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PubMed code 8765511

Compile data set for download or QSAR
Found 14 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
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM566
PNG
((3S,3aR,7aS)-hexahydro-2H-furo[2,3-b]pyran-3-yl N-...)
Show SMILES [H][C@]1(CO[C@]2([H])OCCC[C@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C32H49N3O6/c1-32(2,3)34-29(37)26-17-22-12-7-8-13-23(22)18-35(26)19-27(36)25(16-21-10-5-4-6-11-21)33-31(38)41-28-20-40-30-24(28)14-9-15-39-30/h4-6,10-11,22-28,30,36H,7-9,12-20H2,1-3H3,(H,33,38)(H,34,37)/t22-,23+,24+,25-,26-,27+,28+,30-/m0/s1
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n/an/a 1.20n/an/an/an/a5.530



University of Illinois at Chicago



Assay Description
The IC50 values for the compounds were determined using purified HIV-1 Protease. Inhibition of the cleavage of the peptide H-Val-Ser-Gln-Asn-(L-beta-...

J Med Chem 39: 3278-90 (1996)


Article DOI: 10.1021/jm960128k
BindingDB Entry DOI: 10.7270/Q2CZ35CT
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM563
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl (1S,2R...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12 |r|
Show InChI InChI=1S/C31H47N3O6/c1-31(2,3)33-28(36)25-16-21-11-7-8-12-22(21)17-34(25)18-26(35)24(15-20-9-5-4-6-10-20)32-30(37)40-27-19-39-29-23(27)13-14-38-29/h4-6,9-10,21-27,29,35H,7-8,11-19H2,1-3H3,(H,32,37)(H,33,36)/t21-,22+,23-,24-,25-,26+,27-,29+/m0/s1
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n/an/a 1.80n/an/an/an/a5.530



University of Illinois at Chicago



Assay Description
The IC50 values for the compounds were determined using purified HIV-1 Protease. Inhibition of the cleavage of the peptide H-Val-Ser-Gln-Asn-(L-beta-...

J Med Chem 39: 3278-90 (1996)


Article DOI: 10.1021/jm960128k
BindingDB Entry DOI: 10.7270/Q2CZ35CT
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM573
PNG
((3R,3aS,5R,6aS)-5-methyl-hexahydrofuro[2,3-b]furan...)
Show SMILES [H][C@@]1(C)C[C@@]2([H])[C@]([H])(CO[C@@]2([H])O1)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C32H49N3O6/c1-20-14-24-28(19-39-30(24)40-20)41-31(38)33-25(15-21-10-6-5-7-11-21)27(36)18-35-17-23-13-9-8-12-22(23)16-26(35)29(37)34-32(2,3)4/h5-7,10-11,20,22-28,30,36H,8-9,12-19H2,1-4H3,(H,33,38)(H,34,37)/t20-,22+,23-,24+,25+,26+,27-,28+,30+/m1/s1
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n/an/a 4.10n/an/an/an/a5.530



University of Illinois at Chicago



Assay Description
The IC50 values for the compounds were determined using purified HIV-1 Protease. Inhibition of the cleavage of the peptide H-Val-Ser-Gln-Asn-(L-beta-...

J Med Chem 39: 3278-90 (1996)


Article DOI: 10.1021/jm960128k
BindingDB Entry DOI: 10.7270/Q2CZ35CT
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM565
PNG
((3R,3aS,7aR)-hexahydro-2H-furo[2,3-b]pyran-3-yl N-...)
Show SMILES [H][C@@]1(CO[C@@]2([H])OCCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C32H49N3O6/c1-32(2,3)34-29(37)26-17-22-12-7-8-13-23(22)18-35(26)19-27(36)25(16-21-10-5-4-6-11-21)33-31(38)41-28-20-40-30-24(28)14-9-15-39-30/h4-6,10-11,22-28,30,36H,7-9,12-20H2,1-3H3,(H,33,38)(H,34,37)/t22-,23+,24-,25-,26-,27+,28-,30+/m0/s1
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n/an/a 4.20n/an/an/an/a5.530



University of Illinois at Chicago



Assay Description
The IC50 values for the compounds were determined using purified HIV-1 Protease. Inhibition of the cleavage of the peptide H-Val-Ser-Gln-Asn-(L-beta-...

