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Compile Data Set for Download or QSAR

Found 29 hits Enz. Inhib. hit(s) with all data for entry = 1131   
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)
BDBM9139
PNG
((2S)-1-[(2S,4R)-2-hydroxy-4-{[(3S,4S)-3-hydroxy-3,...)
Show SMILES O[C@@H](C[C@@H](Cc1cccnc1)C(=O)N[C@@H]1[C@H](O)COc2ccccc12)CN1CCN(Cc2ccn(c2)-c2cc(Cl)c(Cl)c(Cl)c2)C[C@H]1C(=O)NCC(F)(F)F |r|
Show InChI InChI=1S/C38H40Cl3F3N6O5/c39-29-14-26(15-30(40)34(29)41)49-9-7-24(18-49)17-48-10-11-50(31(20-48)37(54)46-22-38(42,43)44)19-27(51)13-25(12-23-4-3-8-45-16-23)36(53)47-35-28-5-1-2-6-33(28)55-21-32(35)52/h1-9,14-16,18,25,27,31-32,35,51-52H,10-13,17,19-22H2,(H,46,54)(H,47,53)/t25-,27+,31+,32-,35+/m1/s1
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Assay Description
Assay of HIV protease inhibition was performed by peptide cleavage using the substrate Val-Ser-Gln-Asn-beta-naphthylalanine*Pro-Ile-Val. Products of ...


Bioorg Med Chem Lett 13: 4027-30 (2003)


Article DOI: 10.1016/j.bmc.2006.09.055
BindingDB Entry DOI: 10.7270/Q2Z60M7Z
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9121
PNG
((2S)-1-[(2S,4R)-2-hydroxy-4-{[(3S,4S)-3-hydroxy-3,...)
Show SMILES O[C@@H](C[C@@H](Cc1cccnc1)C(=O)N[C@@H]1[C@H](O)COc2ccccc12)CN1CCN(Cc2ccc(o2)-c2ccccc2)C[C@H]1C(=O)NCC(F)(F)F |r|
Show InChI InChI=1S/C38H42F3N5O6/c39-38(40,41)24-43-37(50)31-22-45(21-29-12-13-33(52-29)26-8-2-1-3-9-26)15-16-46(31)20-28(47)18-27(17-25-7-6-14-42-19-25)36(49)44-35-30-10-4-5-11-34(30)51-23-32(35)48/h1-14,19,27-28,31-32,35,47-48H,15-18,20-24H2,(H,43,50)(H,44,49)/t27-,28+,31+,32-,35+/m1/s1
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Assay Description
Assay of HIV protease inhibition was performed by peptide cleavage using the substrate Val-Ser-Gln-Asn-beta-naphthylalanine*Pro-Ile-Val. Products of ...


Bioorg Med Chem Lett 13: 4027-30 (2003)


Article DOI: 10.1016/j.bmc.2006.09.055
BindingDB Entry DOI: 10.7270/Q2Z60M7Z
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9138
PNG
((2S)-4-{[1-(3,4-dichlorophenyl)-1H-pyrrol-3-yl]met...)
Show SMILES O[C@@H](C[C@@H](Cc1cccnc1)C(=O)N[C@@H]1[C@H](O)COc2ccccc12)CN1CCN(Cc2ccn(c2)-c2ccc(Cl)c(Cl)c2)C[C@H]1C(=O)NCC(F)(F)F |r|
Show InChI InChI=1S/C38H41Cl2F3N6O5/c39-30-8-7-27(16-31(30)40)48-11-9-25(19-48)18-47-12-13-49(32(21-47)37(53)45-23-38(41,42)43)20-28(50)15-26(14-24-4-3-10-44-17-24)36(52)46-35-29-5-1-2-6-34(29)54-22-33(35)51/h1-11,16-17,19,26,28,32-33,35,50-51H,12-15,18,20-23H2,(H,45,53)(H,46,52)/t26-,28+,32+,33-,35+/m1/s1
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Assay Description
Assay of HIV protease inhibition was performed by peptide cleavage using the substrate Val-Ser-Gln-Asn-beta-naphthylalanine*Pro-Ile-Val. Products of ...


