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Compile Data Set for Download or QSAR

Found 15 hits Enz. Inhib. hit(s) with Target = 'HIV-1 Protease Mutant K-60C'   
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 Mutant K-60C


(Human immunodeficiency virus type 1)
BDBM9143
PNG
((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(3S,4S)-3-h...)
Show SMILES O[C@@H](C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)COc2ccccc12)CN1CCN(Cc2ccc(o2)-c2ccncc2)C[C@H]1C(=O)NCC(F)(F)F
Show InChI InChI=1S/C38H42F3N5O6/c39-38(40,41)24-43-37(50)31-22-45(21-29-10-11-33(52-29)26-12-14-42-15-13-26)16-17-46(31)20-28(47)19-27(18-25-6-2-1-3-7-25)36(49)44-35-30-8-4-5-9-34(30)51-23-32(35)48/h1-15,27-28,31-32,35,47-48H,16-24H2,(H,43,50)(H,44,49)/t27-,28+,31+,32-,35+/m1/s1
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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: 2569-72 (2003)


Article DOI: 10.1016/s0960-894x(03)00475-x
BindingDB Entry DOI: 10.7270/Q2PN93V7
More data for this
Ligand-Target Pair
HIV-1 Protease Mutant K-60C


(Human immunodeficiency virus type 1)
BDBM9142
PNG
((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(3S,4S)-3-h...)
Show SMILES CC(C)(N1CCN(C[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H]2[C@H](O)COc3ccccc23)[C@@H](C1)C(=O)NCC(F)(F)F)c1ccc(o1)-c1ccncc1
Show InChI InChI=1S/C40H46F3N5O6/c1-39(2,35-13-12-33(54-35)27-14-16-44-17-15-27)48-19-18-47(31(23-48)38(52)45-25-40(41,42)43)22-29(49)21-28(20-26-8-4-3-5-9-26)37(51)46-36-30-10-6-7-11-34(30)53-24-32(36)50/h3-17,28-29,31-32,36,49-50H,18-25H2,1-2H3,(H,45,52)(H,46,51)/t28-,29+,31+,32-,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: 2569-72 (2003)


Article DOI: 10.1016/s0960-894x(03)00475-x
BindingDB Entry DOI: 10.7270/Q2PN93V7
More data for this
Ligand-Target Pair
HIV-1 Protease Mutant K-60C


(Human immunodeficiency virus type 1)
BDBM9141
PNG
((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(3S,4S)-3-h...)
Show SMILES CC(C)(N1CCN(C[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H]2[C@H](O)COc3ccccc23)[C@@H](C1)C(=O)NCC(F)(F)F)c1cc2cnccc2o1
Show InChI InChI=1S/C38H44F3N5O6/c1-37(2,33-18-26-19-42-13-12-31(26)52-33)46-15-14-45(29(21-46)36(50)43-23-38(39,40)41)20-27(47)17-25(16-24-8-4-3-5-9-24)35(49)44-34-28-10-6-7-11-32(28)51-22-30(34)48/h3-13,18-19,25,27,29-30,34,47-48H,14-17,20-23H2,1-2H3,(H,43,50)(H,44,49)/t25-,27+,29+,30-,34+/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: 2569-72 (2003)


Article DOI: 10.1016/s0960-894x(03)00475-x
BindingDB Entry DOI: 10.7270/Q2PN93V7
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
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: 2569-72 (2003)


Article DOI: 10.1016/s0960-894x(03)00475-x
BindingDB Entry DOI: 10.7270/Q2PN93V7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease Mutant K-60C


(Human immunodeficiency virus type 1)
BDBM9154
PNG
((2S)-1-[(2S,4R)-2-hydroxy-4-{[(3S,4S)-3-hydroxy-3,...)
Show SMILES O[C@@H](C[C@@H](Cc1ccncc1)C(=O)N[C@@H]1[C@H](O)COc2ccccc12)CN1CCN(Cc2ccc(o2)-c2ccccc2)C[C@H]1C(=O)NCC(F)(F)F
Show InChI InChI=1S/C38H42F3N5O6/c39-38(40,41)24-43-37(50)31-22-45(21-29-10-11-33(52-29)26-6-2-1-3-7-26)16-17-46(31)20-28(47)19-27(18-25-12-14-42-15-13-25)36(49)44-35-30-8-4-5-9-34(30)51-23-32(35)48/h1-15,27-28,31-32,35,47-48H,16-24H2,(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: 3323-6 (2003)