J Med Chem 39: 3278-90 (1996)


Article DOI: 10.1021/jm960128k
BindingDB Entry DOI: 10.7270/Q2CZ35CT
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM564
PNG
((3S,3aR,6aS)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@]1(CO[C@]2([H])OCC[C@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C31H47N3O6/c1-31(2,3)33-28(36)25-16-21-11-7-8-12-22(21)17-34(25)18-26(35)24(15-20-9-5-4-6-10-20)32-30(37)40-27-19-39-29-23(27)13-14-38-29/h4-6,9-10,21-27,29,35H,7-8,11-19H2,1-3H3,(H,32,37)(H,33,36)/t21-,22+,23+,24-,25-,26+,27+,29-/m0/s1
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n/an/a 6.40n/an/an/an/a5.530



University of Illinois at Chicago



Assay Description
The IC50 values for the compounds were determined using purified HIV-1 Protease. Inhibition of the cleavage of the peptide H-Val-Ser-Gln-Asn-(L-beta-...

J Med Chem 39: 3278-90 (1996)


Article DOI: 10.1021/jm960128k
BindingDB Entry DOI: 10.7270/Q2CZ35CT
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM568
PNG
((3S,4aS,8aS,2 R,3 S,3 aS,4 S,6 aR)-N-tert-Butyl-2-...)
Show SMILES [H][C@@]1(CC[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C32H49N3O5/c1-32(2,3)34-30(37)26-18-22-11-7-8-12-23(22)19-35(26)20-27(36)25(17-21-9-5-4-6-10-21)33-31(38)40-29-14-13-28-24(29)15-16-39-28/h4-6,9-10,22-29,36H,7-8,11-20H2,1-3H3,(H,33,38)(H,34,37)/t22-,23+,24+,25-,26-,27+,28+,29-/m0/s1
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n/an/a 17n/an/an/an/a5.530



University of Illinois at Chicago



Assay Description
The IC50 values for the compounds were determined using purified HIV-1 Protease. Inhibition of the cleavage of the peptide H-Val-Ser-Gln-Asn-(L-beta-...

J Med Chem 39: 3278-90 (1996)


Article DOI: 10.1021/jm960128k
BindingDB Entry DOI: 10.7270/Q2CZ35CT
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM572
PNG
((3R,3aS,6aR)-6a-methyl-hexahydrofuro[2,3-b]furan-3...)
Show SMILES [H][C@@]12CCO[C@]1(C)OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C32H49N3O6/c1-31(2,3)34-29(37)26-17-22-12-8-9-13-23(22)18-35(26)19-27(36)25(16-21-10-6-5-7-11-21)33-30(38)41-28-20-40-32(4)24(28)14-15-39-32/h5-7,10-11,22-28,36H,8-9,12-20H2,1-4H3,(H,33,38)(H,34,37)/t22-,23+,24-,25-,26-,27+,28-,32+/m0/s1
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n/an/a 18.1n/an/an/an/a5.530



University of Illinois at Chicago



Assay Description
The IC50 values for the compounds were determined using purified HIV-1 Protease. Inhibition of the cleavage of the peptide H-Val-Ser-Gln-Asn-(L-beta-...

J Med Chem 39: 3278-90 (1996)


Article DOI: 10.1021/jm960128k
BindingDB Entry DOI: 10.7270/Q2CZ35CT
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM561
PNG
((2S,3S)-2-(methoxymethyl)thiolan-3-yl N-[(2S,3R)-4...)
Show SMILES [H][C@@]1(CCS[C@@]1([H])COC)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C31H49N3O5S/c1-31(2,3)33-29(36)25-17-22-12-8-9-13-23(22)18-34(25)19-26(35)24(16-21-10-6-5-7-11-21)32-30(37)39-27-14-15-40-28(27)20-38-4/h5-7,10-11,22-28,35H,8-9,12-20H2,1-4H3,(H,32,37)(H,33,36)/t22-,23+,24-,25-,26+,27-,28-/m0/s1
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n/an/a 19.7n/an/an/an/a5.530



University of Illinois at Chicago



Assay Description
The IC50 values for the compounds were determined using purified HIV-1 Protease. Inhibition of the cleavage of the peptide H-Val-Ser-Gln-Asn-(L-beta-...