Bioorg Med Chem Lett 13: 4027-30 (2003)


Article DOI: 10.1016/j.bmc.2006.09.055
BindingDB Entry DOI: 10.7270/Q2Z60M7Z
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9137
PNG
((2S)-4-{[1-(4-chlorophenyl)-1H-pyrrol-3-yl]methyl}...)
Show SMILES O[C@@H](C[C@@H](Cc1cccnc1)C(=O)N[C@@H]1[C@H](O)COc2ccccc12)CN1CCN(Cc2ccn(c2)-c2ccc(Cl)cc2)C[C@H]1C(=O)NCC(F)(F)F |r|
Show InChI InChI=1S/C38H42ClF3N6O5/c39-28-7-9-29(10-8-28)47-13-11-26(20-47)19-46-14-15-48(32(22-46)37(52)44-24-38(40,41)42)21-30(49)17-27(16-25-4-3-12-43-18-25)36(51)45-35-31-5-1-2-6-34(31)53-23-33(35)50/h1-13,18,20,27,30,32-33,35,49-50H,14-17,19,21-24H2,(H,44,52)(H,45,51)/t27-,30+,32+,33-,35+/m1/s1
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Assay Description
Assay of HIV protease inhibition was performed by peptide cleavage using the substrate Val-Ser-Gln-Asn-beta-naphthylalanine*Pro-Ile-Val. Products of ...


Bioorg Med Chem Lett 13: 4027-30 (2003)


Article DOI: 10.1016/j.bmc.2006.09.055
BindingDB Entry DOI: 10.7270/Q2Z60M7Z
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9133
PNG
((2S)-1-[(2S,4R)-2-hydroxy-4-{[(3S,4S)-3-hydroxy-3,...)
Show SMILES O[C@@H](C[C@@H](Cc1cccnc1)C(=O)N[C@@H]1[C@H](O)COc2ccccc12)CN1CCN(Cc2ccn(c2)-c2ccc(cc2)C(F)(F)F)C[C@H]1C(=O)NCC(F)(F)F |r|
Show InChI InChI=1S/C39H42F6N6O5/c40-38(41,42)24-47-37(55)32-22-49(19-26-11-13-50(20-26)29-9-7-28(8-10-29)39(43,44)45)14-15-51(32)21-30(52)17-27(16-25-4-3-12-46-18-25)36(54)48-35-31-5-1-2-6-34(31)56-23-33(35)53/h1-13,18,20,27,30,32-33,35,52-53H,14-17,19,21-24H2,(H,47,55)(H,48,54)/t27-,30+,32+,33-,35+/m1/s1
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Assay Description
Assay of HIV protease inhibition was performed by peptide cleavage using the substrate Val-Ser-Gln-Asn-beta-naphthylalanine*Pro-Ile-Val. Products of ...


Bioorg Med Chem Lett 13: 4027-30 (2003)


Article DOI: 10.1016/j.bmc.2006.09.055
BindingDB Entry DOI: 10.7270/Q2Z60M7Z
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9130
PNG
((2S)-4-{[1-(3-fluorophenyl)-1H-pyrrol-3-yl]methyl}...)
Show SMILES O[C@@H](C[C@@H](Cc1cccnc1)C(=O)N[C@@H]1[C@H](O)COc2ccccc12)CN1CCN(Cc2ccn(c2)-c2cccc(F)c2)C[C@H]1C(=O)NCC(F)(F)F |r|
Show InChI InChI=1S/C38H42F4N6O5/c39-28-6-3-7-29(17-28)47-12-10-26(20-47)19-46-13-14-48(32(22-46)37(52)44-24-38(40,41)42)21-30(49)16-27(15-25-5-4-11-43-18-25)36(51)45-35-31-8-1-2-9-34(31)53-23-33(35)50/h1-12,17-18,20,27,30,32-33,35,49-50H,13-16,19,21-24H2,(H,44,52)(H,45,51)/t27-,30+,32+,33-,35+/m1/s1
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Assay Description
Assay of HIV protease inhibition was performed by peptide cleavage using the substrate Val-Ser-Gln-Asn-beta-naphthylalanine*Pro-Ile-Val. Products of ...


Bioorg Med Chem Lett 13: 4027-30 (2003)


Article DOI: 10.1016/j.bmc.2006.09.055
BindingDB Entry DOI: 10.7270/Q2Z60M7Z
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9132
PNG
((2S)-4-{[1-(3-chlorophenyl)-1H-pyrrol-3-yl]methyl}...)
Show SMILES O[C@@H](C[C@@H](Cc1cccnc1)C(=O)N[C@@H]1[C@H](O)COc2ccccc12)CN1CCN(Cc2ccn(c2)-c2cccc(Cl)c2)C[C@H]1C(=O)NCC(F)(F)F |r|
Show InChI InChI=1S/C38H42ClF3N6O5/c39-28-6-3-7-29(17-28)47-12-10-26(20-47)19-46-13-14-48(32(22-46)37(52)44-24-38(40,41)42)21-30(49)16-27(15-25-5-4-11-43-18-25)36(51)45-35-31-8-1-2-9-34(31)53-23-33(35)50/h1-12,17-18,20,27,30,32-33,35,49-50H,13-16,19,21-24H2,(H,44,52)(H,45,51)/t27-,30+,32+,33-,35+/m1/s1
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Assay Description
Assay of HIV protease inhibition was performed by peptide cleavage using the substrate Val-Ser-Gln-Asn-beta-naphthylalanine*Pro-Ile-Val. Products of ...


