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Compile Data Set for Download or QSAR

Found 96 hits with Last Name = 'karlen' and Initial = 'a'   
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)
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)
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)
Leucyl-cystinyl aminopeptidase


(Homo sapiens (Human))
BDBM50346448
PNG
(2-(2-(((2S,6S,13S,E)-13-Amino-2-(4-hydroxybenzyl)-...)
Show SMILES N[C@H]1CC\C=C\CC[C@H](NC(=O)C[C@H](Cc2ccc(O)cc2)NC1=O)C(=O)NCc1ccccc1CC(O)=O |r,t:4|
Show InChI InChI=1S/C29H36N4O6/c30-24-9-3-1-2-4-10-25(29(39)31-18-21-8-6-5-7-20(21)16-27(36)37)33-26(35)17-22(32-28(24)38)15-19-11-13-23(34)14-12-19/h1-2,5-8,11-14,22,24-25,34H,3-4,9-10,15-18,30H2,(H,31,39)(H,32,38)(H,33,35)(H,36,37)/b2-1+/t22-,24-,25-/m0/s1
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1.80n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of catalytic activity of recombinant human IRAP transfected in human HEK-293 cells assessed as clevage of substrate L-leucine-p-nitroanili...


J Med Chem 54: 3779-92 (2011)


Article DOI: 10.1021/jm200036n
BindingDB Entry DOI: 10.7270/Q2348KPZ
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM346
PNG
((3R,4S,5S,6R)-4,5-dihydroxy-2,7-bis({[4-(hydroxyme...)
Show SMILES OCc1ccc(CN2[C@H](COc3ccccc3)[C@H](O)[C@@H](O)[C@@H](COc3ccccc3)N(Cc3ccc(CO)cc3)S2(=O)=O)cc1 |r|
Show InChI InChI=1S/C34H38N2O8S/c37-21-27-15-11-25(12-16-27)19-35-31(23-43-29-7-3-1-4-8-29)33(39)34(40)32(24-44-30-9-5-2-6-10-30)36(45(35,41)42)20-26-13-17-28(22-38)18-14-26/h1-18,31-34,37-40H,19-24H2/t31-,32-,33+,34+/m1/s1
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3.10 -49.4n/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...


J Med Chem 44: 155-69 (2001)


BindingDB Entry DOI: 10.7270/Q2JM27T6
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM342
PNG
((3R,4S,5S,6R)-4,5-dihydroxy-2,7-bis({3-[(1E)-1-(hy...)
Show SMILES CC(N=O)c1cccc(CN2[C@H](COc3ccccc3)[C@H](O)[C@@H](O)[C@@H](COc3ccccc3)N(Cc3cccc(c3)C(C)N=O)S2(=O)=O)c1 |r|
Show InChI InChI=1S/C36H40N4O8S/c1-25(37-43)29-13-9-11-27(19-29)21-39-33(23-47-31-15-5-3-6-16-31)35(41)36(42)34(24-48-32-17-7-4-8-18-32)40(49(39,45)46)22-28-12-10-14-30(20-28)26(2)38-44/h3-20,25-26,33-36,41-42H,21-24H2,1-2H3/t25?,26?,33-,34-,35+,36+/m1/s1
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3.40 -49.1n/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...


J Med Chem 44: 155-69 (2001)


BindingDB Entry DOI: 10.7270/Q2JM27T6
More data for this
Ligand-Target Pair
Leucyl-cystinyl aminopeptidase


(Homo sapiens (Human))
BDBM50346455
PNG
(2-(2-(((2S,5S,13S,E)-13-Amino-2-(4-hydroxybenzyl)-...)
Show SMILES N[C@H]1CCCC\C=C\C[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O)C(=O)NCc1ccccc1CC(O)=O |r,t:6|
Show InChI InChI=1S/C29H36N4O6/c30-23-10-4-2-1-3-5-11-24(28(38)31-18-21-9-7-6-8-20(21)17-26(35)36)32-29(39)25(33-27(23)37)16-19-12-14-22(34)15-13-19/h3,5-9,12-15,23-25,34H,1-2,4,10-11,16-18,30H2,(H,31,38)(H,32,39)(H,33,37)(H,35,36)/b5-3+/t23-,24-,25-/m0/s1
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4.10n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of catalytic activity of recombinant human IRAP transfected in human HEK-293 cells assessed as clevage of substrate L-leucine-p-nitroanili...