J Med Chem 39: 3278-90 (1996)


Article DOI: 10.1021/jm960128k
BindingDB Entry DOI: 10.7270/Q2CZ35CT
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM562
PNG
((2S,3S)-2-(methoxymethyl)-1,1-dioxo--thiolan-3-yl ...)
Show SMILES [H][C@@]1(CCS(=O)(=O)[C@@]1([H])COC)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C31H49N3O7S/c1-31(2,3)33-29(36)25-17-22-12-8-9-13-23(22)18-34(25)19-26(35)24(16-21-10-6-5-7-11-21)32-30(37)41-27-14-15-42(38,39)28(27)20-40-4/h5-7,10-11,22-28,35H,8-9,12-20H2,1-4H3,(H,32,37)(H,33,36)/t22-,23+,24-,25-,26+,27-,28-/m0/s1
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n/an/a 23.8n/an/an/an/a5.530



University of Illinois at Chicago



Assay Description
The IC50 values for the compounds were determined using purified HIV-1 Protease. Inhibition of the cleavage of the peptide H-Val-Ser-Gln-Asn-(L-beta-...

J Med Chem 39: 3278-90 (1996)


Article DOI: 10.1021/jm960128k
BindingDB Entry DOI: 10.7270/Q2CZ35CT
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM574
PNG
((3R,3aS,5S,6aS)-5-methyl-hexahydrofuro[2,3-b]furan...)
Show SMILES [H][C@]1(C)C[C@@]2([H])[C@]([H])(CO[C@@]2([H])O1)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C32H49N3O6/c1-20-14-24-28(19-39-30(24)40-20)41-31(38)33-25(15-21-10-6-5-7-11-21)27(36)18-35-17-23-13-9-8-12-22(23)16-26(35)29(37)34-32(2,3)4/h5-7,10-11,20,22-28,30,36H,8-9,12-19H2,1-4H3,(H,33,38)(H,34,37)/t20-,22-,23+,24-,25-,26-,27+,28-,30-/m0/s1
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n/an/a 27.1n/an/an/an/a5.530



University of Illinois at Chicago



Assay Description
The IC50 values for the compounds were determined using purified HIV-1 Protease. Inhibition of the cleavage of the peptide H-Val-Ser-Gln-Asn-(L-beta-...

J Med Chem 39: 3278-90 (1996)


Article DOI: 10.1021/jm960128k
BindingDB Entry DOI: 10.7270/Q2CZ35CT
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM567
PNG
((3R,3aR,6aS)-hexahydro-2H-cyclopenta[b]furan-3-yl ...)
Show SMILES [H][C@@]1(CO[C@@]2([H])CCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C32H49N3O5/c1-32(2,3)34-30(37)26-17-22-12-7-8-13-23(22)18-35(26)19-27(36)25(16-21-10-5-4-6-11-21)33-31(38)40-29-20-39-28-15-9-14-24(28)29/h4-6,10-11,22-29,36H,7-9,12-20H2,1-3H3,(H,33,38)(H,34,37)/t22-,23+,24+,25-,26-,27+,28-,29-/m0/s1
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n/an/a 190n/an/an/an/a5.530



University of Illinois at Chicago



Assay Description
The IC50 values for the compounds were determined using purified HIV-1 Protease. Inhibition of the cleavage of the peptide H-Val-Ser-Gln-Asn-(L-beta-...

