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Compile Data Set for Download or QSAR

Found 28 hits of ki for monomerid = 518   
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
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A]


(Human immunodeficiency virus type 1)
BDBM518
PNG
((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[...)
Show SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSc1ccccc1)NC(=O)c1cccc(O)c1C)[C@@H](C2)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1
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0.0100 -62.8n/an/an/an/an/a6.425



GlaxoSmithKline



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...


Bioorg Med Chem Lett 10: 1159-62 (2000)


Article DOI: 10.1016/s0960-894x(00)00163-3
BindingDB Entry DOI: 10.7270/Q2X63K5G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dimer of Gag-Pol polyprotein [501-599,A572V]


(Human immunodeficiency virus type 1)
BDBM518
PNG
((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[...)
Show SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSc1ccccc1)NC(=O)c1cccc(O)c1C)[C@@H](C2)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1
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0.220 -57.3n/an/an/an/an/a4.737



University of Florida College of Medicine



Assay Description
The inhibition constant, Ki was determined by monitoring the competitive inhibition of the hydrolysis of the chromogenic substrate.


Biochemistry 42: 15029-35 (2003)


Article DOI: 10.1021/bi035701y
BindingDB Entry DOI: 10.7270/Q2V122ZV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dimer of Gag-Pol polyprotein [489-587,Q496K]


(Human immunodeficiency virus type 1)
BDBM518
PNG
((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[...)
Show SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSc1ccccc1)NC(=O)c1cccc(O)c1C)[C@@H](C2)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1
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0.254 -54.8n/an/an/an/an/a5.025



The Johns Hopkins University



Assay Description
Protease activity was determined by following the increase in fluorescence with hydrolysis of the fluorogenic substrate Arg-Glu(EDANS)-Ser-Gln-Asn-Ty...


Biochemistry 42: 631-8 (2003)


Article DOI: 10.1021/bi027019u
BindingDB Entry DOI: 10.7270/Q2668BB6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 protease


(Human immunodeficiency virus)
BDBM518
PNG
((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[...)
Show SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSc1ccccc1)NC(=O)c1cccc(O)c1C)[C@@H](C2)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1
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0.530n/an/an/an/an/an/a5.5n/a



DuPont Merck Pharmaceutical Company



Assay Description
Protease inhibition fluorescence-based assay using cyclic ureas to inhibit HIV-protease.


Chem Biol 5: 597-608 (1998)


Article DOI: 10.1016/s1074-5521(98)90117-x
BindingDB Entry DOI: 10.7270/Q2R78CK2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dimer of Gag-Pol polyprotein [501-599,M537I,A572V]


(Human immunodeficiency virus type 1)
BDBM518
PNG
((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[...)
Show SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSc1ccccc1)NC(=O)c1cccc(O)c1C)[C@@H](C2)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1
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0.630 -54.6n/an/an/an/an/a4.737



University of Florida College of Medicine



Assay Description
The inhibition constant, Ki was determined by monitoring the competitive inhibition of the hydrolysis of the chromogenic substrate.


Biochemistry 42: 15029-35 (2003)


Article DOI: 10.1021/bi035701y
BindingDB Entry DOI: 10.7270/Q2V122ZV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dimer of Gag-Pol polyprotein [501-599,M537I]


(Human immunodeficiency virus type 1)
BDBM518
PNG
((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[...)
Show SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSc1ccccc1)NC(=O)c1cccc(O)c1C)[C@@H](C2)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1
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0.900 -53.7n/an/an/an/an/a4.737



University of Florida College of Medicine



Assay Description
The inhibition constant, Ki was determined by monitoring the competitive inhibition of the hydrolysis of the chromogenic substrate.


Biochemistry 42: 15029-35 (2003)


Article DOI: 10.1021/bi035701y
BindingDB Entry DOI: 10.7270/Q2V122ZV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dimer of Gag-Pol polyprotein [501-599]


(Human immunodeficiency virus type 1)
BDBM518
PNG
((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[...)
Show SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSc1ccccc1)NC(=O)c1cccc(O)c1C)[C@@H](C2)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1
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1.20 -53.0n/an/an/an/an/a4.737



University of Florida College of Medicine



Assay Description
The inhibition constant, Ki was determined by monitoring the competitive inhibition of the hydrolysis of the chromogenic substrate.