Bioorg Med Chem Lett 13: 4027-30 (2003)


Article DOI: 10.1016/j.bmc.2006.09.055
BindingDB Entry DOI: 10.7270/Q2Z60M7Z
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9140
PNG
((2S)-1-[(2S,4R)-2-hydroxy-4-{[(3S,4S)-3-hydroxy-3,...)
Show SMILES O[C@@H](C[C@@H](Cc1cccnc1)C(=O)N[C@@H]1[C@H](O)COc2ccccc12)CN1CCN(Cc2ccn(c2)-c2ccc(F)c(F)c2F)C[C@H]1C(=O)NCC(F)(F)F |r|
Show InChI InChI=1S/C38H40F6N6O5/c39-28-7-8-29(34(41)33(28)40)49-11-9-24(18-49)17-48-12-13-50(30(20-48)37(54)46-22-38(42,43)44)19-26(51)15-25(14-23-4-3-10-45-16-23)36(53)47-35-27-5-1-2-6-32(27)55-21-31(35)52/h1-11,16,18,25-26,30-31,35,51-52H,12-15,17,19-22H2,(H,46,54)(H,47,53)/t25-,26+,30+,31-,35+/m1/s1
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Assay Description
Assay of HIV protease inhibition was performed by peptide cleavage using the substrate Val-Ser-Gln-Asn-beta-naphthylalanine*Pro-Ile-Val. Products of ...


Bioorg Med Chem Lett 13: 4027-30 (2003)


Article DOI: 10.1016/j.bmc.2006.09.055
BindingDB Entry DOI: 10.7270/Q2Z60M7Z
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9128
PNG
((2S)-1-[(2S,4R)-2-hydroxy-4-{[(3S,4S)-3-hydroxy-3,...)
Show SMILES O[C@@H](C[C@@H](Cc1cccnc1)C(=O)N[C@@H]1[C@H](O)COc2ccccc12)CN1CCN(Cc2ccn(c2)-c2cccc(c2)C(F)(F)F)C[C@H]1C(=O)NCC(F)(F)F |r|
Show InChI InChI=1S/C39H42F6N6O5/c40-38(41,42)24-47-37(55)32-22-49(19-26-10-12-50(20-26)29-7-3-6-28(17-29)39(43,44)45)13-14-51(32)21-30(52)16-27(15-25-5-4-11-46-18-25)36(54)48-35-31-8-1-2-9-34(31)56-23-33(35)53/h1-12,17-18,20,27,30,32-33,35,52-53H,13-16,19,21-24H2,(H,47,55)(H,48,54)/t27-,30+,32+,33-,35+/m1/s1
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Assay Description
Assay of HIV protease inhibition was performed by peptide cleavage using the substrate Val-Ser-Gln-Asn-beta-naphthylalanine*Pro-Ile-Val. Products of ...


Bioorg Med Chem Lett 13: 4027-30 (2003)


Article DOI: 10.1016/j.bmc.2006.09.055
BindingDB Entry DOI: 10.7270/Q2Z60M7Z
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9135
PNG
((2S)-4-{[1-(4-fluorophenyl)-1H-pyrrol-3-yl]methyl}...)
Show SMILES O[C@@H](C[C@@H](Cc1cccnc1)C(=O)N[C@@H]1[C@H](O)COc2ccccc12)CN1CCN(Cc2ccn(c2)-c2ccc(F)cc2)C[C@H]1C(=O)NCC(F)(F)F |r|
Show InChI InChI=1S/C38H42F4N6O5/c39-28-7-9-29(10-8-28)47-13-11-26(20-47)19-46-14-15-48(32(22-46)37(52)44-24-38(40,41)42)21-30(49)17-27(16-25-4-3-12-43-18-25)36(51)45-35-31-5-1-2-6-34(31)53-23-33(35)50/h1-13,18,20,27,30,32-33,35,49-50H,14-17,19,21-24H2,(H,44,52)(H,45,51)/t27-,30+,32+,33-,35+/m1/s1
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Assay Description
Assay of HIV protease inhibition was performed by peptide cleavage using the substrate Val-Ser-Gln-Asn-beta-naphthylalanine*Pro-Ile-Val. Products of ...


