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PubMed code 9748353

Compile data set for download or QSAR
Found 13 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)		BDBM50066918
PNG
((2R,3R,4R,5R)-2,5-Bis-benzyloxy-3,4-dihydroxy-hexa...)
Show SMILES O[C@H]([C@@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)[C@@H](OCc1ccccc1)C(=O)N[C@H]1[C@@H](O)Cc2ccccc12
Show InChI InChI=1S/C38H40N2O8/c41-29-19-25-15-7-9-17-27(25)31(29)39-37(45)35(47-21-23-11-3-1-4-12-23)33(43)34(44)36(48-22-24-13-5-2-6-14-24)38(46)40-32-28-18-10-8-16-26(28)20-30(32)42/h1-18,29-36,41-44H,19-22H2,(H,39,45)(H,40,46)/t29-,30+,31+,32-,33-,34-,35-,36-/m1/s1
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 0.200n/an/an/an/an/an/an/an/a



Linköping University

Curated by ChEMBL


Assay Description
Inhibitory activity against purified HIV-1 protease expressed in E. coli in sensitive fluorometric assay

J Med Chem 41: 3782-92 (1998)


Article DOI: 10.1021/jm970777b
BindingDB Entry DOI: 10.7270/Q2PK0F93
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM348
PNG
((2R,3R,4R,5R)-2,5-bis(benzyloxy)-3,4-dihydroxy-N,N...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)NC)C(C)C |r|
Show InChI InChI=1S/C32H46N4O8/c1-19(2)23(29(39)33-5)35-31(41)27(43-17-21-13-9-7-10-14-21)25(37)26(38)28(44-18-22-15-11-8-12-16-22)32(42)36-24(20(3)4)30(40)34-6/h7-16,19-20,23-28,37-38H,17-18H2,1-6H3,(H,33,39)(H,34,40)(H,35,41)(H,36,42)/t23-,24-,25+,26+,27+,28+/m0/s1
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 0.400n/an/an/an/an/an/an/an/a



Linköping University

Curated by ChEMBL


Assay Description
Inhibitory activity against purified HIV-1 protease expressed in E. coli in sensitive fluorometric assay

J Med Chem 41: 3782-92 (1998)


Article DOI: 10.1021/jm970777b
BindingDB Entry DOI: 10.7270/Q2PK0F93
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50066915
PNG
((2R,3R,4R,5R)-2,5-Bis-benzyloxy-3,4-dihydroxy-hexa...)
Show SMILES CC[C@H](C)C(NC(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)NC([C@H](C)CC)C(=O)NC)C(=O)NC
Show InChI InChI=1S/C34H50N4O8/c1-7-21(3)25(31(41)35-5)37-33(43)29(45-19-23-15-11-9-12-16-23)27(39)28(40)30(46-20-24-17-13-10-14-18-24)34(44)38-26(22(4)8-2)32(42)36-6/h9-18,21-22,25-30,39-40H,7-8,19-20H2,1-6H3,(H,35,41)(H,36,42)(H,37,43)(H,38,44)/t21-,22+,25?,26?,27-,28-,29-,30-/m1/s1
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 0.900n/an/an/an/an/an/an/an/a



Linköping University

Curated by ChEMBL


Assay Description
Inhibitory activity against purified HIV-1 protease expressed in E. coli in sensitive fluorometric assay

J Med Chem 41: 3782-92 (1998)


Article DOI: 10.1021/jm970777b
BindingDB Entry DOI: 10.7270/Q2PK0F93
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50066919
PNG
((2R,3R,4R,5R)-2,5-Bis-benzyloxy-3,4-dihydroxy-hexa...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@H](C(=O)NC)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C38H42N4O8/c1-39-35(45)29(27-19-11-5-12-20-27)41-37(47)33(49-23-25-15-7-3-8-16-25)31(43)32(44)34(50-24-26-17-9-4-10-18-26)38(48)42-30(36(46)40-2)28-21-13-6-14-22-28/h3-22,29-34,43-44H,23-24H2,1-2H3,(H,39,45)(H,40,46)(H,41,47)(H,42,48)/t29-,30-,31+,32+,33+,34+/m0/s1
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 2.30n/an/an/an/an/an/an/an/a



Linköping University

Curated by ChEMBL


Assay Description
Inhibitory activity against purified HIV-1 protease expressed in E. coli in sensitive fluorometric assay

J Med Chem 41: 3782-92 (1998)


