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PubMed code 11585446

Compile data set for download or QSAR
Found 6 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)		BDBM587
PNG
((2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(1S)-2-methyl...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](CCc1ccccc1)[C@@H](O)[C@H](O)[C@@H](CCc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)NC)C(C)C |r|
Show InChI InChI=1S/C34H50N4O6/c1-21(2)27(33(43)35-5)37-31(41)25(19-17-23-13-9-7-10-14-23)29(39)30(40)26(20-18-24-15-11-8-12-16-24)32(42)38-28(22(3)4)34(44)36-6/h7-16,21-22,25-30,39-40H,17-20H2,1-6H3,(H,35,43)(H,36,44)(H,37,41)(H,38,42)/t25-,26-,27+,28+,29-,30-/m1/s1
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 0.400 -54.5n/an/an/an/an/a5.030



Stockholm University



Assay Description
A fluorimetric assay was used to determine the effects of the inhibitors on HIV-1 protease. This assay used an internally quenched fluorescent peptid...

J Med Chem 44: 3407-16 (2001)


Article DOI: 10.1021/jm0011171
BindingDB Entry DOI: 10.7270/Q2862DND
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM358
PNG
((2R,3R,4R,5R)-2,5-bis(benzyloxy)-3,4-dihydroxy-N,N...)
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 |r|
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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 0.600 -53.5n/an/an/an/an/a5.030



Stockholm University



Assay Description
A fluorimetric assay was used to determine the effects of the inhibitors on HIV-1 protease. This assay used an internally quenched fluorescent peptid...

J Med Chem 44: 3407-16 (2001)


Article DOI: 10.1021/jm0011171
BindingDB Entry DOI: 10.7270/Q2862DND
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dimer of 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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 0.800 -52.8n/an/an/an/an/a5.030



Stockholm University



Assay Description
A fluorimetric assay was used to determine the effects of the inhibitors on HIV-1 protease. This assay used an internally quenched fluorescent peptid...

J Med Chem 44: 3407-16 (2001)


Article DOI: 10.1021/jm0011171
BindingDB Entry DOI: 10.7270/Q2862DND
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM585
PNG
((2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(1S,2R)-2-hyd...)
Show SMILES O[C@@H]([C@H](O)[C@@H](CCc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)[C@@H](CCc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C40H44N2O6/c43-33-23-27-15-7-9-17-29(27)35(33)41-39(47)31(21-19-25-11-3-1-4-12-25)37(45)38(46)32(22-20-26-13-5-2-6-14-26)40(48)42-36-30-18-10-8-16-28(30)24-34(36)44/h1-18,31-38,43-46H,19-24H2,(H,41,47)(H,42,48)/t31-,32-,33-,34-,35+,36+,37-,38-/m1/s1
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 1.10 -52.0n/an/an/an/an/a5.030



Stockholm University



Assay Description
A fluorimetric assay was used to determine the effects of the inhibitors on HIV-1 protease. This assay used an internally quenched fluorescent peptid...

J Med Chem 44: 3407-16 (2001)


Article DOI: 10.1021/jm0011171
BindingDB Entry DOI: 10.7270/Q2862DND
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM584
PNG
((2R,3R,4S,5R)-3,4-dihydroxy-N,N'-bis[(1S,2R)-2-hyd...)
Show SMILES O[C@@H]([C@@H](O)[C@@H](CCc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)[C@@H](CCc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C40H44N2O6/c43-33-23-27-15-7-9-17-29(27)35(33)41-39(47)31(21-19-25-11-3-1-4-12-25)37(45)38(46)32(22-20-26-13-5-2-6-14-26)40(48)42-36-30-18-10-8-16-28(30)24-34(36)44/h1-18,31-38,43-46H,19-24H2,(H,41,47)(H,42,48)/t31-,32-,33-,34-,35+,36+,37-,38+/m1/s1
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 28 -43.8n/an/an/an/an/a5.030



Stockholm University



Assay Description
A fluorimetric assay was used to determine the effects of the inhibitors on HIV-1 protease. This assay used an internally quenched fluorescent peptid...

J Med Chem 44: 3407-16 (2001)


Article DOI: 10.1021/jm0011171
BindingDB Entry DOI: 10.7270/Q2862DND
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM586
PNG
((2R,3R,4S,5R)-3,4-dihydroxy-N,N'-bis[(1S)-2-methyl...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](CCc1ccccc1)[C@@H](O)[C@@H](O)[C@@H](CCc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)NC)C(C)C |r|
Show InChI InChI=1S/C34H50N4O6/c1-21(2)27(33(43)35-5)37-31(41)25(19-17-23-13-9-7-10-14-23)29(39)30(40)26(20-18-24-15-11-8-12-16-24)32(42)38-28(22(3)4)34(44)36-6/h7-16,21-22,25-30,39-40H,17-20H2,1-6H3,(H,35,43)(H,36,44)(H,37,41)(H,38,42)/t25-,26-,27+,28+,29-,30+/m1/s1
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 112 -40.3n/an/an/an/an/a5.030



Stockholm University



Assay Description
A fluorimetric assay was used to determine the effects of the inhibitors on HIV-1 protease. This assay used an internally quenched fluorescent peptid...

J Med Chem 44: 3407-16 (2001)


Article DOI: 10.1021/jm0011171
BindingDB Entry DOI: 10.7270/Q2862DND
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%