Bioorg Med Chem Lett 13: 4027-30 (2003)


Article DOI: 10.1016/j.bmc.2006.09.055
BindingDB Entry DOI: 10.7270/Q2Z60M7Z
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9136
PNG
((2S)-1-[(2S,4R)-2-hydroxy-4-{[(3S,4S)-3-hydroxy-3,...)
Show SMILES Cc1ccc(cc1)-n1ccc(CN2CCN(C[C@@H](O)C[C@@H](Cc3cccnc3)C(=O)N[C@@H]3[C@H](O)COc4ccccc34)[C@@H](C2)C(=O)NCC(F)(F)F)c1 |r|
Show InChI InChI=1S/C39H45F3N6O5/c1-26-8-10-30(11-9-26)47-14-12-28(21-47)20-46-15-16-48(33(23-46)38(52)44-25-39(40,41)42)22-31(49)18-29(17-27-5-4-13-43-19-27)37(51)45-36-32-6-2-3-7-35(32)53-24-34(36)50/h2-14,19,21,29,31,33-34,36,49-50H,15-18,20,22-25H2,1H3,(H,44,52)(H,45,51)/t29-,31+,33+,34-,36+/m1/s1
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Assay Description
Assay of HIV protease inhibition was performed by peptide cleavage using the substrate Val-Ser-Gln-Asn-beta-naphthylalanine*Pro-Ile-Val. Products of ...


Bioorg Med Chem Lett 13: 4027-30 (2003)


Article DOI: 10.1016/j.bmc.2006.09.055
BindingDB Entry DOI: 10.7270/Q2Z60M7Z
More data for this
Ligand-Target Pair
HIV-1 Protease Mutant K-60C


(Human immunodeficiency virus type 1)
BDBM9121
PNG
((2S)-1-[(2S,4R)-2-hydroxy-4-{[(3S,4S)-3-hydroxy-3,...)
Show SMILES O[C@@H](C[C@@H](Cc1cccnc1)C(=O)N[C@@H]1[C@H](O)COc2ccccc12)CN1CCN(Cc2ccc(o2)-c2ccccc2)C[C@H]1C(=O)NCC(F)(F)F |r|
Show InChI InChI=1S/C38H42F3N5O6/c39-38(40,41)24-43-37(50)31-22-45(21-29-12-13-33(52-29)26-8-2-1-3-9-26)15-16-46(31)20-28(47)18-27(17-25-7-6-14-42-19-25)36(49)44-35-30-10-4-5-11-34(30)51-23-32(35)48/h1-14,19,27-28,31-32,35,47-48H,15-18,20-24H2,(H,43,50)(H,44,49)/t27-,28+,31+,32-,35+/m1/s1
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Assay Description
Assay of HIV protease inhibition was performed by peptide cleavage using the substrate Val-Ser-Gln-Asn-beta-naphthylalanine*Pro-Ile-Val. Products of ...


Bioorg Med Chem Lett 13: 4027-30 (2003)


Article DOI: 10.1016/j.bmc.2006.09.055
BindingDB Entry DOI: 10.7270/Q2Z60M7Z
More data for this
Ligand-Target Pair
HIV-1 Protease Mutant Q-60C


(Human immunodeficiency virus type 1)
BDBM9121
PNG
((2S)-1-[(2S,4R)-2-hydroxy-4-{[(3S,4S)-3-hydroxy-3,...)
Show SMILES O[C@@H](C[C@@H](Cc1cccnc1)C(=O)N[C@@H]1[C@H](O)COc2ccccc12)CN1CCN(Cc2ccc(o2)-c2ccccc2)C[C@H]1C(=O)NCC(F)(F)F |r|
Show InChI InChI=1S/C38H42F3N5O6/c39-38(40,41)24-43-37(50)31-22-45(21-29-12-13-33(52-29)26-8-2-1-3-9-26)15-16-46(31)20-28(47)18-27(17-25-7-6-14-42-19-25)36(49)44-35-30-10-4-5-11-34(30)51-23-32(35)48/h1-14,19,27-28,31-32,35,47-48H,15-18,20-24H2,(H,43,50)(H,44,49)/t27-,28+,31+,32-,35+/m1/s1
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Assay Description
Assay of HIV protease inhibition was performed by peptide cleavage using the substrate Val-Ser-Gln-Asn-beta-naphthylalanine*Pro-Ile-Val. Products of ...