Article DOI: 10.1016/s0960-894x(03)00680-2
BindingDB Entry DOI: 10.7270/Q2K072GN
More data for this
Ligand-Target Pair
HIV-1 Protease Mutant K-60C


(Human immunodeficiency virus type 1)
BDBM9145
PNG
((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(3S,4S)-3-h...)
Show SMILES O[C@@H](C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)COc2ccccc12)CN1CCN(Cc2ccc(o2)-c2ccccn2)C[C@H]1C(=O)NCC(F)(F)F
Show InChI InChI=1S/C38H42F3N5O6/c39-38(40,41)24-43-37(50)31-22-45(21-28-13-14-34(52-28)30-11-6-7-15-42-30)16-17-46(31)20-27(47)19-26(18-25-8-2-1-3-9-25)36(49)44-35-29-10-4-5-12-33(29)51-23-32(35)48/h1-15,26-27,31-32,35,47-48H,16-24H2,(H,43,50)(H,44,49)/t26-,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: 2569-72 (2003)


Article DOI: 10.1016/s0960-894x(03)00475-x
BindingDB Entry DOI: 10.7270/Q2PN93V7
More data for this
Ligand-Target Pair
HIV-1 Protease Mutant K-60C


(Human immunodeficiency virus type 1)
BDBM9144
PNG
((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(3S,4S)-3-h...)
Show SMILES O[C@@H](C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)COc2ccccc12)CN1CCN(Cc2ccc(o2)-c2cccnc2)C[C@H]1C(=O)NCC(F)(F)F
Show InChI InChI=1S/C38H42F3N5O6/c39-38(40,41)24-43-37(50)31-22-45(21-29-12-13-33(52-29)26-9-6-14-42-19-26)15-16-46(31)20-28(47)18-27(17-25-7-2-1-3-8-25)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: 2569-72 (2003)


Article DOI: 10.1016/s0960-894x(03)00475-x
BindingDB Entry DOI: 10.7270/Q2PN93V7
More data for this
Ligand-Target Pair
HIV-1 Protease Mutant K-60C


(Human immunodeficiency virus type 1)
BDBM9158
PNG
((2S)-4-(1-benzofuran-2-ylmethyl)-1-[(2S,4R)-2-hydr...)
Show SMILES O[C@@H](C[C@@H](Cc1ccncc1)C(=O)N[C@@H]1[C@H](O)COc2ccccc12)CN1CCN(Cc2cc3ccccc3o2)C[C@H]1C(=O)NCC(F)(F)F
Show InChI InChI=1S/C36H40F3N5O6/c37-36(38,39)22-41-35(48)29-20-43(19-27-17-24-5-1-3-7-31(24)50-27)13-14-44(29)18-26(45)16-25(15-23-9-11-40-12-10-23)34(47)42-33-28-6-2-4-8-32(28)49-21-30(33)46/h1-12,17,25-26,29-30,33,45-46H,13-16,18-22H2,(H,41,48)(H,42,47)/t25-,26+,29+,30-,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: 3323-6 (2003)


Article DOI: 10.1016/s0960-894x(03)00680-2
BindingDB Entry DOI: 10.7270/Q2K072GN
More data for this
Ligand-Target Pair
HIV-1 Protease Mutant K-60C


(Human immunodeficiency virus type 1)
BDBM9157
PNG
((2S)-4-(1-benzofuran-2-ylmethyl)-1-[(2S,4R)-2-hydr...)
Show SMILES O[C@@H](C[C@@H](Cc1cccnc1)C(=O)N[C@@H]1[C@H](O)COc2ccccc12)CN1CCN(Cc2cc3ccccc3o2)C[C@H]1C(=O)NCC(F)(F)F
Show InChI InChI=1S/C36H40F3N5O6/c37-36(38,39)22-41-35(48)29-20-43(19-27-16-24-7-1-3-9-31(24)50-27)12-13-44(29)18-26(45)15-25(14-23-6-5-11-40-17-23)34(47)42-33-28-8-2-4-10-32(28)49-21-30(33)46/h1-11,16-17,25-26,29-30,33,45-46H,12-15,18-22H2,(H,41,48)(H,42,47)/t25-,26+,29+,30-,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: 3323-6 (2003)


