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PubMed code 10450973

Compile data set for download or QSAR
Found 21 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)		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
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)		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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n/an/a<1n/an/an/an/a6.2n/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibitory concentration 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
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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n/an/a 1n/an/an/an/a6.2n/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)		BDBM50079704
PNG
(3-(3-tert-Butyl-benzo[b]thiophen-2-ylsulfanyl)-4-h...)
Show SMILES CC(C)(C)c1c(SC2C(=O)CC(CCc3ccccc3)(OC2=O)c2ccccc2)sc2ccccc12
Show InChI InChI=1S/C31H30O3S2/c1-30(2,3)26-23-16-10-11-17-25(23)35-29(26)36-27-24(32)20-31(34-28(27)33,22-14-8-5-9-15-22)19-18-21-12-6-4-7-13-21/h4-17,27H,18-20H2,1-3H3
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n/an/a 7n/an/an/an/a4.7n/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibitory concentration 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
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM2512
PNG
(3-[(2-tert-butyl-5-methylphenyl)sulfanyl]-4-hydrox...)
Show SMILES Cc1ccc(c(SC2C(=O)CC(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
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n/an/a 10n/an/an/an/a4.7n/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibitory concentration 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
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50079697
PNG
(3-(3-tert-Butyl-benzofuran-2-ylsulfanyl)-4-hydroxy...)
Show SMILES CC(C)(C)c1c(SC2C(=O)CC(CCc3ccccc3)(OC2=O)c2ccccc2)oc2ccccc12
Show InChI InChI=1S/C31H30O4S/c1-30(2,3)26-23-16-10-11-17-25(23)34-29(26)36-27-24(32)20-31(35-28(27)33,22-14-8-5-9-15-22)19-18-21-12-6-4-7-13-21/h4-17,27H,18-20H2,1-3H3
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n/an/a 11n/an/an/an/a4.7n/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibitory concentration 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
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50079704
PNG
(3-(3-tert-Butyl-benzo[b]thiophen-2-ylsulfanyl)-4-h...)
Show SMILES CC(C)(C)c1c(SC2C(=O)CC(CCc3ccccc3)(OC2=O)c2ccccc2)sc2ccccc12
Show InChI InChI=1S/C31H30O3S2/c1-30(2,3)26-23-16-10-11-17-25(23)35-29(26)36-27-24(32)20-31(34-28(27)33,22-14-8-5-9-15-22)19-18-21-12-6-4-7-13-21/h4-17,27H,18-20H2,1-3H3
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n/an/a 17n/an/an/an/a6.2n/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibitory concentration 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
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50079702
PNG
(3-(3-tert-Butyl-5,6,7,8-tetrahydro-naphthalen-2-yl...)
Show SMILES CC(C)(C)c1cc2CCCCc2cc1SC1C(=O)CC(CCc2ccccc2)(OC1=O)c1ccccc1
Show InChI InChI=1S/C33H36O3S/c1-32(2,3)27-20-24-14-10-11-15-25(24)21-29(27)37-30-28(34)22-33(36-31(30)35,26-16-8-5-9-17-26)19-18-23-12-6-4-7-13-23/h4-9,12-13,16-17,20-21,30H,10-11,14-15,18-19,22H2,1-3H3
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n/an/a 28n/an/an/an/a4.7n/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibitory concentration 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
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50079707
PNG
(3-(3-Ethyl-benzo[b]thiophen-2-ylsulfanyl)-4-hydrox...)
Show SMILES CCc1c(SC2C(=O)CC(CCc3ccccc3)(OC2=O)c2ccccc2)sc2ccccc12
Show InChI InChI=1S/C29H26O3S2/c1-2-22-23-15-9-10-16-25(23)33-28(22)34-26-24(30)19-29(32-27(26)31,21-13-7-4-8-14-21)18-17-20-11-5-3-6-12-20/h3-16,26H,2,17-19H2,1H3
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n/an/a 28n/an/an/an/a4.7n/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibitory concentration 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
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM2512
PNG
(3-[(2-tert-butyl-5-methylphenyl)sulfanyl]-4-hydrox...)
Show SMILES Cc1ccc(c(SC2C(=O)CC(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
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n/an/a 35n/an/an/an/a6.2n/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)		BDBM50079698
PNG
(4-Hydroxy-3-(3-methyl-benzo[b]thiophen-2-ylsulfany...)
Show SMILES Cc1c(SC2C(=O)CC(CCc3ccccc3)(OC2=O)c2ccccc2)sc2ccccc12
Show InChI InChI=1S/C28H24O3S2/c1-19-22-14-8-9-15-24(22)32-27(19)33-25-23(29)18-28(31-26(25)30,21-12-6-3-7-13-21)17-16-20-10-4-2-5-11-20/h2-15,25H,16-18H2,1H3
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n/an/a 74n/an/an/an/a4.7n/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibitory concentration 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
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50079701
PNG
(3-(6-tert-Butyl-indan-5-ylsulfanyl)-4-hydroxy-6-ph...)
Show SMILES CC(C)(C)c1cc2CCCc2cc1SC1C(=O)CC(CCc2ccccc2)(OC1=O)c1ccccc1
Show InChI InChI=1S/C32H34O3S/c1-31(2,3)26-19-23-13-10-14-24(23)20-28(26)36-29-27(33)21-32(35-30(29)34,25-15-8-5-9-16-25)18-17-22-11-6-4-7-12-22/h4-9,11-12,15-16,19-20,29H,10,13-14,17-18,21H2,1-3H3
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n/an/a 130n/an/an/an/a6.2n/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)		BDBM50079701
PNG
(3-(6-tert-Butyl-indan-5-ylsulfanyl)-4-hydroxy-6-ph...)