Bioorg Med Chem Lett 13: 4027-30 (2003)


Article DOI: 10.1016/j.bmc.2006.09.055
BindingDB Entry DOI: 10.7270/Q2Z60M7Z
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9131
PNG
((2S)-1-[(2S,4R)-2-hydroxy-4-{[(3S,4S)-3-hydroxy-3,...)
Show SMILES Cc1cccc(c1)-n1ccc(CN2CCN(C[C@@H](O)C[C@@H](Cc3cccnc3)C(=O)N[C@@H]3[C@H](O)COc4ccccc34)[C@@H](C2)C(=O)NCC(F)(F)F)c1 |r|
Show InChI InChI=1S/C39H45F3N6O5/c1-26-6-4-8-30(16-26)47-13-11-28(21-47)20-46-14-15-48(33(23-46)38(52)44-25-39(40,41)42)22-31(49)18-29(17-27-7-5-12-43-19-27)37(51)45-36-32-9-2-3-10-35(32)53-24-34(36)50/h2-13,16,19,21,29,31,33-34,36,49-50H,14-15,17-18,20,22-25H2,1H3,(H,44,52)(H,45,51)/t29-,31+,33+,34-,36+/m1/s1
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Assay Description
Assay of HIV protease inhibition was performed by peptide cleavage using the substrate Val-Ser-Gln-Asn-beta-naphthylalanine*Pro-Ile-Val. Products of ...


Bioorg Med Chem Lett 13: 4027-30 (2003)


Article DOI: 10.1016/j.bmc.2006.09.055
BindingDB Entry DOI: 10.7270/Q2Z60M7Z
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9134
PNG
((2S)-4-{[1-(4-cyanophenyl)-1H-pyrrol-3-yl]methyl}-...)
Show SMILES O[C@@H](C[C@@H](Cc1cccnc1)C(=O)N[C@@H]1[C@H](O)COc2ccccc12)CN1CCN(Cc2ccn(c2)-c2ccc(cc2)C#N)C[C@H]1C(=O)NCC(F)(F)F |r|
Show InChI InChI=1S/C39H42F3N7O5/c40-39(41,42)25-45-38(53)33-23-47(20-28-11-13-48(21-28)30-9-7-26(18-43)8-10-30)14-15-49(33)22-31(50)17-29(16-27-4-3-12-44-19-27)37(52)46-36-32-5-1-2-6-35(32)54-24-34(36)51/h1-13,19,21,29,31,33-34,36,50-51H,14-17,20,22-25H2,(H,45,53)(H,46,52)/t29-,31+,33+,34-,36+/m1/s1
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Assay Description
Assay of HIV protease inhibition was performed by peptide cleavage using the substrate Val-Ser-Gln-Asn-beta-naphthylalanine*Pro-Ile-Val. Products of ...


Bioorg Med Chem Lett 13: 4027-30 (2003)


Article DOI: 10.1016/j.bmc.2006.09.055
BindingDB Entry DOI: 10.7270/Q2Z60M7Z
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9122
PNG
((2S)-1-[(2S,4R)-2-hydroxy-4-{[(3S,4S)-3-hydroxy-3,...)
Show SMILES O[C@@H](C[C@@H](Cc1cccnc1)C(=O)N[C@@H]1[C@H](O)COc2ccccc12)CN1CCN(Cc2ccn(c2)-c2ccccc2)C[C@H]1C(=O)NCC(F)(F)F |r|
Show InChI InChI=1S/C38H43F3N6O5/c39-38(40,41)25-43-37(51)32-23-45(20-27-12-14-46(21-27)29-8-2-1-3-9-29)15-16-47(32)22-30(48)18-28(17-26-7-6-13-42-19-26)36(50)44-35-31-10-4-5-11-34(31)52-24-33(35)49/h1-14,19,21,28,30,32-33,35,48-49H,15-18,20,22-25H2,(H,43,51)(H,44,50)/t28-,30+,32+,33-,35+/m1/s1
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Assay Description
Assay of HIV protease inhibition was performed by peptide cleavage using the substrate Val-Ser-Gln-Asn-beta-naphthylalanine*Pro-Ile-Val. Products of ...


Bioorg Med Chem Lett 13: 4027-30 (2003)


Article DOI: 10.1016/j.bmc.2006.09.055
BindingDB Entry DOI: 10.7270/Q2Z60M7Z
More data for this
Ligand-Target Pair
HIV-1 Protease Mutant V-18C


(Human immunodeficiency virus type 1)
BDBM9121
PNG
((2S)-1-[(2S,4R)-2-hydroxy-4-{[(3S,4S)-3-hydroxy-3,...)
Show SMILES O[C@@H](C[C@@H](Cc1cccnc1)C(=O)N[C@@H]1[C@H](O)COc2ccccc12)CN1CCN(Cc2ccc(o2)-c2ccccc2)C[C@H]1C(=O)NCC(F)(F)F |r|
Show InChI InChI=1S/C38H42F3N5O6/c39-38(40,41)24-43-37(50)31-22-45(21-29-12-13-33(52-29)26-8-2-1-3-9-26)15-16-46(31)20-28(47)18-27(17-25-7-6-14-42-19-25)36(49)44-35-30-10-4-5-11-34(30)51-23-32(35)48/h1-14,19,27-28,31-32,35,47-48H,15-18,20-24H2,(H,43,50)(H,44,49)/t27-,28+,31+,32-,35+/m1/s1
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Assay Description
Assay of HIV protease inhibition was performed by peptide cleavage using the substrate Val-Ser-Gln-Asn-beta-naphthylalanine*Pro-Ile-Val. Products of ...