Article DOI: 10.1021/jm970777b
BindingDB Entry DOI: 10.7270/Q2PK0F93
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50066914
PNG
((2R,3R,4R,5R)-2,5-Bis-benzyloxy-3,4-dihydroxy-hexa...)
Show SMILES CNC(=O)C(NC(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)NC(C(=O)NC)c1cccc(F)c1)c1cccc(F)c1
Show InChI InChI=1S/C38H40F2N4O8/c1-41-35(47)29(25-15-9-17-27(39)19-25)43-37(49)33(51-21-23-11-5-3-6-12-23)31(45)32(46)34(52-22-24-13-7-4-8-14-24)38(50)44-30(36(48)42-2)26-16-10-18-28(40)20-26/h3-20,29-34,45-46H,21-22H2,1-2H3,(H,41,47)(H,42,48)(H,43,49)(H,44,50)/t29?,30?,31-,32-,33-,34-/m1/s1
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 81n/an/an/an/an/an/an/an/a



Linköping University

Curated by ChEMBL


Assay Description
Inhibitory activity against purified HIV-1 protease expressed in E. coli in sensitive fluorometric assay

J Med Chem 41: 3782-92 (1998)


Article DOI: 10.1021/jm970777b
BindingDB Entry DOI: 10.7270/Q2PK0F93
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50066923
PNG
((2R,3R,4R,5R)-2,5-Bis-benzyloxy-3,4-dihydroxy-hexa...)
Show SMILES CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC
Show InChI InChI=1S/C40H46N4O8/c1-41-37(47)31(23-27-15-7-3-8-16-27)43-39(49)35(51-25-29-19-11-5-12-20-29)33(45)34(46)36(52-26-30-21-13-6-14-22-30)40(50)44-32(38(48)42-2)24-28-17-9-4-10-18-28/h3-22,31-36,45-46H,23-26H2,1-2H3,(H,41,47)(H,42,48)(H,43,49)(H,44,50)/t31-,32-,33+,34+,35+,36+/m0/s1
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 140n/an/an/an/an/an/an/an/a



Linköping University

Curated by ChEMBL


Assay Description
Inhibitory activity against purified HIV-1 protease expressed in E. coli in sensitive fluorometric assay

J Med Chem 41: 3782-92 (1998)


Article DOI: 10.1021/jm970777b
BindingDB Entry DOI: 10.7270/Q2PK0F93
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50066917
PNG
((2R,3R,4R,5R)-2,5-Bis-benzyloxy-3,4-dihydroxy-hexa...)
Show SMILES CNC(=O)C(NC(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)NC([C@H](C)O)C(=O)NC)[C@@H](C)O
Show InChI InChI=1S/C30H42N4O10/c1-17(35)21(27(39)31-3)33-29(41)25(43-15-19-11-7-5-8-12-19)23(37)24(38)26(44-16-20-13-9-6-10-14-20)30(42)34-22(18(2)36)28(40)32-4/h5-14,17-18,21-26,35-38H,15-16H2,1-4H3,(H,31,39)(H,32,40)(H,33,41)(H,34,42)/t17-,18+,21?,22?,23-,24-,25-,26-/m1/s1
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 500n/an/an/an/an/an/an/an/a



Linköping University

Curated by ChEMBL


Assay Description
Inhibitory activity against purified HIV-1 protease expressed in E. coli in sensitive fluorometric assay

J Med Chem 41: 3782-92 (1998)


Article DOI: 10.1021/jm970777b
BindingDB Entry DOI: 10.7270/Q2PK0F93
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50066913
PNG
((2R,3R,4R,5R)-2,5-Bis-benzyloxy-3,4-dihydroxy-hexa...)
Show SMILES CNC(=O)[C@H](CCSC)NC(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@@H](CCSC)C(=O)NC
Show InChI InChI=1S/C32H46N4O8S2/c1-33-29(39)23(15-17-45-3)35-31(41)27(43-19-21-11-7-5-8-12-21)25(37)26(38)28(44-20-22-13-9-6-10-14-22)32(42)36-24(16-18-46-4)30(40)34-2/h5-14,23-28,37-38H,15-20H2,1-4H3,(H,33,39)(H,34,40)(H,35,41)(H,36,42)/t23-,24-,25+,26+,27+,28+/m0/s1
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 660n/an/an/an/an/an/an/an/a



Linköping University

Curated by ChEMBL


Assay Description
Inhibitory activity against purified HIV-1 protease expressed in E. coli in sensitive fluorometric assay

J Med Chem 41: 3782-92 (1998)


Article DOI: 10.1021/jm970777b
BindingDB Entry DOI: 10.7270/Q2PK0F93
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50066922
PNG
((2R,3R,4R,5R)-2,5-Bis-benzyloxy-3,4-dihydroxy-hexa...)
Show SMILES O[C@H]([C@@H](O)[C@@H](OCc1ccccc1)C(=O)NCc1c(F)cccc1Cl)[C@@H](OCc1ccccc1)C(=O)NCc1c(F)cccc1Cl
Show InChI InChI=1S/C34H32Cl2F2N2O6/c35-25-13-7-15-27(37)23(25)17-39-33(43)31(45-19-21-9-3-1-4-10-21)29(41)30(42)32(46-20-22-11-5-2-6-12-22)34(44)40-18-24-26(36)14-8-16-28(24)38/h1-16,29-32,41-42H,17-20H2,(H,39,43)(H,40,44)/t29-,30-,31-,32-/m1/s1
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 2.00E+3n/an/an/an/an/an/an/an/a