Biochemistry 42: 15029-35 (2003)


Article DOI: 10.1021/bi035701y
BindingDB Entry DOI: 10.7270/Q2V122ZV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dimer of Gag-Pol polyprotein [501-599,V583F]


(Human immunodeficiency virus type 1)
BDBM518
PNG
((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[...)
Show SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSc1ccccc1)NC(=O)c1cccc(O)c1C)[C@@H](C2)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1
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1.20 -53.0n/an/an/an/an/a4.737



Johnson & Johnson Pharmaceutical



Assay Description
The inhibition constants Ki were determined by monitoring the inhibition of hydrolysis of the chromogenic substrate using a Hewlett-Packard 8452A spe...


Biochemistry 45: 5468-77 (2006)


Article DOI: 10.1021/bi051886s
BindingDB Entry DOI: 10.7270/Q2QF8R33
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dimer of Gag-Pol polyprotein [501-599]


(Human immunodeficiency virus type 1)
BDBM518
PNG
((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[...)
Show SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSc1ccccc1)NC(=O)c1cccc(O)c1C)[C@@H](C2)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1
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1.20 -53.0n/an/an/an/an/a4.737



Johnson & Johnson Pharmaceutical



Assay Description
The inhibition constants Ki were determined by monitoring the inhibition of hydrolysis of the chromogenic substrate using a Hewlett-Packard 8452A spe...


Biochemistry 45: 5468-77 (2006)


Article DOI: 10.1021/bi051886s
BindingDB Entry DOI: 10.7270/Q2QF8R33
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM518
PNG
((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[...)
Show SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSc1ccccc1)NC(=O)c1cccc(O)c1C)[C@@H](C2)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1
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1.20 -53.0n/an/an/an/an/a4.737



University of Florida College of Medicine



Assay Description
The inhibition constants Ki were determined by monitoring the inhibition of hydrolysis of the chromogenic substrate using a Hewlett-Packard 8452A spe...


Biochemistry 43: 12141-51 (2004)


Article DOI: 10.1021/bi049459m
BindingDB Entry DOI: 10.7270/Q2V69GTD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dimer of Gag-Pol polyprotein [489-587,Q496K,I573V]


(Human immunodeficiency virus type 1)
BDBM518
PNG
((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[...)
Show SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSc1ccccc1)NC(=O)c1cccc(O)c1C)[C@@H](C2)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1
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1.90 -49.8n/an/an/an/an/a5.025



The Johns Hopkins University



Assay Description
Protease activity was determined by following the increase in fluorescence with hydrolysis of the fluorogenic substrate Arg-Glu(EDANS)-Ser-Gln-Asn-Ty...


Biochemistry 42: 631-8 (2003)


Article DOI: 10.1021/bi027019u
BindingDB Entry DOI: 10.7270/Q2668BB6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dimer of Gag-Pol polyprotein [482-580,I502K,I528M,T553A]


(Human immunodeficiency virus type 1)
BDBM518
PNG
((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[...)
Show SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSc1ccccc1)NC(=O)c1cccc(O)c1C)[C@@H](C2)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1
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2 -51.6n/an/an/an/an/a4.737



Johnson & Johnson Pharmaceutical



Assay Description
The inhibition constants Ki were determined by monitoring the inhibition of hydrolysis of the chromogenic substrate using a Hewlett-Packard 8452A spe...


Biochemistry 45: 5468-77 (2006)


Article DOI: 10.1021/bi051886s
BindingDB Entry DOI: 10.7270/Q2QF8R33
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dimer of Gag-Pol polyprotein [482-580,I502K,I528M,T553A,V564F]


(Human immunodeficiency virus type 1)
BDBM518
PNG
((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[...)
Show SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSc1ccccc1)NC(=O)c1cccc(O)c1C)[C@@H](C2)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1
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3.70n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical



Assay Description
The inhibition constants Ki were determined by monitoring the inhibition of hydrolysis of the chromogenic substrate using a Hewlett-Packard 8452A spe...


