3)46-39(57)31(22-51)44-26(7)52/h10-12,14-15,23-25,28-33,35-36,51,53H,9,13,16-22H2,1-8H3,(H2,43,54)(H,44,52)(H,45,56)(H,46,57)(H,47,55)(H,48,59)(H,49,58)/t25-,28+,29+,30+,31+,32?,33-,35+,36+/m1/s1
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 0.600n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Binding affinity to HIV protease

J Med Chem 35: 3803-12 (1992)


BindingDB Entry DOI: 10.7270/Q2348M0D
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50010495
PNG
(Acetyl-Ser-Leu-Asn-Phe-[CH(OH)CH2N]Pro-Ile-Val-OMe...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1CC(O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)OC
Show InChI InChI=1S/C42H68N8O11/c1-9-25(6)36(41(59)48-35(24(4)5)42(60)61-8)49-40(58)32-16-13-17-50(32)21-33(53)28(19-27-14-11-10-12-15-27)45-38(56)30(20-34(43)54)47-37(55)29(18-23(2)3)46-39(57)31(22-51)44-26(7)52/h10-12,14-15,23-25,28-33,35-36,51,53H,9,13,16-22H2,1-8H3,(H2,43,54)(H,44,52)(H,45,56)(H,46,57)(H,47,55)(H,48,59)(H,49,58)/t25-,28-,29-,30-,31-,32-,33?,35-,36-/m0/s1
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 0.600n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
In vitro binding affinity of the compound against HIV protease was measured

J Med Chem 34: 1222-5 (1991)


BindingDB Entry DOI: 10.7270/Q2057DWM
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM396
PNG
(3-[(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl]-...)
Show SMILES CC(C)C1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(N)cc2C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C27H35NO4S/c1-16(2)27(12-11-18-7-9-19(29)10-8-18)15-22(30)24(25(31)32-27)33-23-13-17(3)21(28)14-20(23)26(4,5)6/h7-10,13-14,16,24,29H,11-12,15,28H2,1-6H3
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 0.670 -54.5 2.70n/an/an/an/a6.237



Parke-Davis Pharmaceutical Research



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...

J Med Chem 43: 843-58 (2000)


Article DOI: 10.1021/jm990281p
BindingDB Entry DOI: 10.7270/Q21N7Z9R
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM396
PNG
(3-[(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl]-...)
Show SMILES CC(C)C1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(N)cc2C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C27H35NO4S/c1-16(2)27(12-11-18-7-9-19(29)10-8-18)15-22(30)24(25(31)32-27)33-23-13-17(3)21(28)14-20(23)26(4,5)6/h7-10,13-14,16,24,29H,11-12,15,28H2,1-6H3
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 0.670n/an/an/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research



Assay Description
Tested for binding affinity against HIV protease

J Med Chem 43: 843-58 (2000)


Article DOI: 10.1021/jm990281p
BindingDB Entry DOI: 10.7270/Q21N7Z9R
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50368422
PNG
(CHEMBL1790871 | CHEMBL3349482)
Show SMILES [H][C@@](O)(CN1CCCC1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(C)=O
Show InChI InChI=1S/C46H68N8O11/c1-7-28(4)40(45(63)52-35(46(64)65-6)23-31-17-12-9-13-18-31)53-44(62)37-19-14-20-54(37)25-38(57)32(22-30-15-10-8-11-16-30)49-42(60)34(24-39(47)58)51-41(59)33(21-27(2)3)50-43(61)36(26-55)48-29(5)56/h8-13,15-18,27-28,32-38,40,55,57H,7,14,19-26H2,1-6H3,(H2,47,58)(H,48,56)(H,49,60)(H,50,61)(H,51,59)(H,52,63)(H,53,62)/t28-,32+,33+,34+,35+,36+,37?,38-,40+/m1/s1
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 0.670n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Binding affinity to HIV protease

J Med Chem 35: 3803-12 (1992)


BindingDB Entry DOI: 10.7270/Q2348M0D
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM396
PNG
(3-[(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl]-...)
Show SMILES CC(C)C1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(N)cc2C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C27H35NO4S/c1-16(2)27(12-11-18-7-9-19(29)10-8-18)15-22(30)24(25(31)32-27)33-23-13-17(3)21(28)14-20(23)26(4,5)6/h7-10,13-14,16,24,29H,11-12,15,28H2,1-6H3
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 0.670n/an/an/an/an/an/a6.2n/a



Warner-Lambert Company

Curated by ChEMBL


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

Bioorg Med Chem Lett 9: 1481-6 (1999)


BindingDB Entry DOI: 10.7270/Q2668CC2
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM464
PNG
(5-tert-butyl-4-{[(6R)-4-hydroxy-2-oxo-6-(2-phenyle...)
Show SMILES CC(C)C1(CCc2ccccc2)CC(=O)C(Sc2cc(C)c(OS(=O)(=O)c3ccc(cc3)C#N)cc2C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C34H37NO6S2/c1-22(2)34(17-16-24-10-8-7-9-11-24)20-28(36)31(32(37)40-34)42-30-18-23(3)29(19-27(30)33(4,5)6)41-43(38,39)26-14-12-25(21-35)13-15-26/h7-15,18-19,22,31H,16-17,20H2,1-6H3
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 0.700n/an/an/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...

