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PubMed code 12694187

Compile data set for download or QSAR
Found 9 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
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM12218
PNG
((2R,3R,4R,5R)-N-benzyl-2,5-bis(benzyloxy)-3,4-dihy...)
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)NCc1ccccc1
Show InChI InChI=1S/C36H38N2O7/c39-29-20-27-18-10-11-19-28(27)30(29)38-36(43)34(45-23-26-16-8-3-9-17-26)32(41)31(40)33(44-22-25-14-6-2-7-15-25)35(42)37-21-24-12-4-1-5-13-24/h1-19,29-34,39-41H,20-23H2,(H,37,42)(H,38,43)/t29-,30+,31-,32-,33-,34-/m1/s1
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0.100 -58.0n/an/an/an/an/a5.030



Uppsala 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...


Eur J Biochem 270: 1746-58 (2003)


Article DOI: 10.1016/j.bmcl.2008.04.069
BindingDB Entry DOI: 10.7270/Q2NZ85WX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM851
PNG
((2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(1S)-2-methyl...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccc(cc1)-c1cccnc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccc(cc1)-c1cccnc1)C(=O)N[C@@H](C(C)C)C(=O)NC)C(C)C
Show InChI InChI=1S/C42H52N6O8/c1-25(2)33(39(51)43-5)47-41(53)37(55-23-27-11-15-29(16-12-27)31-9-7-19-45-21-31)35(49)36(50)38(42(54)48-34(26(3)4)40(52)44-6)56-24-28-13-17-30(18-14-28)32-10-8-20-46-22-32/h7-22,25-26,33-38,49-50H,23-24H2,1-6H3,(H,43,51)(H,44,52)(H,47,53)(H,48,54)/t33-,34-,35+,36+,37+,38+/m0/s1
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0.100 -58.0n/an/an/an/an/a5.030



Uppsala 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...


Eur J Biochem 270: 1746-58 (2003)


Article DOI: 10.1016/j.bmcl.2008.04.069
BindingDB Entry DOI: 10.7270/Q2NZ85WX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease


(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
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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0.200 -56.3n/an/an/an/an/a5.030



Uppsala 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...


Eur J Biochem 270: 1746-58 (2003)


Article DOI: 10.1016/j.bmcl.2008.04.069
BindingDB Entry DOI: 10.7270/Q2NZ85WX
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM12216
PNG
((2R,3R,4R,5R)-2,5-bis(benzyloxy)-3,4-dihydroxy-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]1[C@H](O)Cc2ccccc12)C(C)C
Show InChI InChI=1S/C35H43N3O8/c1-21(2)27(33(42)36-3)37-34(43)31(45-19-22-12-6-4-7-13-22)29(40)30(41)32(46-20-23-14-8-5-9-15-23)35(44)38-28-25-17-11-10-16-24(25)18-26(28)39/h4-17,21,26-32,39-41H,18-20H2,1-3H3,(H,36,42)(H,37,43)(H,38,44)/t26-,27+,28+,29-,30-,31-,32-/m1/s1
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0.400 -54.5n/an/an/an/an/a5.030



Uppsala 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...


Eur J Biochem 270: 1746-58 (2003)


Article DOI: 10.1016/j.bmcl.2008.04.069
BindingDB Entry DOI: 10.7270/Q2NZ85WX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM12214
PNG
((2R,3R,4R,5R)-2,5-bis(benzyloxy)-3,4-dihydroxy-N,N...)
Show SMILES CCC(C)[C@H](NC(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@@H](C(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+/m0/s1
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0.900 -52.5n/an/an/an/an/a5.030



Uppsala 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...


