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PubMed code 10386921

Compile data set for download or QSAR
Found 33 hits of Enzyme Inhibition Constant Data   
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)		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
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)		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
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
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
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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n/an/a 2.70n/an/an/an/a6.2n/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
In vitro binding affinity against HIV protease at pH 6.2.

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)		BDBM420
PNG
(3-[(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl]-...)
Show SMILES CC(C)C1(CCc2ccccc2)CC(=O)C(Sc2cc(C)c(N)cc2C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C27H35NO3S/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/h7-11,14-15,17,24H,12-13,16,28H2,1-6H3
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n/an/a 3.30n/an/an/an/a6.2n/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
In vitro binding affinity against HIV protease at pH 6.2.

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)		BDBM50078086
PNG
(CHEMBL265095 | N-(5-tert-Butyl-4-{4-hydroxy-6-[2-(...)
Show SMILES CC(C)C1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(NC(C)=O)cc2C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C29H37NO5S/c1-17(2)29(13-12-20-8-10-21(32)11-9-20)16-24(33)26(27(34)35-29)36-25-14-18(3)23(30-19(4)31)15-22(25)28(5,6)7/h8-11,14-15,17,26,32H,12-13,16H2,1-7H3,(H,30,31)
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n/an/a 3.40n/an/an/an/a6.2n/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
In vitro binding affinity against HIV protease at pH 6.2.

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)		BDBM50078098
PNG
(CHEMBL36608 | N-[5-tert-Butyl-4-(4-hydroxy-6-isopr...)
Show SMILES CC(C)C1(CCc2ccccc2)CC(=O)C(Sc2cc(C)c(NC(C)=O)cc2C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C29H37NO4S/c1-18(2)29(14-13-21-11-9-8-10-12-21)17-24(32)26(27(33)34-29)35-25-15-19(3)23(30-20(4)31)16-22(25)28(5,6)7/h8-12,15-16,18,26H,13-14,17H2,1-7H3,(H,30,31)
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n/an/a 3.5n/an/an/an/a6.2n/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
In vitro binding affinity against HIV protease at pH 6.2.

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)		BDBM50078095
PNG
(3-(4-Amino-2-tert-butyl-5-methyl-phenylsulfanyl)-4...)
Show SMILES CCCC1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(N)cc2C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C27H35NO4S/c1-6-12-27(13-11-18-7-9-19(29)10-8-18)16-22(30)24(25(31)32-27)33-23-14-17(2)21(28)15-20(23)26(3,4)5/h7-10,14-15,24,29H,6,11-13,16,28H2,1-5H3
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n/an/a 3.80n/an/an/an/a6.2n/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
In vitro binding affinity against HIV protease at pH 6.2.

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)		BDBM50078084
PNG
(3-(4-Amino-2-tert-butyl-5-methyl-phenylsulfanyl)-6...)
Show SMILES Cc1cc(SC2C(=O)CC(CCc3ccc(O)cc3)(OC2=O)C2CC2)c(cc1N)C(C)(C)C
Show InChI InChI=1S/C27H33NO4S/c1-16-13-23(20(14-21(16)28)26(2,3)4)33-24-22(30)15-27(18-7-8-18,32-25(24)31)12-11-17-5-9-19(29)10-6-17/h5-6,9-10,13-14,18,24,29H,7-8,11-12,15,28H2,1-4H3
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n/an/a 4.10n/an/an/an/a6.2n/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
In vitro binding affinity against HIV protease at pH 6.2.

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)		BDBM50078106
PNG
(3-(4-Amino-2-tert-butyl-5-methyl-phenylsulfanyl)-6...)
Show SMILES CCCCC1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(N)cc2C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C28H37NO4S/c1-6-7-13-28(14-12-19-8-10-20(30)11-9-19)17-23(31)25(26(32)33-28)34-24-15-18(2)22(29)16-21(24)27(3,4)5/h8-11,15-16,25,30H,6-7,12-14,17,29H2,1-5H3
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n/an/a 4.40n/an/an/an/a6.2n/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
In vitro binding affinity against HIV protease at pH 6.2.

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)		BDBM50078093
PNG
(CHEMBL37597 | N-(5-tert-Butyl-4-{4-hydroxy-6-[2-(4...)
Show SMILES CC(C)C1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(NC(=O)c3ccc(cc3)C#N)cc2C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C35H38N2O5S/c1-21(2)35(16-15-23-9-13-26(38)14-10-23)19-29(39)31(33(41)42-35)43-30-17-22(3)28(18-27(30)34(4,5)6)37-32(40)25-11-7-24(20-36)8-12-25/h7-14,17-18,21,31,38H,15-16,19H2,1-6H3,(H,37,40)
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n/an/a 5n/an/an/an/a6.2n/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
In vitro binding affinity against HIV protease at pH 6.2.