Biochemistry 45: 5468-77 (2006)


Article DOI: 10.1021/bi051886s
BindingDB Entry DOI: 10.7270/Q2QF8R33
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dimer of Gag-Pol polyprotein [501-599,D531N,M537I]


(Human immunodeficiency virus type 1)
BDBM518
PNG
((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[...)
Show SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSc1ccccc1)NC(=O)c1cccc(O)c1C)[C@@H](C2)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1
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6 -48.8n/an/an/an/an/a4.737



University of Florida College of Medicine



Assay Description
The inhibition constant, Ki was determined by monitoring the competitive inhibition of the hydrolysis of the chromogenic substrate.


Biochemistry 42: 15029-35 (2003)


Article DOI: 10.1021/bi035701y
BindingDB Entry DOI: 10.7270/Q2V122ZV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dimer of Gag-Pol polyprotein [501-599,D531N,A572V]


(Human immunodeficiency virus type 1)
BDBM518
PNG
((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[...)
Show SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSc1ccccc1)NC(=O)c1cccc(O)c1C)[C@@H](C2)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1
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6.10 -48.8n/an/an/an/an/a4.737



University of Florida College of Medicine



Assay Description
The inhibition constant, Ki was determined by monitoring the competitive inhibition of the hydrolysis of the chromogenic substrate.


Biochemistry 42: 15029-35 (2003)


Article DOI: 10.1021/bi035701y
BindingDB Entry DOI: 10.7270/Q2V122ZV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A,D531N]


(Human immunodeficiency virus type 1)
BDBM518
PNG
((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[...)
Show SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSc1ccccc1)NC(=O)c1cccc(O)c1C)[C@@H](C2)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1
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6.80 -48.5n/an/an/an/an/a4.737



University of Florida College of Medicine



Assay Description
The inhibition constant, Ki was determined by monitoring the competitive inhibition of the hydrolysis of the chromogenic substrate.


Biochemistry 42: 15029-35 (2003)


Article DOI: 10.1021/bi035701y
BindingDB Entry DOI: 10.7270/Q2V122ZV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dimer of Gag-Pol polyprotein [489-587,K509R,V521I,L522F,M525I,L552P,A560V,V571A,L579M]


(Human immunodeficiency virus type 1)
BDBM518
PNG
((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[...)
Show SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSc1ccccc1)NC(=O)c1cccc(O)c1C)[C@@H](C2)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1
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17 -46.1n/an/an/an/an/a4.737



University of Florida College of Medicine



Assay Description
The inhibition constants Ki were determined by monitoring the inhibition of hydrolysis of the chromogenic substrate using a Hewlett-Packard 8452A spe...


Biochemistry 43: 12141-51 (2004)


Article DOI: 10.1021/bi049459m
BindingDB Entry DOI: 10.7270/Q2V69GTD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dimer of Gag-Pol polyprotein [490-588,L523I,E525D,M526I,I544V,L553H,H559K,L579M]


(Human immunodeficiency virus type 1)
BDBM518
PNG
((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[...)
Show SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSc1ccccc1)NC(=O)c1cccc(O)c1C)[C@@H](C2)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1
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17n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical



Assay Description
The inhibition constants Ki were determined by monitoring the inhibition of hydrolysis of the chromogenic substrate using a Hewlett-Packard 8452A spe...


Biochemistry 45: 5468-77 (2006)


Article DOI: 10.1021/bi051886s
BindingDB Entry DOI: 10.7270/Q2QF8R33
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dimer of Gag-Pol polyprotein [489-587,K509R,V521I,L522F,M525I,I543V,L552P,A560V,V571A,L579M]


(Human immunodeficiency virus type 1)
BDBM518
PNG
((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[...)
Show SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSc1ccccc1)NC(=O)c1cccc(O)c1C)[C@@H](C2)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1
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23 -45.4n/an/an/an/an/a4.737



University of Florida College of Medicine



Assay Description
The inhibition constants Ki were determined by monitoring the inhibition of hydrolysis of the chromogenic substrate using a Hewlett-Packard 8452A spe...