Article DOI: 10.1016/s0960-894x(03)00680-2
BindingDB Entry DOI: 10.7270/Q2K072GN
More data for this
Ligand-Target Pair
HIV-1 Protease Mutant K-60C


(Human immunodeficiency virus type 1)
BDBM9156
PNG
((2S)-1-[(2S,4R)-2-hydroxy-4-{[(3S,4S)-3-hydroxy-3,...)
Show SMILES O[C@@H](C[C@@H](Cc1ccncc1)C(=O)N[C@@H]1[C@H](O)COc2ccccc12)CN1CCN(Cc2cc3ccsc3s2)C[C@H]1C(=O)NCC(F)(F)F
Show InChI InChI=1S/C34H38F3N5O5S2/c35-34(36,37)20-39-32(46)27-18-41(17-25-15-22-7-12-48-33(22)49-25)10-11-42(27)16-24(43)14-23(13-21-5-8-38-9-6-21)31(45)40-30-26-3-1-2-4-29(26)47-19-28(30)44/h1-9,12,15,23-24,27-28,30,43-44H,10-11,13-14,16-20H2,(H,39,46)(H,40,45)/t23-,24+,27+,28-,30+/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: 3323-6 (2003)


Article DOI: 10.1016/s0960-894x(03)00680-2
BindingDB Entry DOI: 10.7270/Q2K072GN
More data for this
Ligand-Target Pair
HIV-1 Protease Mutant K-60C


(Human immunodeficiency virus type 1)
BDBM9155
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(Cc2cc3ccsc3s2)C[C@H]1C(=O)NCC(F)(F)F
Show InChI InChI=1S/C34H38F3N5O5S2/c35-34(36,37)20-39-32(46)27-18-41(17-25-14-22-7-11-48-33(22)49-25)9-10-42(27)16-24(43)13-23(12-21-4-3-8-38-15-21)31(45)40-30-26-5-1-2-6-29(26)47-19-28(30)44/h1-8,11,14-15,23-24,27-28,30,43-44H,9-10,12-13,16-20H2,(H,39,46)(H,40,45)/t23-,24+,27+,28-,30+/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: 3323-6 (2003)


Article DOI: 10.1016/s0960-894x(03)00680-2
BindingDB Entry DOI: 10.7270/Q2K072GN
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
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.bmcl.2003.08.049
BindingDB Entry DOI: 10.7270/Q2Z60M7Z
More data for this
Ligand-Target Pair
HIV-1 Protease Mutant K-60C


(Human immunodeficiency virus type 1)
BDBM9160
PNG
((2S)-4-[(7-chloro-1-benzofuran-2-yl)methyl]-1-[(2S...)
Show SMILES O[C@@H](C[C@@H](Cc1ccncc1)C(=O)N[C@@H]1[C@H](O)COc2ccccc12)CN1CCN(Cc2cc3cccc(Cl)c3o2)C[C@H]1C(=O)NCC(F)(F)F
Show InChI InChI=1S/C36H39ClF3N5O6/c37-28-6-3-4-23-16-26(51-33(23)28)18-44-12-13-45(29(19-44)35(49)42-21-36(38,39)40)17-25(46)15-24(14-22-8-10-41-11-9-22)34(48)43-32-27-5-1-2-7-31(27)50-20-30(32)47/h1-11,16,24-25,29-30,32,46-47H,12-15,17-21H2,(H,42,49)(H,43,48)/t24-,25+,29+,30-,32+/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: 3323-6 (2003)


Article DOI: 10.1016/s0960-894x(03)00680-2
BindingDB Entry DOI: 10.7270/Q2K072GN
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
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.bmcl.2003.08.049
BindingDB Entry DOI: 10.7270/Q2Z60M7Z
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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
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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n/an/a 0.0600n/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.bmcl.2003.08.049
BindingDB Entry DOI: 10.7270/Q2Z60M7Z
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Ligand-Target Pair