J Med Chem 54: 3779-92 (2011)


Article DOI: 10.1021/jm200036n
BindingDB Entry DOI: 10.7270/Q2348KPZ
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)
BDBM340
PNG
((3R,4S,5S,6R)-3,6-Bis(phenoxymethyl)-4,5-dihydroxy...)
Show SMILES COC(O)c1ccc(CN2[C@H](COc3ccccc3)[C@H](O)[C@@H](O)[C@@H](COc3ccccc3)N(Cc3ccc(CO)cc3)S2(=O)=O)cc1 |r|
Show InChI InChI=1S/C35H40N2O9S/c1-44-35(41)28-18-16-26(17-19-28)21-37-32(24-46-30-10-6-3-7-11-30)34(40)33(39)31(23-45-29-8-4-2-5-9-29)36(47(37,42)43)20-25-12-14-27(22-38)15-13-25/h2-19,31-35,38-41H,20-24H2,1H3/t31-,32-,33+,34+,35?/m1/s1
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7.30 -47.2n/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...


J Med Chem 44: 155-69 (2001)


BindingDB Entry DOI: 10.7270/Q2JM27T6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM335
PNG
((3R,4S,5S,6R)-3,6-Bis(phenoxymethyl)-4,5-dihydroxy...)
Show SMILES CNC(=O)c1cccc(CN2[C@H](COc3ccccc3)[C@H](O)[C@@H](O)[C@@H](COc3ccccc3)N(Cc3ccccc3)S2(=O)=O)c1 |r|
Show InChI InChI=1S/C34H37N3O7S/c1-35-34(40)27-15-11-14-26(20-27)22-37-31(24-44-29-18-9-4-10-19-29)33(39)32(38)30(23-43-28-16-7-3-8-17-28)36(45(37,41)42)21-25-12-5-2-6-13-25/h2-20,30-33,38-39H,21-24H2,1H3,(H,35,40)/t30-,31-,32+,33+/m1/s1
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11 -46.2n/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...


J Med Chem 44: 155-69 (2001)


BindingDB Entry DOI: 10.7270/Q2JM27T6
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
Leucyl-cystinyl aminopeptidase


(Homo sapiens (Human))
BDBM50331048
PNG
(CHEMBL1277437 | ethyl 2-acetamido-7-hydroxy-4-(qui...)
Show SMILES CCOC(=O)C1=C(NC(C)=O)Oc2cc(O)ccc2C1c1cnc2ccccc2c1 |c:5|
Show InChI InChI=1S/C23H20N2O5/c1-3-29-23(28)21-20(15-10-14-6-4-5-7-18(14)24-12-15)17-9-8-16(27)11-19(17)30-22(21)25-13(2)26/h4-12,20,27H,3H2,1-2H3,(H,25,26)
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20n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of catalytic activity of recombinant human IRAP transfected in human HEK-293 cells assessed as clevage of substrate L-leucine-p-nitroanili...


J Med Chem 54: 3779-92 (2011)


Article DOI: 10.1021/jm200036n
BindingDB Entry DOI: 10.7270/Q2348KPZ
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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23 -44.3n/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...


J Med Chem 44: 155-69 (2001)


BindingDB Entry DOI: 10.7270/Q2JM27T6
More data for this
Ligand-Target Pair
Leucyl-cystinyl aminopeptidase


(Homo sapiens (Human))
BDBM50346461
PNG
(2-(2-(((2S,5S,13S)-13-amino-2-(4-hydroxybenzyl)-3,...)
Show SMILES N[C@H]1CCCCCCC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O)C(=O)NCc1ccccc1CC(O)=O |r|
Show InChI InChI=1S/C29H38N4O6/c30-23-10-4-2-1-3-5-11-24(28(38)31-18-21-9-7-6-8-20(21)17-26(35)36)32-29(39)25(33-27(23)37)16-19-12-14-22(34)15-13-19/h6-9,12-15,23-25,34H,1-5,10-11,16-18,30H2,(H,31,38)(H,32,39)(H,33,37)(H,35,36)/t23-,24-,25-/m0/s1
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25n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of catalytic activity of recombinant human IRAP transfected in human HEK-293 cells assessed as clevage of substrate L-leucine-p-nitroanili...