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)		BDBM50078103
PNG
(CHEMBL38154 | N-(5-tert-Butyl-4-{4-hydroxy-6-[2-(4...)
Show SMILES CC(C)C1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(NC(=O)c3ccncc3)cc2C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C33H38N2O5S/c1-20(2)33(14-11-22-7-9-24(36)10-8-22)19-27(37)29(31(39)40-33)41-28-17-21(3)26(18-25(28)32(4,5)6)35-30(38)23-12-15-34-16-13-23/h7-10,12-13,15-18,20,29,36H,11,14,19H2,1-6H3,(H,35,38)
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n/an/a 5.10n/an/an/an/a6.2n/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
In vitro binding affinity against HIV protease at pH 6.2.

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)		BDBM50078090
PNG
(CHEMBL432665 | N-(5-tert-Butyl-4-{4-hydroxy-6-[2-(...)
Show SMILES CC(C)C1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(NC(=O)c3cccnc3)cc2C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C33H38N2O5S/c1-20(2)33(14-13-22-9-11-24(36)12-10-22)18-27(37)29(31(39)40-33)41-28-16-21(3)26(17-25(28)32(4,5)6)35-30(38)23-8-7-15-34-19-23/h7-12,15-17,19-20,29,36H,13-14,18H2,1-6H3,(H,35,38)
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n/an/a 5.10n/an/an/an/a6.2n/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
In vitro binding affinity against HIV protease at pH 6.2.

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)		BDBM50078109
PNG
(3-(4-Amino-2-tert-butyl-5-methyl-phenylsulfanyl)-6...)
Show SMILES Cc1cc(SC2C(=O)CC(CCc3ccc(O)cc3)(OC2=O)C2CCCC2)c(cc1N)C(C)(C)C
Show InChI InChI=1S/C29H37NO4S/c1-18-15-25(22(16-23(18)30)28(2,3)4)35-26-24(32)17-29(34-27(26)33,20-7-5-6-8-20)14-13-19-9-11-21(31)12-10-19/h9-12,15-16,20,26,31H,5-8,13-14,17,30H2,1-4H3
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n/an/a 6n/an/an/an/a6.2n/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
In vitro binding affinity against HIV protease at pH 6.2.

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)		BDBM50078107
PNG
(CHEMBL38236 | Pyridine-2-carboxylic acid (5-tert-b...)
Show SMILES CC(C)C1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(NC(=O)c3ccccn3)cc2C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C33H38N2O5S/c1-20(2)33(15-14-22-10-12-23(36)13-11-22)19-27(37)29(31(39)40-33)41-28-17-21(3)26(18-24(28)32(4,5)6)35-30(38)25-9-7-8-16-34-25/h7-13,16-18,20,29,36H,14-15,19H2,1-6H3,(H,35,38)
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n/an/a 6.10n/an/an/an/a6.2n/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
In vitro binding affinity against HIV protease at pH 6.2.

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)		BDBM2183
PNG
((3-(2-tert-Butyl-4-hydroxy-5-methyl-phenylsulfanyl...)
Show SMILES Cc1cc(SC2C(=O)CC(C)(CCc3ccc(O)cc3)OC2=O)c(cc1O)C(C)(C)C
Show InChI InChI=1S/C25H30O5S/c1-15-12-21(18(13-19(15)27)24(2,3)4)31-22-20(28)14-25(5,30-23(22)29)11-10-16-6-8-17(26)9-7-16/h6-9,12-13,22,26-27H,10-11,14H2,1-5H3
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n/an/a 6.5n/an/an/an/a6.2n/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
In vitro binding affinity against HIV protease at pH 6.2.

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)		BDBM50078108
PNG
(3-(4-Amino-2-tert-butyl-5-methyl-phenylsulfanyl)-6...)
Show SMILES CC(C)C1(CCc2ccc(N)cc2)CC(=O)C(Sc2cc(C)c(N)cc2C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C27H36N2O3S/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/h7-10,13-14,16,24H,11-12,15,28-29H2,1-6H3
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n/an/a 7.5n/an/an/an/a6.2n/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
In vitro binding affinity against HIV protease at pH 6.2.

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)		BDBM50078092
PNG
(3-(4-Amino-2-tert-butyl-5-methyl-phenylsulfanyl)-4...)
Show SMILES CCCCCC1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(N)cc2C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C29H39NO4S/c1-6-7-8-14-29(15-13-20-9-11-21(31)12-10-20)18-24(32)26(27(33)34-29)35-25-16-19(2)23(30)17-22(25)28(3,4)5/h9-12,16-17,26,31H,6-8,13-15,18,30H2,1-5H3
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n/an/a 7.70n/an/an/an/a6.2n/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
In vitro binding affinity against HIV protease at pH 6.2.

