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Compile Data Set for Download or QSAR

Found 33 hits with Last Name = 'nillroth' and Initial = 'u'   
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 |r|
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 |r|
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 |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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0.200 -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
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 protease


(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
Human immunodeficiency virus type 1 protease


(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
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 |r|
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 |r|
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
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 protease


(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
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 |r|
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)
BDBM1166
PNG
((4R,5S,6S,7R)-1,3-Bis{[4-(hydroxymethyl)phenyl]met...)
Show SMILES OCc1ccc(CN2[C@H](COc3ccccc3)[C@H](O)[C@@H](O)[C@@H](COc3ccccc3)N(Cc3ccc(CO)cc3)C2=O)cc1 |r|
Show InChI InChI=1S/C35H38N2O7/c38-21-27-15-11-25(12-16-27)19-36-31(23-43-29-7-3-1-4-8-29)33(40)34(41)32(24-44-30-9-5-2-6-10-30)37(35(36)42)20-26-13-17-28(22-39)18-14-26/h1-18,31-34,38-41H,19-24H2/t31-,32-,33+,34+/m1/s1
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<1<-53.4 10n/an/an/an/a5.537



Uppsala University



Assay Description
The IC50 value is the inhibitor concentration that results in 50% of HIV-1 protease activity measured by a spectrophotometric assay using a chromopho...


J Med Chem 40: 885-97 (1997)


Article DOI: 10.1021/jm960728j
BindingDB Entry DOI: 10.7270/Q24B2ZGX
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM150
PNG
((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis({...)
Show SMILES OCc1ccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccc(CO)cc3)C2=O)cc1
Show InChI InChI=1S/C35H38N2O5/c38-23-29-15-11-27(12-16-29)21-36-31(19-25-7-3-1-4-8-25)33(40)34(41)32(20-26-9-5-2-6-10-26)37(35(36)42)22-28-13-17-30(24-39)18-14-28/h1-18,31-34,38-41H,19-24H2/t31-,32-,33+,34+/m1/s1
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<1<-53.4 15n/an/an/an/a5.537



Uppsala University



Assay Description
The IC50 value is the inhibitor concentration that results in 50% of HIV-1 protease activity measured by a spectrophotometric assay using a chromopho...


J Med Chem 40: 885-97 (1997)


Article DOI: 10.1021/jm960728j
BindingDB Entry DOI: 10.7270/Q24B2ZGX
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 |r|
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 |r|
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)
Human immunodeficiency virus type 1 protease


(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
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 |r|
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)
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1157
PNG
((4R,5S,6S,7R)-1,3-Dibenzyl-4,7-bis(phenoxymethyl)-...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](COc2ccccc2)N(Cc2ccccc2)C(=O)N(Cc2ccccc2)[C@@H]1COc1ccccc1 |r|
Show InChI InChI=1S/C33H34N2O5/c36-31-29(23-39-27-17-9-3-10-18-27)34(21-25-13-5-1-6-14-25)33(38)35(22-26-15-7-2-8-16-26)30(32(31)37)24-40-28-19-11-4-12-20-28/h1-20,29-32,36-37H,21-24H2/t29-,30-,31+,32+/m1/s1
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12.2 -47.0 80n/an/an/an/a5.537



Uppsala University



Assay Description
The IC50 value is the inhibitor concentration that results in 50% of HIV-1 protease activity measured by a spectrophotometric assay using a chromopho...


J Med Chem 40: 885-97 (1997)


Article DOI: 10.1021/jm960728j
BindingDB Entry DOI: 10.7270/Q24B2ZGX
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1164
PNG
((3R,4S,5S,6R)-2,7-Dibenzyl-3,6-bis(2-phenylethyl)-...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](CCc2ccccc2)N(Cc2ccccc2)S(=O)(=O)N(Cc2ccccc2)[C@@H]1CCc1ccccc1 |r|
Show InChI InChI=1S/C34H38N2O4S/c37-33-31(23-21-27-13-5-1-6-14-27)35(25-29-17-9-3-10-18-29)41(39,40)36(26-30-19-11-4-12-20-30)32(34(33)38)24-22-28-15-7-2-8-16-28/h1-20,31-34,37-38H,21-26H2/t31-,32-,33+,34+/m1/s1
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14.7 -46.5 200n/an/an/an/a5.537



Uppsala University



Assay Description
The IC50 value is the inhibitor concentration that results in 50% of HIV-1 protease activity measured by a spectrophotometric assay using a chromopho...