J Med Chem 54: 3779-92 (2011)


Article DOI: 10.1021/jm200036n
BindingDB Entry DOI: 10.7270/Q2348KPZ
More data for this
Ligand-Target Pair
Leucyl-cystinyl aminopeptidase


(Homo sapiens (Human))
BDBM50346452
PNG
(2-(2-(((2S,6S,13S,Z)-13-amino-2-(4-hydroxybenzyl)-...)
Show SMILES N[C@H]1CCC=CCN[C@@H](NC(=O)C[C@H](Cc2ccc(O)cc2)NC1=O)C(=O)NCc1ccccc1CC(O)=O |r,w:5.5|
Show InChI InChI=1S/C28H35N5O6/c29-23-8-2-1-5-13-30-26(28(39)31-17-20-7-4-3-6-19(20)15-25(36)37)33-24(35)16-21(32-27(23)38)14-18-9-11-22(34)12-10-18/h1,3-7,9-12,21,23,26,30,34H,2,8,13-17,29H2,(H,31,39)(H,32,38)(H,33,35)(H,36,37)/t21-,23-,26-/m0/s1
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30.4n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of catalytic activity of recombinant human IRAP transfected in human HEK-293 cells assessed as clevage of substrate L-leucine-p-nitroanili...


J Med Chem 54: 3779-92 (2011)


Article DOI: 10.1021/jm200036n
BindingDB Entry DOI: 10.7270/Q2348KPZ
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM326
PNG
((3R,4S,5S,6R)-2,7-Bis[3-(N-methylcarbamoyl)benzyl]...)
Show SMILES CNC(=O)c1cccc(CN2[C@H](COc3ccccc3)[C@H](O)[C@@H](O)[C@@H](COc3ccccc3)N(Cc3cccc(c3)C(=O)NC)S2(=O)=O)c1 |r|
Show InChI InChI=1S/C36H40N4O8S/c1-37-35(43)27-13-9-11-25(19-27)21-39-31(23-47-29-15-5-3-6-16-29)33(41)34(42)32(24-48-30-17-7-4-8-18-30)40(49(39,45)46)22-26-12-10-14-28(20-26)36(44)38-2/h3-20,31-34,41-42H,21-24H2,1-2H3,(H,37,43)(H,38,44)/t31-,32-,33+,34+/m1/s1
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39 -43.0n/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...


J Med Chem 44: 155-69 (2001)


BindingDB Entry DOI: 10.7270/Q2JM27T6
More data for this
Ligand-Target Pair
Leucyl-cystinyl aminopeptidase


(Homo sapiens (Human))
BDBM50346456
PNG
(2-(2-(((2S,5S,12S,Z)-12-amino-2-(4-hydroxybenzyl)-...)
Show SMILES N[C@H]1CC\C=C/CC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O)C(=O)NCc1ccccc1CC(O)=O |r,c:4|
Show InChI InChI=1S/C28H34N4O6/c29-22-9-3-1-2-4-10-23(27(37)30-17-20-8-6-5-7-19(20)16-25(34)35)31-28(38)24(32-26(22)36)15-18-11-13-21(33)14-12-18/h1-2,5-8,11-14,22-24,33H,3-4,9-10,15-17,29H2,(H,30,37)(H,31,38)(H,32,36)(H,34,35)/b2-1-/t22-,23-,24-/m0/s1
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41.1n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of catalytic activity of recombinant human IRAP transfected in human HEK-293 cells assessed as clevage of substrate L-leucine-p-nitroanili...


J Med Chem 54: 3779-92 (2011)


Article DOI: 10.1021/jm200036n
BindingDB Entry DOI: 10.7270/Q2348KPZ
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM344
PNG
((3R,4S,5S,6R)-4,5-dihydroxy-2,7-bis({[3-(2-hydroxy...)
Show SMILES OCCc1cccc(CN2[C@H](COc3ccccc3)[C@H](O)[C@@H](O)[C@@H](COc3ccccc3)N(Cc3cccc(CCO)c3)S2(=O)=O)c1 |r|
Show InChI InChI=1S/C36H42N2O8S/c39-19-17-27-9-7-11-29(21-27)23-37-33(25-45-31-13-3-1-4-14-31)35(41)36(42)34(26-46-32-15-5-2-6-16-32)38(47(37,43)44)24-30-12-8-10-28(22-30)18-20-40/h1-16,21-22,33-36,39-42H,17-20,23-26H2/t33-,34-,35+,36+/m1/s1
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43 -42.8n/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...