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)		BDBM408
PNG
(3-[(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl]-...)
Show SMILES Cc1cc(SC2C(=O)CC(C)(CCc3ccc(O)cc3)OC2=O)c(cc1N)C(C)(C)C
Show InChI InChI=1S/C25H31NO4S/c1-15-12-21(18(13-19(15)26)24(2,3)4)31-22-20(28)14-25(5,30-23(22)29)11-10-16-6-8-17(27)9-7-16/h6-9,12-13,22,27H,10-11,14,26H2,1-5H3
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n/an/a 9.60n/an/an/an/a6.2n/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
In vitro binding affinity against HIV protease at pH 6.2.

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)		BDBM50078104
PNG
((S)-3-(2-tert-Butyl-5-methyl-phenylsulfanyl)-4-hyd...)
Show SMILES Cc1ccc(c(SC2C(=O)C[C@](CCc3ccccc3)(OC2=O)c2ccccc2)c1)C(C)(C)C
Show InChI InChI=1S/C30H32O3S/c1-21-15-16-24(29(2,3)4)26(19-21)34-27-25(31)20-30(33-28(27)32,23-13-9-6-10-14-23)18-17-22-11-7-5-8-12-22/h5-16,19,27H,17-18,20H2,1-4H3/t27?,30-/m0/s1
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n/an/a 10n/an/an/an/a4.7n/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
In vitro binding affinity of the compound to HIV protease was determined at pH 4.7

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)		BDBM50078100
PNG
(3-(2-tert-Butyl-4-dimethylamino-5-methyl-phenylsul...)
Show SMILES CC(C)C1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(cc2C(C)(C)C)N(C)C)C(=O)O1
Show InChI InChI=1S/C29H39NO4S/c1-18(2)29(14-13-20-9-11-21(31)12-10-20)17-24(32)26(27(33)34-29)35-25-15-19(3)23(30(7)8)16-22(25)28(4,5)6/h9-12,15-16,18,26,31H,13-14,17H2,1-8H3
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n/an/a 11n/an/an/an/a6.2n/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
In vitro binding affinity against HIV protease at pH 6.2.

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)		BDBM50078089
PNG
(3-(4-Amino-2-tert-butyl-5-methyl-phenylsulfanyl)-4...)
Show SMILES Cc1cc(SC2C(=O)CC(CCc3ccccc3)(OC2=O)c2ccccc2)c(cc1N)C(C)(C)C
Show InChI InChI=1S/C30H33NO3S/c1-20-17-26(23(18-24(20)31)29(2,3)4)35-27-25(32)19-30(34-28(27)33,22-13-9-6-10-14-22)16-15-21-11-7-5-8-12-21/h5-14,17-18,27H,15-16,19,31H2,1-4H3
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n/an/a 11n/an/an/an/a6.2n/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
In vitro binding affinity against HIV protease at pH 6.2.

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)		BDBM50078097
PNG
(CHEMBL36600 | N-(5-tert-Butyl-4-{4-hydroxy-6-[2-(4...)
Show SMILES CC(C)C1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(NC(=O)c3ccc(cc3)C(F)(F)F)cc2C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C35H38F3NO5S/c1-20(2)34(16-15-22-7-13-25(40)14-8-22)19-28(41)30(32(43)44-34)45-29-17-21(3)27(18-26(29)33(4,5)6)39-31(42)23-9-11-24(12-10-23)35(36,37)38/h7-14,17-18,20,30,40H,15-16,19H2,1-6H3,(H,39,42)
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n/an/a 12n/an/an/an/a6.2n/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
In vitro binding affinity against HIV protease at pH 6.2.

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)		BDBM50078096
PNG
(CHEMBL35664 | N-(5-tert-Butyl-4-{4-hydroxy-6-[2-(4...)
Show SMILES CC(C)C1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(NC(=O)c3ccccc3)cc2C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C34H39NO5S/c1-21(2)34(17-16-23-12-14-25(36)15-13-23)20-28(37)30(32(39)40-34)41-29-18-22(3)27(19-26(29)33(4,5)6)35-31(38)24-10-8-7-9-11-24/h7-15,18-19,21,30,36H,16-17,20H2,1-6H3,(H,35,38)
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n/an/a 13n/an/an/an/a6.2n/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
In vitro binding affinity against HIV protease at pH 6.2.