J Med Chem 43: 843-58 (2000)


Article DOI: 10.1021/jm990281p
BindingDB Entry DOI: 10.7270/Q21N7Z9R
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM464
PNG
(5-tert-butyl-4-{[(6R)-4-hydroxy-2-oxo-6-(2-phenyle...)
Show SMILES CC(C)C1(CCc2ccccc2)CC(=O)C(Sc2cc(C)c(OS(=O)(=O)c3ccc(cc3)C#N)cc2C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C34H37NO6S2/c1-22(2)34(17-16-24-10-8-7-9-11-24)20-28(36)31(32(37)40-34)42-30-18-23(3)29(19-27(30)33(4,5)6)41-43(38,39)26-14-12-25(21-35)13-15-26/h7-15,18-19,22,31H,16-17,20H2,1-6H3
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 0.700n/an/an/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research



Assay Description
Tested for binding affinity against HIV protease

J Med Chem 43: 843-58 (2000)


Article DOI: 10.1021/jm990281p
BindingDB Entry DOI: 10.7270/Q21N7Z9R
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50368423
PNG
(CHEMBL1790881 | CHEMBL3349492)
Show SMILES [H][C@@](O)(CN1CCCC1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
Show InChI InChI=1S/C45H56N8O7/c1-4-28(2)40(45(60)51-35(41(56)47-3)25-30-16-9-6-10-17-30)52-44(59)37-20-13-23-53(37)27-38(54)34(24-29-14-7-5-8-15-29)49-43(58)36(26-39(46)55)50-42(57)33-22-21-31-18-11-12-19-32(31)48-33/h5-12,14-19,21-22,28,34-38,40,54H,4,13,20,23-27H2,1-3H3,(H2,46,55)(H,47,56)(H,49,58)(H,50,57)(H,51,60)(H,52,59)/t28-,34+,35+,36+,37?,38-,40+/m1/s1
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 0.800n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Binding affinity to HIV protease

J Med Chem 35: 3803-12 (1992)


BindingDB Entry DOI: 10.7270/Q2348M0D
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM421
PNG
(CHEMBL169849 | Dihydropyran-2-one deriv. 26 | N-(5...)
Show SMILES CC(C)C1(CCc2ccccc2)CC(=O)C(Sc2cc(C)c(NS(C)(=O)=O)cc2C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C28H37NO5S2/c1-18(2)28(14-13-20-11-9-8-10-12-20)17-23(30)25(26(31)34-28)35-24-15-19(3)22(29-36(7,32)33)16-21(24)27(4,5)6/h8-12,15-16,18,25,29H,13-14,17H2,1-7H3
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 0.830n/an/an/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research



Assay Description
Tested for binding affinity against HIV protease

J Med Chem 43: 843-58 (2000)


Article DOI: 10.1021/jm990281p
BindingDB Entry DOI: 10.7270/Q21N7Z9R
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM421
PNG
(CHEMBL169849 | Dihydropyran-2-one deriv. 26 | N-(5...)
Show SMILES CC(C)C1(CCc2ccccc2)CC(=O)C(Sc2cc(C)c(NS(C)(=O)=O)cc2C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C28H37NO5S2/c1-18(2)28(14-13-20-11-9-8-10-12-20)17-23(30)25(26(31)34-28)35-24-15-19(3)22(29-36(7,32)33)16-21(24)27(4,5)6/h8-12,15-16,18,25,29H,13-14,17H2,1-7H3
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 0.830 -53.9n/an/an/an/an/a6.237



Parke-Davis Pharmaceutical Research



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...

J Med Chem 43: 843-58 (2000)


Article DOI: 10.1021/jm990281p
BindingDB Entry DOI: 10.7270/Q21N7Z9R
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50230041
PNG
(CHEMBL3349496)
Show SMILES [H][C@@](O)(CN1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C43H56N6O9/c1-4-28(2)38(41(54)46-34(42(55)57-3)24-30-17-10-6-11-18-30)48-40(53)35-21-14-22-49(35)26-36(50)32(23-29-15-8-5-9-16-29)45-39(52)33(25-37(44)51)47-43(56)58-27-31-19-12-7-13-20-31/h5-13,15-20,28,32-36,38,50H,4,14,21-27H2,1-3H3,(H2,44,51)(H,45,52)(H,46,54)(H,47,56)(H,48,53)/t28-,32-,33-,34-,35-,36+,38-/m0/s1
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 1n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Binding affinity to HIV protease

J Med Chem 35: 3803-12 (1992)


BindingDB Entry DOI: 10.7270/Q2348M0D
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM429
PNG
(Dihydropyran-2-one deriv. 34 | N-(5-tert-butyl-4-{...)
Show SMILES CC(C)C1(CCc2ccccc2)CC(=O)C(Sc2cc(C)c(NS(=O)(=O)c3ccc(cn3)C(F)(F)F)cc2C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C33H37F3N2O5S2/c1-20(2)32(15-14-22-10-8-7-9-11-22)18-26(39)29(30(40)43-32)44-27-16-21(3)25(17-24(27)31(4,5)6)38-45(41,42)28-13-12-23(19-37-28)33(34,35)36/h7-13,16-17,19-20,29,38H,14-15,18H2,1-6H3
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 1.04n/an/an/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...