Show SMILES CC(C)(C)c1cc2CCCc2cc1SC1C(=O)CC(CCc2ccccc2)(OC1=O)c1ccccc1
Show InChI InChI=1S/C32H34O3S/c1-31(2,3)26-19-23-13-10-14-24(23)20-28(26)36-29-27(33)21-32(35-30(29)34,25-15-8-5-9-16-25)18-17-22-11-6-4-7-12-22/h4-9,11-12,15-16,19-20,29H,10,13-14,17-18,21H2,1-3H3
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n/an/a 130n/an/an/an/a6.2n/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)		BDBM50079709
PNG
(4-Hydroxy-3-(3-methyl-thiophen-2-ylsulfanyl)-6-phe...)
Show SMILES Cc1ccsc1SC1C(=O)CC(CCc2ccccc2)(OC1=O)c1ccccc1
Show InChI InChI=1S/C24H22O3S2/c1-17-13-15-28-23(17)29-21-20(25)16-24(27-22(21)26,19-10-6-3-7-11-19)14-12-18-8-4-2-5-9-18/h2-11,13,15,21H,12,14,16H2,1H3
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n/an/a 195n/an/an/an/a4.7n/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibitory concentration 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
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50079697
PNG
(3-(3-tert-Butyl-benzofuran-2-ylsulfanyl)-4-hydroxy...)
Show SMILES CC(C)(C)c1c(SC2C(=O)CC(CCc3ccccc3)(OC2=O)c2ccccc2)oc2ccccc12
Show InChI InChI=1S/C31H30O4S/c1-30(2,3)26-23-16-10-11-17-25(23)34-29(26)36-27-24(32)20-31(35-28(27)33,22-14-8-5-9-15-22)19-18-21-12-6-4-7-13-21/h4-17,27H,18-20H2,1-3H3
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n/an/a 210n/an/an/an/a6.2n/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)		BDBM50079705
PNG
(3-(2-tert-Butyl-benzofuran-3-ylsulfanyl)-4-hydroxy...)
Show SMILES CC(C)(C)c1oc2ccccc2c1SC1C(=O)CC(CCc2ccccc2)(OC1=O)c1ccccc1
Show InChI InChI=1S/C31H30O4S/c1-30(2,3)28-26(23-16-10-11-17-25(23)34-28)36-27-24(32)20-31(35-29(27)33,22-14-8-5-9-15-22)19-18-21-12-6-4-7-13-21/h4-17,27H,18-20H2,1-3H3
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n/an/a 211n/an/an/an/a6.2n/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)		BDBM50079705
PNG
(3-(2-tert-Butyl-benzofuran-3-ylsulfanyl)-4-hydroxy...)
Show SMILES CC(C)(C)c1oc2ccccc2c1SC1C(=O)CC(CCc2ccccc2)(OC1=O)c1ccccc1
Show InChI InChI=1S/C31H30O4S/c1-30(2,3)28-26(23-16-10-11-17-25(23)34-28)36-27-24(32)20-31(35-29(27)33,22-14-8-5-9-15-22)19-18-21-12-6-4-7-13-21/h4-17,27H,18-20H2,1-3H3
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n/an/a 211n/an/an/an/a6.2n/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibitory concentration 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
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50079703
PNG
(4-Hydroxy-6-phenethyl-6-phenyl-3-(thiophen-2-ylsul...)
Show SMILES O=C1CC(CCc2ccccc2)(OC(=O)C1Sc1cccs1)c1ccccc1
Show InChI InChI=1S/C23H20O3S2/c24-19-16-23(18-10-5-2-6-11-18,14-13-17-8-3-1-4-9-17)26-22(25)21(19)28-20-12-7-15-27-20/h1-12,15,21H,13-14,16H2
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n/an/a 290n/an/an/an/a4.7n/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibitory concentration 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
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50079708
PNG
(3-(Benzo[b]thiophen-2-ylsulfanyl)-4-hydroxy-6-phen...)
Show SMILES O=C1CC(CCc2ccccc2)(OC(=O)C1Sc1cc2ccccc2s1)c1ccccc1
Show InChI InChI=1S/C27H22O3S2/c28-22-18-27(21-12-5-2-6-13-21,16-15-19-9-3-1-4-10-19)30-26(29)25(22)32-24-17-20-11-7-8-14-23(20)31-24/h1-14,17,25H,15-16,18H2
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
PubMed
n/an/a 363n/an/an/an/a4.7n/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibitory concentration 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
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50079699
PNG
(3-(1-tert-Butyl-1H-benzoimidazol-2-ylsulfanyl)-4-h...)
Show SMILES CC(C)(C)n1c(SC2C(=O)CC(CCc3ccccc3)(OC2=O)c2ccccc2)nc2ccccc12
Show InChI InChI=1S/C30H30N2O3S/c1-29(2,3)32-24-17-11-10-16-23(24)31-28(32)36-26-25(33)20-30(35-27(26)34,22-14-8-5-9-15-22)19-18-21-12-6-4-7-13-21/h4-17,26H,18-20H2,1-3H3
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 505n/an/an/an/a4.7n/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibitory concentration 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
* indicates data uncertainty>20%