J Med Chem 44: 155-69 (2001)


BindingDB Entry DOI: 10.7270/Q2JM27T6
More data for this
Ligand-Target Pair
Leucyl-cystinyl aminopeptidase


(Homo sapiens (Human))
BDBM50346451
PNG
(2-(2-(((2S,5S,12S,E)-12-amino-2-(4-hydroxybenzyl)-...)
Show SMILES N[C@H]1CC\C=C\CC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O)C(=O)NCc1ccccc1CC(O)=O |r,t:4|
Show InChI InChI=1S/C28H34N4O6/c29-22-9-3-1-2-4-10-23(27(37)30-17-20-8-6-5-7-19(20)16-25(34)35)31-28(38)24(32-26(22)36)15-18-11-13-21(33)14-12-18/h1-2,5-8,11-14,22-24,33H,3-4,9-10,15-17,29H2,(H,30,37)(H,31,38)(H,32,36)(H,34,35)/b2-1+/t22-,23-,24-/m0/s1
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50n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of catalytic activity of recombinant human IRAP transfected in human HEK-293 cells assessed as clevage of substrate L-leucine-p-nitroanili...


J Med Chem 54: 3779-92 (2011)


Article DOI: 10.1021/jm200036n
BindingDB Entry DOI: 10.7270/Q2348KPZ
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM343
PNG
((3R,4S,5S,6R)-2,7-bis[(3-acetylphenyl)methyl]-4,5-...)
Show SMILES CC(=O)c1cccc(CN2[C@H](COc3ccccc3)[C@H](O)[C@@H](O)[C@@H](COc3ccccc3)N(Cc3cccc(c3)C(C)=O)S2(=O)=O)c1 |r|
Show InChI InChI=1S/C36H38N2O8S/c1-25(39)29-13-9-11-27(19-29)21-37-33(23-45-31-15-5-3-6-16-31)35(41)36(42)34(24-46-32-17-7-4-8-18-32)38(47(37,43)44)22-28-12-10-14-30(20-28)26(2)40/h3-20,33-36,41-42H,21-24H2,1-2H3/t33-,34-,35+,36+/m1/s1
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59 -42.0n/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...


J Med Chem 44: 155-69 (2001)


BindingDB Entry DOI: 10.7270/Q2JM27T6
More data for this
Ligand-Target Pair
Leucyl-cystinyl aminopeptidase


(Homo sapiens (Human))
BDBM85550
PNG
(Ang IV | CAS_12676-15-2 | CHEMBL261120 | cid_12381...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C40H54N8O8/c1-5-24(4)34(47-35(50)29(44-37(52)33(41)23(2)3)18-26-13-15-28(49)16-14-26)38(53)45-30(20-27-21-42-22-43-27)39(54)48-17-9-12-32(48)36(51)46-31(40(55)56)19-25-10-7-6-8-11-25/h6-8,10-11,13-16,21-24,29-34,49H,5,9,12,17-20,41H2,1-4H3,(H,42,43)(H,44,52)(H,45,53)(H,46,51)(H,47,50)(H,55,56)/t24-,29-,30-,31-,32-,33-,34-/m0/s1
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62.4n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of catalytic activity of recombinant human IRAP transfected in human HEK-293 cells assessed as clevage of substrate L-leucine-p-nitroanili...


J Med Chem 54: 3779-92 (2011)


Article DOI: 10.1021/jm200036n
BindingDB Entry DOI: 10.7270/Q2348KPZ
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM333
PNG
((3R,4S,5S,6R)-2-benzyl-4,5-dihydroxy-3,6-bis(pheno...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](COc2ccccc2)N(Cc2ccc(cc2)-c2cccs2)S(=O)(=O)N(Cc2ccccc2)[C@@H]1COc1ccccc1 |r|
Show InChI InChI=1S/C36H36N2O6S2/c39-35-32(25-43-30-13-6-2-7-14-30)37(23-27-11-4-1-5-12-27)46(41,42)38(33(36(35)40)26-44-31-15-8-3-9-16-31)24-28-18-20-29(21-19-28)34-17-10-22-45-34/h1-22,32-33,35-36,39-40H,23-26H2/t32-,33-,35+,36+/m1/s1
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63 -41.8n/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...