Linköping University

Curated by ChEMBL


Assay Description
Inhibitory activity against purified HIV-1 protease expressed in E. coli in sensitive fluorometric assay

J Med Chem 41: 3782-92 (1998)


Article DOI: 10.1021/jm970777b
BindingDB Entry DOI: 10.7270/Q2PK0F93
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50066916
PNG
((2R,3R,4R,5R)-2,5-Bis-benzyloxy-3,4-dihydroxy-hexa...)
Show SMILES CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NC
Show InChI InChI=1S/C40H46N4O10/c1-41-37(49)31(21-25-13-17-29(45)18-14-25)43-39(51)35(53-23-27-9-5-3-6-10-27)33(47)34(48)36(54-24-28-11-7-4-8-12-28)40(52)44-32(38(50)42-2)22-26-15-19-30(46)20-16-26/h3-20,31-36,45-48H,21-24H2,1-2H3,(H,41,49)(H,42,50)(H,43,51)(H,44,52)/t31-,32-,33+,34+,35+,36+/m0/s1
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 5.00E+3n/an/an/an/an/an/an/an/a



Linköping University

Curated by ChEMBL


Assay Description
Inhibitory activity against purified HIV-1 protease expressed in E. coli in sensitive fluorometric assay

J Med Chem 41: 3782-92 (1998)


Article DOI: 10.1021/jm970777b
BindingDB Entry DOI: 10.7270/Q2PK0F93
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50066921
PNG
((2R,3R,4R,5R)-2,5-Bis-benzyloxy-3,4-dihydroxy-hexa...)
Show SMILES O[C@H]([C@@H](O)[C@@H](OCc1ccccc1)C(=O)NCc1cncs1)[C@@H](OCc1ccccc1)C(=O)NCc1cncs1
Show InChI InChI=1S/C28H30N4O6S2/c33-23(25(37-15-19-7-3-1-4-8-19)27(35)31-13-21-11-29-17-39-21)24(34)26(38-16-20-9-5-2-6-10-20)28(36)32-14-22-12-30-18-40-22/h1-12,17-18,23-26,33-34H,13-16H2,(H,31,35)(H,32,36)/t23-,24-,25-,26-/m1/s1
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 7.10E+3n/an/an/an/an/an/an/an/a



Linköping University

Curated by ChEMBL


Assay Description
Inhibitory activity against purified HIV-1 protease expressed in E. coli in sensitive fluorometric assay

J Med Chem 41: 3782-92 (1998)


Article DOI: 10.1021/jm970777b
BindingDB Entry DOI: 10.7270/Q2PK0F93
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM348
PNG
((2R,3R,4R,5R)-2,5-bis(benzyloxy)-3,4-dihydroxy-N,N...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)NC)C(C)C |r|
Show InChI InChI=1S/C32H46N4O8/c1-19(2)23(29(39)33-5)35-31(41)27(43-17-21-13-9-7-10-14-21)25(37)26(38)28(44-18-22-15-11-8-12-16-22)32(42)36-24(20(3)4)30(40)34-6/h7-16,19-20,23-28,37-38H,17-18H2,1-6H3,(H,33,39)(H,34,40)(H,35,41)(H,36,42)/t23-,24-,25+,26+,27+,28+/m0/s1
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n/an/a 15n/an/an/an/an/an/a



Linköping University

Curated by ChEMBL


Assay Description
inhibitory activity against purified HIV-1 protease in a standardized spectrophotometric assay expressed in E. coli

J Med Chem 41: 3782-92 (1998)


Article DOI: 10.1021/jm970777b
BindingDB Entry DOI: 10.7270/Q2PK0F93
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50066920
PNG
((S)-2-[(2R,3R,4R,5R)-2,5-Bis-benzyloxy-3,4-dihydro...)
Show SMILES COC(=O)[C@@H](NC(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)OC)C(C)C
Show InChI InChI=1S/C32H44N2O10/c1-19(2)23(31(39)41-5)33-29(37)27(43-17-21-13-9-7-10-14-21)25(35)26(36)28(44-18-22-15-11-8-12-16-22)30(38)34-24(20(3)4)32(40)42-6/h7-16,19-20,23-28,35-36H,17-18H2,1-6H3,(H,33,37)(H,34,38)/t23-,24-,25+,26+,27+,28+/m0/s1
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n/an/a 5.00E+3n/an/an/an/an/an/a



Linköping University

Curated by ChEMBL


Assay Description
inhibitory activity against purified HIV-1 protease in a standardized spectrophotometric assay expressed in E. coli

J Med Chem 41: 3782-92 (1998)


Article DOI: 10.1021/jm970777b
BindingDB Entry DOI: 10.7270/Q2PK0F93
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%