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PubMed code 10514275

Compile data set for download or QSAR
Found 7 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)		BDBM346
PNG
((3R,4S,5S,6R)-4,5-dihydroxy-2,7-bis({[4-(hydroxyme...)
Show SMILES OCc1ccc(CN2[C@H](COc3ccccc3)[C@H](O)[C@@H](O)[C@@H](COc3ccccc3)N(Cc3ccc(CO)cc3)S2(=O)=O)cc1 |r|
Show InChI InChI=1S/C34H38N2O8S/c37-21-27-15-11-25(12-16-27)19-35-31(23-43-29-7-3-1-4-8-29)33(39)34(40)32(24-44-30-9-5-2-6-10-30)36(45(35,41)42)20-26-13-17-28(22-38)18-14-26/h1-18,31-34,37-40H,19-24H2/t31-,32-,33+,34+/m1/s1
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 3.10n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 Protease expressed in Escherichia coli

J Med Chem 42: 4054-61 (1999)


BindingDB Entry DOI: 10.7270/Q2C53K2T
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50081545
PNG
(1-{3-[(3R,4S,5S,6R)-4,5-Dihydroxy-7-(3-{1-[(Z)-hyd...)
Show SMILES CC(N=O)c1cccc(CN2[C@H](COc3ccccc3)[C@H](O)[C@@H](O)[C@@H](COc3ccccc3)N(Cc3cccc(c3)C(C)N=O)S2(=O)=O)c1
Show InChI InChI=1S/C36H40N4O8S/c1-25(37-43)29-13-9-11-27(19-29)21-39-33(23-47-31-15-5-3-6-16-31)35(41)36(42)34(24-48-32-17-7-4-8-18-32)40(49(39,45)46)22-28-12-10-14-30(20-28)26(2)38-44/h3-20,25-26,33-36,41-42H,21-24H2,1-2H3/t25?,26?,33-,34-,35+,36+/m1/s1
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 3.40n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 Protease expressed in Escherichia coli

J Med Chem 42: 4054-61 (1999)


BindingDB Entry DOI: 10.7270/Q2C53K2T
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM1163
PNG
((3R,4S,5S,6R)-2,7-Dibenzyl-3,6-bis(phenoxymethyl)-...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](COc2ccccc2)N(Cc2ccccc2)S(=O)(=O)N(Cc2ccccc2)[C@@H]1COc1ccccc1 |r|
Show InChI InChI=1S/C32H34N2O6S/c35-31-29(23-39-27-17-9-3-10-18-27)33(21-25-13-5-1-6-14-25)41(37,38)34(22-26-15-7-2-8-16-26)30(32(31)36)24-40-28-19-11-4-12-20-28/h1-20,29-32,35-36H,21-24H2/t29-,30-,31+,32+/m1/s1
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 19n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 Protease expressed in Escherichia coli

J Med Chem 42: 4054-61 (1999)


BindingDB Entry DOI: 10.7270/Q2C53K2T
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM344
PNG
((3R,4S,5S,6R)-4,5-dihydroxy-2,7-bis({[3-(2-hydroxy...)
Show SMILES OCCc1cccc(CN2[C@H](COc3ccccc3)[C@H](O)[C@@H](O)[C@@H](COc3ccccc3)N(Cc3cccc(CCO)c3)S2(=O)=O)c1 |r|
Show InChI InChI=1S/C36H42N2O8S/c39-19-17-27-9-7-11-29(21-27)23-37-33(25-45-31-13-3-1-4-14-31)35(41)36(42)34(26-46-32-15-5-2-6-16-32)38(47(37,43)44)24-30-12-8-10-28(22-30)18-20-40/h1-16,21-22,33-36,39-42H,17-20,23-26H2/t33-,34-,35+,36+/m1/s1
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 43n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 Protease expressed in Escherichia coli

J Med Chem 42: 4054-61 (1999)


BindingDB Entry DOI: 10.7270/Q2C53K2T
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM343
PNG
((3R,4S,5S,6R)-2,7-bis[(3-acetylphenyl)methyl]-4,5-...)
Show SMILES CC(=O)c1cccc(CN2[C@H](COc3ccccc3)[C@H](O)[C@@H](O)[C@@H](COc3ccccc3)N(Cc3cccc(c3)C(C)=O)S2(=O)=O)c1 |r|
Show InChI InChI=1S/C36H38N2O8S/c1-25(39)29-13-9-11-27(19-29)21-37-33(23-45-31-15-5-3-6-16-31)35(41)36(42)34(24-46-32-17-7-4-8-18-32)38(47(37,43)44)22-28-12-10-14-30(20-28)26(2)40/h3-20,33-36,41-42H,21-24H2,1-2H3/t33-,34-,35+,36+/m1/s1
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 59n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 Protease expressed in Escherichia coli

J Med Chem 42: 4054-61 (1999)


BindingDB Entry DOI: 10.7270/Q2C53K2T
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM347
PNG
(CHEMBL133573 | Cyclic Sulfamide deriv. 25)
Show SMILES COC(=O)c1ccc(CN2[C@H](COc3ccccc3)[C@H](O)[C@@H](O)[C@@H](COc3ccccc3)N(Cc3ccc(cc3)C(=O)OC)S2(=O)=O)cc1 |r|
Show InChI InChI=1S/C36H38N2O10S/c1-45-35(41)27-17-13-25(14-18-27)21-37-31(23-47-29-9-5-3-6-10-29)33(39)34(40)32(24-48-30-11-7-4-8-12-30)38(49(37,43)44)22-26-15-19-28(20-16-26)36(42)46-2/h3-20,31-34,39-40H,21-24H2,1-2H3/t31-,32-,33+,34+/m1/s1
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 84n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 Protease expressed in Escherichia coli

J Med Chem 42: 4054-61 (1999)


BindingDB Entry DOI: 10.7270/Q2C53K2T
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM345
PNG
((3R,4S,5S,6R)-2,7-bis({[3-(2,2-dimethoxyethyl)phen...)
Show SMILES COC(Cc1cccc(CN2[C@H](COc3ccccc3)[C@H](O)[C@@H](O)[C@@H](COc3ccccc3)N(Cc3cccc(CC(OC)OC)c3)S2(=O)=O)c1)OC |r|
Show InChI InChI=1S/C40H50N2O10S/c1-47-37(48-2)23-29-13-11-15-31(21-29)25-41-35(27-51-33-17-7-5-8-18-33)39(43)40(44)36(28-52-34-19-9-6-10-20-34)42(53(41,45)46)26-32-16-12-14-30(22-32)24-38(49-3)50-4/h5-22,35-40,43-44H,23-28H2,1-4H3/t35-,36-,39+,40+/m1/s1
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 540n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 Protease expressed in Escherichia coli

J Med Chem 42: 4054-61 (1999)


BindingDB Entry DOI: 10.7270/Q2C53K2T
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%