Eur J Biochem 270: 1746-58 (2003)


Article DOI: 10.1016/j.bmcl.2008.04.069
BindingDB Entry DOI: 10.7270/Q2NZ85WX
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM12222
PNG
((2R,3R,4R,5R)-2,5-bis(benzyloxy)-3,4-dihydroxy-N,N...)
Show SMILES CC(C)[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)NCc1ccccn1)C(=O)NCc1ccccn1
Show InChI InChI=1S/C42H52N6O8/c1-27(2)33(39(51)45-23-31-19-11-13-21-43-31)47-41(53)37(55-25-29-15-7-5-8-16-29)35(49)36(50)38(56-26-30-17-9-6-10-18-30)42(54)48-34(28(3)4)40(52)46-24-32-20-12-14-22-44-32/h5-22,27-28,33-38,49-50H,23-26H2,1-4H3,(H,45,51)(H,46,52)(H,47,53)(H,48,54)/t33-,34-,35+,36+,37+,38+/m0/s1
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0.920 -52.4n/an/an/an/an/a5.030



Uppsala 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...


Eur J Biochem 270: 1746-58 (2003)


Article DOI: 10.1016/j.bmcl.2008.04.069
BindingDB Entry DOI: 10.7270/Q2NZ85WX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM848
PNG
((2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(1S)-2-methyl...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccc(cc1)-c1ccsc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccc(cc1)-c1ccsc1)C(=O)N[C@@H](C(C)C)C(=O)NC)C(C)C
Show InChI InChI=1S/C40H50N4O8S2/c1-23(2)31(37(47)41-5)43-39(49)35(51-19-25-7-11-27(12-8-25)29-15-17-53-21-29)33(45)34(46)36(40(50)44-32(24(3)4)38(48)42-6)52-20-26-9-13-28(14-10-26)30-16-18-54-22-30/h7-18,21-24,31-36,45-46H,19-20H2,1-6H3,(H,41,47)(H,42,48)(H,43,49)(H,44,50)/t31-,32-,33+,34+,35+,36+/m0/s1
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1.20 -51.8n/an/an/an/an/a5.030



Uppsala 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...


Eur J Biochem 270: 1746-58 (2003)


Article DOI: 10.1016/j.bmcl.2008.04.069
BindingDB Entry DOI: 10.7270/Q2NZ85WX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM12217
PNG
((2R,3R,5R)-2,5-bis(benzyloxy)-3-hydroxy-N,N'-bis[(...)
Show SMILES O[C@H](C[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/C38H40N2O7/c41-30-19-26-15-7-9-17-28(26)34(30)39-37(44)33(46-22-24-11-3-1-4-12-24)21-32(43)36(47-23-25-13-5-2-6-14-25)38(45)40-35-29-18-10-8-16-27(29)20-31(35)42/h1-18,30-36,41-43H,19-23H2,(H,39,44)(H,40,45)/t30-,31-,32-,33-,34+,35+,36-/m1/s1
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1.40 -51.4n/an/an/an/an/a5.030



Uppsala 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...


Eur J Biochem 270: 1746-58 (2003)


Article DOI: 10.1016/j.bmcl.2008.04.069
BindingDB Entry DOI: 10.7270/Q2NZ85WX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM12219
PNG
((2R,3R,4R,5R)-2,5-bis(benzyloxy)-N-[(2-chloro-6-fl...)
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)NCc1c(F)cccc1Cl
Show InChI InChI=1S/C36H36ClFN2O7/c37-27-16-9-17-28(38)26(27)19-39-35(44)33(46-20-22-10-3-1-4-11-22)31(42)32(43)34(47-21-23-12-5-2-6-13-23)36(45)40-30-25-15-8-7-14-24(25)18-29(30)41/h1-17,29-34,41-43H,18-21H2,(H,39,44)(H,40,45)/t29-,30+,31-,32-,33-,34-/m1/s1
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4.40 -48.5n/an/an/an/an/a5.030



Uppsala 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...


Eur J Biochem 270: 1746-58 (2003)


Article DOI: 10.1016/j.bmcl.2008.04.069
BindingDB Entry DOI: 10.7270/Q2NZ85WX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
* indicates data uncertainty>20%