Bioorg Med Chem Lett 13: 4027-30 (2003)


Article DOI: 10.1016/j.bmc.2006.09.055
BindingDB Entry DOI: 10.7270/Q2Z60M7Z
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9129
PNG
((2S)-4-{[1-(3-cyanophenyl)-1H-pyrrol-3-yl]methyl}-...)
Show SMILES O[C@@H](C[C@@H](Cc1cccnc1)C(=O)N[C@@H]1[C@H](O)COc2ccccc12)CN1CCN(Cc2ccn(c2)-c2cccc(c2)C#N)C[C@H]1C(=O)NCC(F)(F)F |r|
Show InChI InChI=1S/C39H42F3N7O5/c40-39(41,42)25-45-38(53)33-23-47(20-28-10-12-48(21-28)30-7-3-5-26(16-30)18-43)13-14-49(33)22-31(50)17-29(15-27-6-4-11-44-19-27)37(52)46-36-32-8-1-2-9-35(32)54-24-34(36)51/h1-12,16,19,21,29,31,33-34,36,50-51H,13-15,17,20,22-25H2,(H,45,53)(H,46,52)/t29-,31+,33+,34-,36+/m1/s1
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Assay Description
Assay of HIV protease inhibition was performed by peptide cleavage using the substrate Val-Ser-Gln-Asn-beta-naphthylalanine*Pro-Ile-Val. Products of ...


Bioorg Med Chem Lett 13: 4027-30 (2003)


Article DOI: 10.1016/j.bmc.2006.09.055
BindingDB Entry DOI: 10.7270/Q2Z60M7Z
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9126
PNG
((2S)-1-[(2S,4R)-2-hydroxy-4-{[(3S,4S)-3-hydroxy-3,...)
Show SMILES Cc1ccccc1-n1ccc(CN2CCN(C[C@@H](O)C[C@@H](Cc3cccnc3)C(=O)N[C@@H]3[C@H](O)COc4ccccc34)[C@@H](C2)C(=O)NCC(F)(F)F)c1 |r|
Show InChI InChI=1S/C39H45F3N6O5/c1-26-7-2-4-10-32(26)47-14-12-28(21-47)20-46-15-16-48(33(23-46)38(52)44-25-39(40,41)42)22-30(49)18-29(17-27-8-6-13-43-19-27)37(51)45-36-31-9-3-5-11-35(31)53-24-34(36)50/h2-14,19,21,29-30,33-34,36,49-50H,15-18,20,22-25H2,1H3,(H,44,52)(H,45,51)/t29-,30+,33+,34-,36+/m1/s1
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Assay Description
Assay of HIV protease inhibition was performed by peptide cleavage using the substrate Val-Ser-Gln-Asn-beta-naphthylalanine*Pro-Ile-Val. Products of ...


Bioorg Med Chem Lett 13: 4027-30 (2003)


Article DOI: 10.1016/j.bmc.2006.09.055
BindingDB Entry DOI: 10.7270/Q2Z60M7Z
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9125
PNG
((2S)-4-{[1-(2-fluorophenyl)-1H-pyrrol-3-yl]methyl}...)
Show SMILES O[C@@H](C[C@@H](Cc1cccnc1)C(=O)N[C@@H]1[C@H](O)COc2ccccc12)CN1CCN(Cc2ccn(c2)-c2ccccc2F)C[C@H]1C(=O)NCC(F)(F)F |r|
Show InChI InChI=1S/C38H42F4N6O5/c39-30-8-2-3-9-31(30)47-13-11-26(20-47)19-46-14-15-48(32(22-46)37(52)44-24-38(40,41)42)21-28(49)17-27(16-25-6-5-12-43-18-25)36(51)45-35-29-7-1-4-10-34(29)53-23-33(35)50/h1-13,18,20,27-28,32-33,35,49-50H,14-17,19,21-24H2,(H,44,52)(H,45,51)/t27-,28+,32+,33-,35+/m1/s1
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Assay Description
Assay of HIV protease inhibition was performed by peptide cleavage using the substrate Val-Ser-Gln-Asn-beta-naphthylalanine*Pro-Ile-Val. Products of ...