J Med Chem 44: 155-69 (2001)


BindingDB Entry DOI: 10.7270/Q2JM27T6
More data for this
Ligand-Target Pair
Leucyl-cystinyl aminopeptidase


(Homo sapiens (Human))
BDBM50346453
PNG
(2-(2-(((2S,5S,12S)-12-amino-2-(4-hydroxybenzyl)-3,...)
Show SMILES N[C@H]1CCCCCC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O)C(=O)NCc1ccccc1CC(O)=O |r|
Show InChI InChI=1S/C28H36N4O6/c29-22-9-3-1-2-4-10-23(27(37)30-17-20-8-6-5-7-19(20)16-25(34)35)31-28(38)24(32-26(22)36)15-18-11-13-21(33)14-12-18/h5-8,11-14,22-24,33H,1-4,9-10,15-17,29H2,(H,30,37)(H,31,38)(H,32,36)(H,34,35)/t22-,23-,24-/m0/s1
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64.2n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of catalytic activity of recombinant human IRAP transfected in human HEK-293 cells assessed as clevage of substrate L-leucine-p-nitroanili...


J Med Chem 54: 3779-92 (2011)


Article DOI: 10.1021/jm200036n
BindingDB Entry DOI: 10.7270/Q2348KPZ
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM347
PNG
(CHEMBL133573 | Cyclic Sulfamide deriv. 25)
Show SMILES COC(=O)c1ccc(CN2[C@H](COc3ccccc3)[C@H](O)[C@@H](O)[C@@H](COc3ccccc3)N(Cc3ccc(cc3)C(=O)OC)S2(=O)=O)cc1 |r|
Show InChI InChI=1S/C36H38N2O10S/c1-45-35(41)27-17-13-25(14-18-27)21-37-31(23-47-29-9-5-3-6-10-29)33(39)34(40)32(24-48-30-11-7-4-8-12-30)38(49(37,43)44)22-26-15-19-28(20-16-26)36(42)46-2/h3-20,31-34,39-40H,21-24H2,1-2H3/t31-,32-,33+,34+/m1/s1
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84 -41.1n/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...


J Med Chem 44: 155-69 (2001)


BindingDB Entry DOI: 10.7270/Q2JM27T6
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM334
PNG
((3R,4S,5S,6R)-2-benzyl-4,5-dihydroxy-3,6-bis(pheno...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](COc2ccccc2)N(Cc2cccc(c2)-c2cccs2)S(=O)(=O)N(Cc2ccccc2)[C@@H]1COc1ccccc1 |r|
Show InChI InChI=1S/C36H36N2O6S2/c39-35-32(25-43-30-16-6-2-7-17-30)37(23-27-12-4-1-5-13-27)46(41,42)38(33(36(35)40)26-44-31-18-8-3-9-19-31)24-28-14-10-15-29(22-28)34-20-11-21-45-34/h1-22,32-33,35-36,39-40H,23-26H2/t32-,33-,35+,36+/m1/s1
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86 -41.0n/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...


J Med Chem 44: 155-69 (2001)


BindingDB Entry DOI: 10.7270/Q2JM27T6
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM327
PNG
((3R,4S,5S,6R)-2,7-Bis[3-Iodobenzyl]-3,6-bis(phenox...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](COc2ccccc2)N(Cc2cccc(I)c2)S(=O)(=O)N(Cc2cccc(I)c2)[C@@H]1COc1ccccc1 |r|
Show InChI InChI=1S/C32H32I2N2O6S/c33-25-11-7-9-23(17-25)19-35-29(21-41-27-13-3-1-4-14-27)31(37)32(38)30(22-42-28-15-5-2-6-16-28)36(43(35,39)40)20-24-10-8-12-26(34)18-24/h1-18,29-32,37-38H,19-22H2/t29-,30-,31+,32+/m1/s1
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93 -40.8n/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...