J Med Chem 40: 885-97 (1997)


Article DOI: 10.1021/jm960728j
BindingDB Entry DOI: 10.7270/Q24B2ZGX
More data for this
Ligand-Target Pair
HIV-1 Protease


(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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19.1 -45.8 200n/an/an/an/a5.537



Uppsala University



Assay Description
The IC50 value is the inhibitor concentration that results in 50% of HIV-1 protease activity measured by a spectrophotometric assay using a chromopho...


J Med Chem 40: 885-97 (1997)


Article DOI: 10.1021/jm960728j
BindingDB Entry DOI: 10.7270/Q24B2ZGX
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(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
Human immunodeficiency virus type 1 protease


(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
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1161
PNG
((4R,5S,6S,7R)-1,3-Dibenzyl-4,7-bis(2-phenylethyl)-...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](CCc2ccccc2)N(Cc2ccccc2)C(=O)N(Cc2ccccc2)[C@@H]1CCc1ccccc1 |r|
Show InChI InChI=1S/C35H38N2O3/c38-33-31(23-21-27-13-5-1-6-14-27)36(25-29-17-9-3-10-18-29)35(40)37(26-30-19-11-4-12-20-30)32(34(33)39)24-22-28-15-7-2-8-16-28/h1-20,31-34,38-39H,21-26H2/t31-,32-,33+,34+/m1/s1
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214 -39.6 4.00E+3n/an/an/an/a5.537



Uppsala University



Assay Description
The IC50 value is the inhibitor concentration that results in 50% of HIV-1 protease activity measured by a spectrophotometric assay using a chromopho...


J Med Chem 40: 885-97 (1997)


Article DOI: 10.1021/jm960728j
BindingDB Entry DOI: 10.7270/Q24B2ZGX
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(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
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1162
PNG
((4R,5S,6S,7R)-1,3-Dibenzyl-4,7-bis(3-phenylpropyl)...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](CCCc2ccccc2)N(Cc2ccccc2)C(=O)N(Cc2ccccc2)[C@@H]1CCCc1ccccc1 |r|
Show InChI InChI=1S/C37H42N2O3/c40-35-33(25-13-23-29-15-5-1-6-16-29)38(27-31-19-9-3-10-20-31)37(42)39(28-32-21-11-4-12-22-32)34(36(35)41)26-14-24-30-17-7-2-8-18-30/h1-12,15-22,33-36,40-41H,13-14,23-28H2/t33-,34-,35+,36+/m1/s1
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570 -37.1 1.00E+4n/an/an/an/a5.537



Uppsala University



Assay Description
The IC50 value is the inhibitor concentration that results in 50% of HIV-1 protease activity measured by a spectrophotometric assay using a chromopho...


J Med Chem 40: 885-97 (1997)


Article DOI: 10.1021/jm960728j
BindingDB Entry DOI: 10.7270/Q24B2ZGX
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(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
Human immunodeficiency virus type 1 protease


(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
Human immunodeficiency virus type 1 protease


(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
Human immunodeficiency virus type 1 protease


(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
Human immunodeficiency virus type 1 protease


(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
Human immunodeficiency virus type 1 protease


(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
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1165
PNG
((4R,5S,6S,7R)-1,3-Bis{[4-(methoxycarbonyl)phenyl]m...)
Show SMILES COC(=O)c1ccc(CN2[C@H](COc3ccccc3)[C@H](O)[C@@H](O)[C@@H](COc3ccccc3)N(Cc3ccc(cc3)C(=O)OC)C2=O)cc1 |r|
Show InChI InChI=1S/C37H38N2O9/c1-45-35(42)27-17-13-25(14-18-27)21-38-31(23-47-29-9-5-3-6-10-29)33(40)34(41)32(24-48-30-11-7-4-8-12-30)39(37(38)44)22-26-15-19-28(20-16-26)36(43)46-2/h3-20,31-34,40-41H,21-24H2,1-2H3/t31-,32-,33+,34+/m1/s1
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n/an/a 8.00E+3n/an/an/an/a5.537



Uppsala University



Assay Description
The IC50 value is the inhibitor concentration that results in 50% of HIV-1 protease activity measured by a spectrophotometric assay using a chromopho...