J Med Chem 43: 843-58 (2000)


Article DOI: 10.1021/jm990281p
BindingDB Entry DOI: 10.7270/Q21N7Z9R
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM448
PNG
(3-[(2-tert-butyl-4-hydroxy-5-methylphenyl)sulfanyl...)
Show SMILES CC(C)C1(CCc2ccccc2)CC(=O)C(Sc2cc(C)c(O)cc2C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C27H34O4S/c1-17(2)27(13-12-19-10-8-7-9-11-19)16-22(29)24(25(30)31-27)32-23-14-18(3)21(28)15-20(23)26(4,5)6/h7-11,14-15,17,24,28H,12-13,16H2,1-6H3
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 1.10n/an/an/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research



Assay Description
Tested for binding affinity against HIV protease

J Med Chem 43: 843-58 (2000)


Article DOI: 10.1021/jm990281p
BindingDB Entry DOI: 10.7270/Q21N7Z9R
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM448
PNG
(3-[(2-tert-butyl-4-hydroxy-5-methylphenyl)sulfanyl...)
Show SMILES CC(C)C1(CCc2ccccc2)CC(=O)C(Sc2cc(C)c(O)cc2C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C27H34O4S/c1-17(2)27(13-12-19-10-8-7-9-11-19)16-22(29)24(25(30)31-27)32-23-14-18(3)21(28)15-20(23)26(4,5)6/h7-11,14-15,17,24,28H,12-13,16H2,1-6H3
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 1.10n/an/an/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...

J Med Chem 43: 843-58 (2000)


Article DOI: 10.1021/jm990281p
BindingDB Entry DOI: 10.7270/Q21N7Z9R
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM448
PNG
(3-[(2-tert-butyl-4-hydroxy-5-methylphenyl)sulfanyl...)
Show SMILES CC(C)C1(CCc2ccccc2)CC(=O)C(Sc2cc(C)c(O)cc2C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C27H34O4S/c1-17(2)27(13-12-19-10-8-7-9-11-19)16-22(29)24(25(30)31-27)32-23-14-18(3)21(28)15-20(23)26(4,5)6/h7-11,14-15,17,24,28H,12-13,16H2,1-6H3
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 1.10n/an/an/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research



Assay Description
For determination of IC50 values, HIV-1 protease was added to assay buffer containing inhibitor and the substrate (H-His-Lys-Ala-Arg-Val-Leu- (p-NO2)...

Bioorg Med Chem 7: 2775-800 (1999)


Article DOI: 10.1016/s0968-0896(99)00215-1
BindingDB Entry DOI: 10.7270/Q21C1V2B
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50368425
PNG
(CHEMBL1790885 | CHEMBL3349495)
Show SMILES [H][C@@](O)(CN1CCCC1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCc1ccccc1)C(=O)OC)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(C)=O
Show InChI InChI=1S/C47H70N8O11/c1-7-29(4)41(46(64)50-33(47(65)66-6)21-20-31-15-10-8-11-16-31)54-45(63)38-19-14-22-55(38)26-39(58)34(24-32-17-12-9-13-18-32)51-43(61)36(25-40(48)59)53-42(60)35(23-28(2)3)52-44(62)37(27-56)49-30(5)57/h8-13,15-18,28-29,33-39,41,56,58H,7,14,19-27H2,1-6H3,(H2,48,59)(H,49,57)(H,50,64)(H,51,61)(H,52,62)(H,53,60)(H,54,63)/t29-,33+,34+,35+,36+,37+,38?,39-,41+/m1/s1
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 1.30n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Binding affinity to HIV protease

J Med Chem 35: 3803-12 (1992)


BindingDB Entry DOI: 10.7270/Q2348M0D
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM423
PNG
(CHEMBL263028 | Dihydropyran-2-one deriv. 28 | N-(5...)
Show SMILES CC(C)C1(CCc2ccccc2)CC(=O)C(Sc2cc(C)c(NS(=O)(=O)c3cccc(c3)C#N)cc2C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C34H38N2O5S2/c1-22(2)34(16-15-24-11-8-7-9-12-24)20-29(37)31(32(38)41-34)42-30-17-23(3)28(19-27(30)33(4,5)6)36-43(39,40)26-14-10-13-25(18-26)21-35/h7-14,17-19,22,31,36H,15-16,20H2,1-6H3
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 1.40n/an/an/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research



Assay Description
Tested for binding affinity against HIV protease

J Med Chem 43: 843-58 (2000)


Article DOI: 10.1021/jm990281p
BindingDB Entry DOI: 10.7270/Q21N7Z9R
More data for this
Ligand-Target Pair
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