J Med Chem 44: 155-69 (2001)


BindingDB Entry DOI: 10.7270/Q2JM27T6
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM337
PNG
((3R,4S,5S,6R)-3,6-Bis(phenoxymethyl)-4,5-dihydroxy...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](COc2ccccc2)N(Cc2cccc(c2)-c2cccs2)S(=O)(=O)N(CC(=O)Nc2nccs2)[C@@H]1COc1ccccc1 |r|
Show InChI InChI=1S/C34H34N4O7S3/c39-31(36-34-35-16-18-47-34)21-38-29(23-45-27-13-5-2-6-14-27)33(41)32(40)28(22-44-26-11-3-1-4-12-26)37(48(38,42)43)20-24-9-7-10-25(19-24)30-15-8-17-46-30/h1-19,28-29,32-33,40-41H,20-23H2,(H,35,36,39)/t28-,29-,32+,33+/m1/s1
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140 -39.8n/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...


J Med Chem 44: 155-69 (2001)


BindingDB Entry DOI: 10.7270/Q2JM27T6
More data for this
Ligand-Target Pair
Leucyl-cystinyl aminopeptidase


(Homo sapiens (Human))
BDBM50346458
PNG
((2S,5S,12S)-12-amino-N-benzyl-2-(4-hydroxybenzyl)-...)
Show SMILES N[C@H]1CCCCCC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O)C(=O)NCc1ccccc1 |r|
Show InChI InChI=1S/C26H34N4O4/c27-21-10-6-1-2-7-11-22(25(33)28-17-19-8-4-3-5-9-19)29-26(34)23(30-24(21)32)16-18-12-14-20(31)15-13-18/h3-5,8-9,12-15,21-23,31H,1-2,6-7,10-11,16-17,27H2,(H,28,33)(H,29,34)(H,30,32)/t21-,22-,23-/m0/s1
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193n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of catalytic activity of recombinant human IRAP transfected in human HEK-293 cells assessed as clevage of substrate L-leucine-p-nitroanili...


J Med Chem 54: 3779-92 (2011)


Article DOI: 10.1021/jm200036n
BindingDB Entry DOI: 10.7270/Q2348KPZ
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
Aminopeptidase N


(Homo sapiens (Human))
BDBM50346448
PNG
(2-(2-(((2S,6S,13S,E)-13-Amino-2-(4-hydroxybenzyl)-...)
Show SMILES N[C@H]1CC\C=C\CC[C@H](NC(=O)C[C@H](Cc2ccc(O)cc2)NC1=O)C(=O)NCc1ccccc1CC(O)=O |r,t:4|
Show InChI InChI=1S/C29H36N4O6/c30-24-9-3-1-2-4-10-25(29(39)31-18-21-8-6-5-7-20(21)16-27(36)37)33-26(35)17-22(32-28(24)38)15-19-11-13-23(34)14-12-19/h1-2,5-8,11-14,22,24-25,34H,3-4,9-10,15-18,30H2,(H,31,39)(H,32,38)(H,33,35)(H,36,37)/b2-1+/t22-,24-,25-/m0/s1
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240n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of catalytic activity of recombinant human AP-N transfected in human HEK-293 cells assessed as clevage of substrate L-leucine-p-nitroanili...


J Med Chem 54: 3779-92 (2011)


Article DOI: 10.1021/jm200036n
BindingDB Entry DOI: 10.7270/Q2348KPZ
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM332
PNG
((3R,4S,5S,6R)-3,6-Bis(phenoxymethyl)-4,5-dihydroxy...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](COc2ccccc2)N(Cc2ccccc2)S(=O)(=O)N(CC(=O)Nc2nccs2)[C@@H]1COc1ccccc1 |r|
Show InChI InChI=1S/C30H32N4O7S2/c35-27(32-30-31-16-17-42-30)19-34-26(21-41-24-14-8-3-9-15-24)29(37)28(36)25(20-40-23-12-6-2-7-13-23)33(43(34,38)39)18-22-10-4-1-5-11-22/h1-17,25-26,28-29,36-37H,18-21H2,(H,31,32,35)/t25-,26-,28+,29+/m1/s1
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350 -37.5n/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...


J Med Chem 44: 155-69 (2001)


BindingDB Entry DOI: 10.7270/Q2JM27T6
More data for this
Ligand-Target Pair
Leucyl-cystinyl aminopeptidase


(Homo sapiens (Human))
BDBM50346449
PNG
((2S,5S,12S,Z)-12-amino-N,2-dibenzyl-3,13-dioxo-1,4...)
Show SMILES N[C@H]1CC\C=C/CC[C@H](NC(=O)[C@H](Cc2ccccc2)NC1=O)C(=O)NCc1ccccc1 |r,c:4|
Show InChI InChI=1S/C26H32N4O3/c27-21-15-9-1-2-10-16-22(25(32)28-18-20-13-7-4-8-14-20)29-26(33)23(30-24(21)31)17-19-11-5-3-6-12-19/h1-8,11-14,21-23H,9-10,15-18,27H2,(H,28,32)(H,29,33)(H,30,31)/b2-1-/t21-,22-,23-/m0/s1
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351n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of catalytic activity of recombinant human IRAP transfected in human HEK-293 cells assessed as clevage of substrate L-leucine-p-nitroanili...