J Med Chem 39: 3278-90 (1996)


Article DOI: 10.1021/jm960128k
BindingDB Entry DOI: 10.7270/Q2CZ35CT
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM569
PNG
((3S,4aS,8aS,2 R,3 S)-N-tert-Butyl-2-[2 -hydroxy-4 ...)
Show SMILES [H][C@@]12OCC[C@@]1(CCO2)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(=O)NC(C)(C)C |r,wU:5.10,35.41,1.0,wD:13.14,21.24,32.36,26.29,35.40,(4.52,-9.11,;5.99,-8.64,;5.08,-7.39,;5.99,-6.15,;7.45,-6.62,;7.45,-8.16,;8.36,-9.41,;7.45,-10.65,;5.99,-10.18,;9.12,-7.51,;10.59,-8.28,;10.59,-9.44,;12.11,-7.48,;13.67,-8.48,;13.67,-9.91,;14.86,-11.26,;16.32,-11.18,;17.12,-12.41,;16.46,-13.72,;15,-13.8,;14.19,-12.57,;14.94,-7.72,;14.94,-6.34,;16.46,-8.48,;18.03,-7.68,;18.03,-6.09,;19.41,-5.29,;18.08,-4.52,;19.41,-3.7,;20.79,-2.9,;22.17,-3.7,;22.17,-5.29,;20.79,-6.09,;22.12,-6.86,;20.79,-7.68,;19.41,-8.47,;18.43,-9.66,;19.84,-9.95,;21.33,-9.95,;19.4,-11.56,;19.97,-12.79,;21.34,-13.7,;20.02,-14.17,;18.91,-13.74,)|
Show InChI InChI=1S/C31H47N3O6/c1-30(2,3)33-27(36)25-18-22-11-7-8-12-23(22)19-34(25)20-26(35)24(17-21-9-5-4-6-10-21)32-29(37)40-31-13-15-38-28(31)39-16-14-31/h4-6,9-10,22-26,28,35H,7-8,11-20H2,1-3H3,(H,32,37)(H,33,36)/t22-,23+,24-,25-,26+,28-,31-/m0/s1
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n/an/a 410n/an/an/an/a5.530



University of Illinois at Chicago



Assay Description
The IC50 values for the compounds were determined using purified HIV-1 Protease. Inhibition of the cleavage of the peptide H-Val-Ser-Gln-Asn-(L-beta-...

J Med Chem 39: 3278-90 (1996)


Article DOI: 10.1021/jm960128k
BindingDB Entry DOI: 10.7270/Q2CZ35CT
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM570
PNG
((3R,3aR,6aR)-hexahydrofuro[2,3-c]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]1(CO[C@@]2([H])COC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C31H47N3O6/c1-31(2,3)33-29(36)25-14-21-11-7-8-12-22(21)15-34(25)16-26(35)24(13-20-9-5-4-6-10-20)32-30(37)40-28-19-39-27-18-38-17-23(27)28/h4-6,9-10,21-28,35H,7-8,11-19H2,1-3H3,(H,32,37)(H,33,36)/t21-,22+,23+,24-,25-,26+,27-,28-/m0/s1
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n/an/a 1.70E+3n/an/an/an/a5.530



University of Illinois at Chicago



Assay Description
The IC50 values for the compounds were determined using purified HIV-1 Protease. Inhibition of the cleavage of the peptide H-Val-Ser-Gln-Asn-(L-beta-...

J Med Chem 39: 3278-90 (1996)


Article DOI: 10.1021/jm960128k
BindingDB Entry DOI: 10.7270/Q2CZ35CT
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM571
PNG
((3R,3aS,6aR)-hexahydrofuro[3,2-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@]1(CO[C@]2([H])CCO[C@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C31H47N3O6/c1-31(2,3)33-29(36)24-16-21-11-7-8-12-22(21)17-34(24)18-25(35)23(15-20-9-5-4-6-10-20)32-30(37)40-27-19-39-26-13-14-38-28(26)27/h4-6,9-10,21-28,35H,7-8,11-19H2,1-3H3,(H,32,37)(H,33,36)/t21-,22+,23-,24-,25+,26+,27+,28-/m0/s1
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n/an/a>3.00E+3n/an/an/an/a5.530



University of Illinois at Chicago



Assay Description
The IC50 values for the compounds were determined using purified HIV-1 Protease. Inhibition of the cleavage of the peptide H-Val-Ser-Gln-Asn-(L-beta-...

J Med Chem 39: 3278-90 (1996)


Article DOI: 10.1021/jm960128k
BindingDB Entry DOI: 10.7270/Q2CZ35CT
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%