Bioorg Med Chem Lett 13: 4027-30 (2003)


Article DOI: 10.1016/j.bmc.2006.09.055
BindingDB Entry DOI: 10.7270/Q2Z60M7Z
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9127
PNG
((2S)-4-{[1-(2-chlorophenyl)-1H-pyrrol-3-yl]methyl}...)
Show SMILES O[C@@H](C[C@@H](Cc1cccnc1)C(=O)N[C@@H]1[C@H](O)COc2ccccc12)CN1CCN(Cc2ccn(c2)-c2ccccc2Cl)C[C@H]1C(=O)NCC(F)(F)F |r|
Show InChI InChI=1S/C38H42ClF3N6O5/c39-30-8-2-3-9-31(30)47-13-11-26(20-47)19-46-14-15-48(32(22-46)37(52)44-24-38(40,41)42)21-28(49)17-27(16-25-6-5-12-43-18-25)36(51)45-35-29-7-1-4-10-34(29)53-23-33(35)50/h1-13,18,20,27-28,32-33,35,49-50H,14-17,19,21-24H2,(H,44,52)(H,45,51)/t27-,28+,32+,33-,35+/m1/s1
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Assay Description
Assay of HIV protease inhibition was performed by peptide cleavage using the substrate Val-Ser-Gln-Asn-beta-naphthylalanine*Pro-Ile-Val. Products of ...


Bioorg Med Chem Lett 13: 4027-30 (2003)


Article DOI: 10.1016/j.bmc.2006.09.055
BindingDB Entry DOI: 10.7270/Q2Z60M7Z
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9124
PNG
((2S)-4-{[1-(2-cyanophenyl)-1H-pyrrol-3-yl]methyl}-...)
Show SMILES O[C@@H](C[C@@H](Cc1cccnc1)C(=O)N[C@@H]1[C@H](O)COc2ccccc12)CN1CCN(Cc2ccn(c2)-c2ccccc2C#N)C[C@H]1C(=O)NCC(F)(F)F |r|
Show InChI InChI=1S/C39H42F3N7O5/c40-39(41,42)25-45-38(53)33-23-47(20-27-11-13-48(21-27)32-9-3-1-7-28(32)18-43)14-15-49(33)22-30(50)17-29(16-26-6-5-12-44-19-26)37(52)46-36-31-8-2-4-10-35(31)54-24-34(36)51/h1-13,19,21,29-30,33-34,36,50-51H,14-17,20,22-25H2,(H,45,53)(H,46,52)/t29-,30+,33+,34-,36+/m1/s1
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Assay Description
Assay of HIV protease inhibition was performed by peptide cleavage using the substrate Val-Ser-Gln-Asn-beta-naphthylalanine*Pro-Ile-Val. Products of ...


Bioorg Med Chem Lett 13: 4027-30 (2003)


Article DOI: 10.1016/j.bmc.2006.09.055
BindingDB Entry DOI: 10.7270/Q2Z60M7Z
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM517
PNG
((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-h...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1
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Assay Description
Assay of HIV protease inhibition was performed by peptide cleavage using the substrate Val-Ser-Gln-Asn-beta-naphthylalanine*Pro-Ile-Val. Products of ...


Bioorg Med Chem Lett 13: 4027-30 (2003)


Article DOI: 10.1016/j.bmc.2006.09.055
BindingDB Entry DOI: 10.7270/Q2Z60M7Z
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9123
PNG
((2S)-1-[(2S,4R)-2-hydroxy-4-{[(3S,4S)-3-hydroxy-3,...)
Show SMILES O[C@@H](C[C@@H](Cc1cccnc1)C(=O)N[C@@H]1[C@H](O)COc2ccccc12)CN1CCN(Cc2ccn(c2)-c2ccccc2C(F)(F)F)C[C@H]1C(=O)NCC(F)(F)F |r|
Show InChI InChI=1S/C39H42F6N6O5/c40-38(41,42)24-47-37(55)32-22-49(19-26-11-13-50(20-26)31-9-3-2-8-30(31)39(43,44)45)14-15-51(32)21-28(52)17-27(16-25-6-5-12-46-18-25)36(54)48-35-29-7-1-4-10-34(29)56-23-33(35)53/h1-13,18,20,27-28,32-33,35,52-53H,14-17,19,21-24H2,(H,47,55)(H,48,54)/t27-,28+,32+,33-,35+/m1/s1
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Assay Description
Assay of HIV protease inhibition was performed by peptide cleavage using the substrate Val-Ser-Gln-Asn-beta-naphthylalanine*Pro-Ile-Val. Products of ...