J Med Chem 54: 3779-92 (2011)


Article DOI: 10.1021/jm200036n
BindingDB Entry DOI: 10.7270/Q2348KPZ
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM336
PNG
((3R,4S,5S,6R)-3,6-Bis(phenoxymethyl)-4,5-dihydroxy...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](COc2ccccc2)N(Cc2cccc(I)c2)S(=O)(=O)N(CC(=O)Nc2nccs2)[C@@H]1COc1ccccc1 |r|
Show InChI InChI=1S/C30H31IN4O7S2/c31-22-9-7-8-21(16-22)17-34-25(19-41-23-10-3-1-4-11-23)28(37)29(38)26(20-42-24-12-5-2-6-13-24)35(44(34,39)40)18-27(36)33-30-32-14-15-43-30/h1-16,25-26,28-29,37-38H,17-20H2,(H,32,33,36)/t25-,26-,28+,29+/m1/s1
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510 -36.5n/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...


J Med Chem 44: 155-69 (2001)


BindingDB Entry DOI: 10.7270/Q2JM27T6
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM330
PNG
((3R,4S,5S,6R)-2-benzyl-4,5-dihydroxy-7-methyl-3,6-...)
Show SMILES CN1[C@H](COc2ccccc2)[C@H](O)[C@@H](O)[C@@H](COc2ccccc2)N(Cc2ccccc2)S1(=O)=O |r|
Show InChI InChI=1S/C26H30N2O6S/c1-27-23(18-33-21-13-7-3-8-14-21)25(29)26(30)24(19-34-22-15-9-4-10-16-22)28(35(27,31)32)17-20-11-5-2-6-12-20/h2-16,23-26,29-30H,17-19H2,1H3/t23-,24-,25+,26+/m1/s1
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510 -36.5n/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...


J Med Chem 44: 155-69 (2001)


BindingDB Entry DOI: 10.7270/Q2JM27T6
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM4441
PNG
((4S,5S)-2,7-bis({[2-(1-benzofuran-2-yl)phenyl]meth...)
Show SMILES O[C@H]1CN(Cc2ccccc2-c2cc3ccccc3o2)S(=O)(=O)N(Cc2ccccc2-c2cc3ccccc3o2)C[C@@H]1O |r|
Show InChI InChI=1S/C34H30N2O6S/c37-29-21-35(19-25-11-1-5-13-27(25)33-17-23-9-3-7-15-31(23)41-33)43(39,40)36(22-30(29)38)20-26-12-2-6-14-28(26)34-18-24-10-4-8-16-32(24)42-34/h1-18,29-30,37-38H,19-22H2/t29-,30-/m0/s1
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530 -36.4n/an/an/an/an/a5.030



Uppsala University



Assay Description
The effects of the inhibitors on the activity of HIV-1 proteinase was determined by a fluorometric assay with an internally quenched fluorescent pept...


Bioorg Med Chem 13: 755-64 (2005)


Article DOI: 10.1016/j.bmc.2004.10.042
BindingDB Entry DOI: 10.7270/Q26M351B
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM345
PNG
((3R,4S,5S,6R)-2,7-bis({[3-(2,2-dimethoxyethyl)phen...)
Show SMILES COC(Cc1cccc(CN2[C@H](COc3ccccc3)[C@H](O)[C@@H](O)[C@@H](COc3ccccc3)N(Cc3cccc(CC(OC)OC)c3)S2(=O)=O)c1)OC |r|
Show InChI InChI=1S/C40H50N2O10S/c1-47-37(48-2)23-29-13-11-15-31(21-29)25-41-35(27-51-33-17-7-5-8-18-33)39(43)40(44)36(28-52-34-19-9-6-10-20-34)42(53(41,45)46)26-32-16-12-14-30(22-32)24-38(49-3)50-4/h5-22,35-40,43-44H,23-28H2,1-4H3/t35-,36-,39+,40+/m1/s1
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540 -36.4n/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...