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)		BDBM50078091
PNG
(CHEMBL284341 | N-[5-tert-Butyl-4-(4-hydroxy-6-isop...)
Show SMILES CC(C)C1(CCc2ccccc2)CC(=O)C(Sc2cc(C)c(NC(=O)c3ccc(cc3)C#N)cc2C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C35H38N2O4S/c1-22(2)35(17-16-24-10-8-7-9-11-24)20-29(38)31(33(40)41-35)42-30-18-23(3)28(19-27(30)34(4,5)6)37-32(39)26-14-12-25(21-36)13-15-26/h7-15,18-19,22,31H,16-17,20H2,1-6H3,(H,37,39)
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n/an/a 14n/an/an/an/a6.2n/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
In vitro binding affinity against HIV protease at pH 6.2.

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)		BDBM50078111
PNG
(3-(4-Amino-2-tert-butyl-5-methyl-phenylsulfanyl)-4...)
Show SMILES CC(C)CC1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(N)cc2C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C28H37NO4S/c1-17(2)15-28(12-11-19-7-9-20(30)10-8-19)16-23(31)25(26(32)33-28)34-24-13-18(3)22(29)14-21(24)27(4,5)6/h7-10,13-14,17,25,30H,11-12,15-16,29H2,1-6H3
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n/an/a 14n/an/an/an/a6.2n/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
In vitro binding affinity against HIV protease at pH 6.2.

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)		BDBM50078101
PNG
(CHEMBL34008 | N-(5-tert-Butyl-4-{4-hydroxy-6-[2-(4...)
Show SMILES CC(C)C1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(NC(=O)c3cccc(c3)C#N)cc2C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C35H38N2O5S/c1-21(2)35(15-14-23-10-12-26(38)13-11-23)19-29(39)31(33(41)42-35)43-30-16-22(3)28(18-27(30)34(4,5)6)37-32(40)25-9-7-8-24(17-25)20-36/h7-13,16-18,21,31,38H,14-15,19H2,1-6H3,(H,37,40)
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n/an/a 15n/an/an/an/a6.2n/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
In vitro binding affinity against HIV protease at pH 6.2.

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)		BDBM2574
PNG
(3-[(2-tert-butylphenyl)sulfanyl]-4-hydroxy-6-pheny...)
Show SMILES CC(C)(C)c1ccccc1Sc1c(O)cc(oc1=O)-c1ccccc1
Show InChI InChI=1S/C21H20O3S/c1-21(2,3)15-11-7-8-12-18(15)25-19-16(22)13-17(24-20(19)23)14-9-5-4-6-10-14/h4-13,22H,1-3H3
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n/an/a 17n/an/an/an/a4.7n/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
In vitro binding affinity of the compound to HIV protease was determined at pH 4.7

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)		BDBM50078099
PNG
(3-(4-Amino-2-tert-butyl-5-methyl-phenylsulfanyl)-6...)
Show SMILES Cc1cc(SC2C(=O)CC(CCc3ccc(O)cc3)(OC2=O)C2CCCCC2)c(cc1N)C(C)(C)C
Show InChI InChI=1S/C30H39NO4S/c1-19-16-26(23(17-24(19)31)29(2,3)4)36-27-25(33)18-30(35-28(27)34,21-8-6-5-7-9-21)15-14-20-10-12-22(32)13-11-20/h10-13,16-17,21,27,32H,5-9,14-15,18,31H2,1-4H3
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n/an/a 20n/an/an/an/a6.2n/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
In vitro binding affinity against HIV protease at pH 6.2.

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)		BDBM50078102
PNG
(CHEMBL34479 | N-(5-tert-Butyl-4-{4-hydroxy-6-[2-(4...)
Show SMILES CC(C)C1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(NC(=O)CC(C)(C)C)cc2C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C33H45NO5S/c1-20(2)33(15-14-22-10-12-23(35)13-11-22)18-26(36)29(30(38)39-33)40-27-16-21(3)25(17-24(27)32(7,8)9)34-28(37)19-31(4,5)6/h10-13,16-17,20,29,35H,14-15,18-19H2,1-9H3,(H,34,37)
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n/an/a 60n/an/an/an/a6.2n/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
In vitro binding affinity against HIV protease at pH 6.2.

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)		BDBM50078110
PNG
((5-tert-Butyl-4-{4-hydroxy-6-[2-(4-hydroxy-phenyl)...)
Show SMILES CC(C)C1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(NC(=O)OC(C)(C)C)cc2C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C32H43NO6S/c1-19(2)32(15-14-21-10-12-22(34)13-11-21)18-25(35)27(28(36)38-32)40-26-16-20(3)24(17-23(26)30(4,5)6)33-29(37)39-31(7,8)9/h10-13,16-17,19,27,34H,14-15,18H2,1-9H3,(H,33,37)
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n/an/a 91n/an/an/an/a6.2n/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
In vitro binding affinity against HIV protease at pH 6.2.

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


BindingDB Entry DOI: 10.7270/Q2668CC2
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%