Bioorg Med Chem Lett 13: 4027-30 (2003)


Article DOI: 10.1016/j.bmc.2006.09.055
BindingDB Entry DOI: 10.7270/Q2Z60M7Z
More data for this
Ligand-Target Pair
HIV-1 Protease Mutant V-18C


(Human immunodeficiency virus type 1)
BDBM9122
PNG
((2S)-1-[(2S,4R)-2-hydroxy-4-{[(3S,4S)-3-hydroxy-3,...)
Show SMILES O[C@@H](C[C@@H](Cc1cccnc1)C(=O)N[C@@H]1[C@H](O)COc2ccccc12)CN1CCN(Cc2ccn(c2)-c2ccccc2)C[C@H]1C(=O)NCC(F)(F)F |r|
Show InChI InChI=1S/C38H43F3N6O5/c39-38(40,41)25-43-37(51)32-23-45(20-27-12-14-46(21-27)29-8-2-1-3-9-29)15-16-47(32)22-30(48)18-28(17-26-7-6-13-42-19-26)36(50)44-35-31-10-4-5-11-34(31)52-24-33(35)49/h1-14,19,21,28,30,32-33,35,48-49H,15-18,20,22-25H2,(H,43,51)(H,44,50)/t28-,30+,32+,33-,35+/m1/s1
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Assay Description
Assay of HIV protease inhibition was performed by peptide cleavage using the substrate Val-Ser-Gln-Asn-beta-naphthylalanine*Pro-Ile-Val. Products of ...


Bioorg Med Chem Lett 13: 4027-30 (2003)


Article DOI: 10.1016/j.bmc.2006.09.055
BindingDB Entry DOI: 10.7270/Q2Z60M7Z
More data for this
Ligand-Target Pair
HIV-1 Protease Mutant K-60C


(Human immunodeficiency virus type 1)
BDBM9122
PNG
((2S)-1-[(2S,4R)-2-hydroxy-4-{[(3S,4S)-3-hydroxy-3,...)
Show SMILES O[C@@H](C[C@@H](Cc1cccnc1)C(=O)N[C@@H]1[C@H](O)COc2ccccc12)CN1CCN(Cc2ccn(c2)-c2ccccc2)C[C@H]1C(=O)NCC(F)(F)F |r|
Show InChI InChI=1S/C38H43F3N6O5/c39-38(40,41)25-43-37(51)32-23-45(20-27-12-14-46(21-27)29-8-2-1-3-9-29)15-16-47(32)22-30(48)18-28(17-26-7-6-13-42-19-26)36(50)44-35-31-10-4-5-11-34(31)52-24-33(35)49/h1-14,19,21,28,30,32-33,35,48-49H,15-18,20,22-25H2,(H,43,51)(H,44,50)/t28-,30+,32+,33-,35+/m1/s1
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Assay Description
Assay of HIV protease inhibition was performed by peptide cleavage using the substrate Val-Ser-Gln-Asn-beta-naphthylalanine*Pro-Ile-Val. Products of ...


Bioorg Med Chem Lett 13: 4027-30 (2003)


Article DOI: 10.1016/j.bmc.2006.09.055
BindingDB Entry DOI: 10.7270/Q2Z60M7Z
More data for this
Ligand-Target Pair
HIV-1 Protease Mutant Q-60C


(Human immunodeficiency virus type 1)
BDBM517
PNG
((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-h...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1
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Assay Description
Assay of HIV protease inhibition was performed by peptide cleavage using the substrate Val-Ser-Gln-Asn-beta-naphthylalanine*Pro-Ile-Val. Products of ...


Bioorg Med Chem Lett 13: 4027-30 (2003)


Article DOI: 10.1016/j.bmc.2006.09.055
BindingDB Entry DOI: 10.7270/Q2Z60M7Z
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease Mutant V-18C


(Human immunodeficiency virus type 1)
BDBM517
PNG
((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-h...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1
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Assay Description
Assay of HIV protease inhibition was performed by peptide cleavage using the substrate Val-Ser-Gln-Asn-beta-naphthylalanine*Pro-Ile-Val. Products of ...


Bioorg Med Chem Lett 13: 4027-30 (2003)


Article DOI: 10.1016/j.bmc.2006.09.055
BindingDB Entry DOI: 10.7270/Q2Z60M7Z
More data for this
Ligand-Target Pair
HIV-1 Protease Mutant K-60C


(Human immunodeficiency virus type 1)
BDBM517
PNG
((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-h...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1
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n/an/a 61.2n/an/an/an/an/an/a



Merck Research Laboratories



Assay Description
Assay of HIV protease inhibition was performed by peptide cleavage using the substrate Val-Ser-Gln-Asn-beta-naphthylalanine*Pro-Ile-Val. Products of ...


Bioorg Med Chem Lett 13: 4027-30 (2003)


Article DOI: 10.1016/j.bmc.2006.09.055
BindingDB Entry DOI: 10.7270/Q2Z60M7Z
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)