J Med Chem 44: 155-69 (2001)


BindingDB Entry DOI: 10.7270/Q2JM27T6
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
Leucyl-cystinyl aminopeptidase


(Homo sapiens (Human))
BDBM50346450
PNG
((2S,5S,12S,E)-12-amino-N,2-dibenzyl-3,13-dioxo-1,4...)
Show SMILES N[C@H]1CC\C=C\CC[C@H](NC(=O)[C@H](Cc2ccccc2)NC1=O)C(=O)NCc1ccccc1 |r,t:4|
Show InChI InChI=1S/C26H32N4O3/c27-21-15-9-1-2-10-16-22(25(32)28-18-20-13-7-4-8-14-20)29-26(33)23(30-24(21)31)17-19-11-5-3-6-12-19/h1-8,11-14,21-23H,9-10,15-18,27H2,(H,28,32)(H,29,33)(H,30,31)/b2-1+/t21-,22-,23-/m0/s1
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697n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of catalytic activity of recombinant human IRAP transfected in human HEK-293 cells assessed as clevage of substrate L-leucine-p-nitroanili...


J Med Chem 54: 3779-92 (2011)


Article DOI: 10.1021/jm200036n
BindingDB Entry DOI: 10.7270/Q2348KPZ
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM323
PNG
((3R,4S,5S,6R)-2,7-Bismethyl-3,6-bis(phenoxymethyl)...)
Show SMILES CN1[C@H](COc2ccccc2)[C@H](O)[C@@H](O)[C@@H](COc2ccccc2)N(C)S1(=O)=O |r|
Show InChI InChI=1S/C20H26N2O6S/c1-21-17(13-27-15-9-5-3-6-10-15)19(23)20(24)18(22(2)29(21,25)26)14-28-16-11-7-4-8-12-16/h3-12,17-20,23-24H,13-14H2,1-2H3/t17-,18-,19+,20+/m1/s1
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710 -35.7n/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...


J Med Chem 44: 155-69 (2001)


BindingDB Entry DOI: 10.7270/Q2JM27T6
More data for this
Ligand-Target Pair
Aminopeptidase N


(Homo sapiens (Human))
BDBM85550
PNG
(Ang IV | CAS_12676-15-2 | CHEMBL261120 | cid_12381...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C40H54N8O8/c1-5-24(4)34(47-35(50)29(44-37(52)33(41)23(2)3)18-26-13-15-28(49)16-14-26)38(53)45-30(20-27-21-42-22-43-27)39(54)48-17-9-12-32(48)36(51)46-31(40(55)56)19-25-10-7-6-8-11-25/h6-8,10-11,13-16,21-24,29-34,49H,5,9,12,17-20,41H2,1-4H3,(H,42,43)(H,44,52)(H,45,53)(H,46,51)(H,47,50)(H,55,56)/t24-,29-,30-,31-,32-,33-,34-/m0/s1
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841n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of catalytic activity of recombinant human AP-N transfected in human HEK-293 cells assessed as clevage of substrate L-leucine-p-nitroanili...


J Med Chem 54: 3779-92 (2011)


Article DOI: 10.1021/jm200036n
BindingDB Entry DOI: 10.7270/Q2348KPZ
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM329
PNG
((3R,4S,5S,6R)-3,6-Bis(phenoxymethyl)-2,7-bis[4-(2-...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](COc2ccccc2)N(Cc2ccc(cc2)-c2cccs2)S(=O)(=O)N(Cc2ccc(cc2)-c2cccs2)[C@@H]1COc1ccccc1 |r|
Show InChI InChI=1S/C40H38N2O6S3/c43-39-35(27-47-33-9-3-1-4-10-33)41(25-29-15-19-31(20-16-29)37-13-7-23-49-37)51(45,46)42(36(40(39)44)28-48-34-11-5-2-6-12-34)26-30-17-21-32(22-18-30)38-14-8-24-50-38/h1-24,35-36,39-40,43-44H,25-28H2/t35-,36-,39+,40+/m1/s1
PDB
MMDB

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
920 -35.0n/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...


J Med Chem 44: 155-69 (2001)


BindingDB Entry DOI: 10.7270/Q2JM27T6
More data for this
Ligand-Target Pair
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