J Med Chem 40: 885-97 (1997)


Article DOI: 10.1021/jm960728j
BindingDB Entry DOI: 10.7270/Q24B2ZGX
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1158
PNG
((4S,5R,6R,7S)-1,3-Dibenzyl-4,7-bis(phenoxymethyl)-...)
Show SMILES O[C@H]1[C@H](O)[C@H](COc2ccccc2)N(Cc2ccccc2)C(=O)N(Cc2ccccc2)[C@H]1COc1ccccc1 |r|
Show InChI InChI=1S/C33H34N2O5/c36-31-29(23-39-27-17-9-3-10-18-27)34(21-25-13-5-1-6-14-25)33(38)35(22-26-15-7-2-8-16-26)30(32(31)37)24-40-28-19-11-4-12-20-28/h1-20,29-32,36-37H,21-24H2/t29-,30-,31+,32+/m0/s1
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n/an/an/an/an/an/an/a5.537



Uppsala University



Assay Description
The IC50 value is the inhibitor concentration that results in 50% of HIV-1 protease activity measured by a spectrophotometric assay using a chromopho...


J Med Chem 40: 885-97 (1997)


Article DOI: 10.1021/jm960728j
BindingDB Entry DOI: 10.7270/Q24B2ZGX
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1160
PNG
((4R,5R,6R,7R)-1,3-Dibenzyl-4,7-bis(phenoxymethyl)-...)
Show SMILES O[C@H]1[C@H](O)[C@@H](COc2ccccc2)N(Cc2ccccc2)C(=O)N(Cc2ccccc2)[C@@H]1COc1ccccc1 |r|
Show InChI InChI=1S/C33H34N2O5/c36-31-29(23-39-27-17-9-3-10-18-27)34(21-25-13-5-1-6-14-25)33(38)35(22-26-15-7-2-8-16-26)30(32(31)37)24-40-28-19-11-4-12-20-28/h1-20,29-32,36-37H,21-24H2/t29-,30-,31-,32-/m1/s1
PDB
MMDB

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/an/an/an/a5.537



Uppsala University



Assay Description
The IC50 value is the inhibitor concentration that results in 50% of HIV-1 protease activity measured by a spectrophotometric assay using a chromopho...


J Med Chem 40: 885-97 (1997)


Article DOI: 10.1021/jm960728j
BindingDB Entry DOI: 10.7270/Q24B2ZGX
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1159
PNG
((4S,5S,6S,7S)-1,3-Dibenzyl-4,7-bis(phenoxymethyl)-...)
Show SMILES O[C@@H]1[C@@H](O)[C@H](COc2ccccc2)N(Cc2ccccc2)C(=O)N(Cc2ccccc2)[C@H]1COc1ccccc1 |r|
Show InChI InChI=1S/C33H34N2O5/c36-31-29(23-39-27-17-9-3-10-18-27)34(21-25-13-5-1-6-14-25)33(38)35(22-26-15-7-2-8-16-26)30(32(31)37)24-40-28-19-11-4-12-20-28/h1-20,29-32,36-37H,21-24H2/t29-,30-,31-,32-/m0/s1
PDB
MMDB

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/an/an/an/a5.537



Uppsala University



Assay Description
The IC50 value is the inhibitor concentration that results in 50% of HIV-1 protease activity measured by a spectrophotometric assay using a chromopho...


J Med Chem 40: 885-97 (1997)


Article DOI: 10.1021/jm960728j
BindingDB Entry DOI: 10.7270/Q24B2ZGX
More data for this
Ligand-Target Pair