Biochemistry 43: 12141-51 (2004)


Article DOI: 10.1021/bi049459m
BindingDB Entry DOI: 10.7270/Q2V69GTD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dimer of Gag-Pol polyprotein [489-587,K509R,V521I,L522F,M525I,L552P,A560V,V571A,I573V,L579M]


(Human immunodeficiency virus type 1)
BDBM518
PNG
((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[...)
Show SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSc1ccccc1)NC(=O)c1cccc(O)c1C)[C@@H](C2)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1
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24n/an/an/an/an/an/an/an/a



University of Florida College of Medicine



Assay Description
The inhibition constants Ki were determined by monitoring the inhibition of hydrolysis of the chromogenic substrate using a Hewlett-Packard 8452A spe...


Biochemistry 43: 12141-51 (2004)


Article DOI: 10.1021/bi049459m
BindingDB Entry DOI: 10.7270/Q2V69GTD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dimer of Gag-Pol polyprotein [501-599,D531N,M537I,A572V]


(Human immunodeficiency virus type 1)
BDBM518
PNG
((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[...)
Show SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSc1ccccc1)NC(=O)c1cccc(O)c1C)[C@@H](C2)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1
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26 -45.0n/an/an/an/an/a4.737



University of Florida College of Medicine



Assay Description
The inhibition constant, Ki was determined by monitoring the competitive inhibition of the hydrolysis of the chromogenic substrate.


Biochemistry 42: 15029-35 (2003)


Article DOI: 10.1021/bi035701y
BindingDB Entry DOI: 10.7270/Q2V122ZV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dimer of Gag-Pol polyprotein [489-587,K509R,V521I,L522F,M525I,M535I,L552P,A560V,V571A,I573V,L579M]


(Human immunodeficiency virus type 1)
BDBM518
PNG
((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[...)
Show SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSc1ccccc1)NC(=O)c1cccc(O)c1C)[C@@H](C2)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1
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52n/an/an/an/an/an/an/an/a



University of Florida College of Medicine



Assay Description
The inhibition constants Ki were determined by monitoring the inhibition of hydrolysis of the chromogenic substrate using a Hewlett-Packard 8452A spe...


Biochemistry 43: 12141-51 (2004)


Article DOI: 10.1021/bi049459m
BindingDB Entry DOI: 10.7270/Q2V69GTD
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587,K509R,V521I,L522F,M525I,M535I,L552P,A560V,V571A,L579M]


(Human immunodeficiency virus type 1)
BDBM518
PNG
((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[...)
Show SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSc1ccccc1)NC(=O)c1cccc(O)c1C)[C@@H](C2)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1
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116 -41.2n/an/an/an/an/a4.737



University of Florida College of Medicine



Assay Description
The inhibition constants Ki were determined by monitoring the inhibition of hydrolysis of the chromogenic substrate using a Hewlett-Packard 8452A spe...


Biochemistry 43: 12141-51 (2004)


Article DOI: 10.1021/bi049459m
BindingDB Entry DOI: 10.7270/Q2V69GTD
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [490-588,L523I,E525D,M526I,I544V,L553H,H559K,V572F,L579M]


(Human immunodeficiency virus type 1)
BDBM518
PNG
((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[...)
Show SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSc1ccccc1)NC(=O)c1cccc(O)c1C)[C@@H](C2)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1
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146n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical



Assay Description
The inhibition constants Ki were determined by monitoring the inhibition of hydrolysis of the chromogenic substrate using a Hewlett-Packard 8452A spe...


Biochemistry 45: 5468-77 (2006)


Article DOI: 10.1021/bi051886s
BindingDB Entry DOI: 10.7270/Q2QF8R33
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dimer of Gag-Pol polyprotein [489-587,Q496K,L499I,M525I,S526D,M535I,R546K,L552P,A560V,G562S,L579M,I582L]


(Human immunodeficiency virus type 1)
BDBM518
PNG
((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[...)
Show SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSc1ccccc1)NC(=O)c1cccc(O)c1C)[C@@H](C2)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1
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445 -36.3n/an/an/an/an/a5.025



The Johns Hopkins University



Assay Description
Protease activity was determined by following the increase in fluorescence with hydrolysis of the fluorogenic substrate Arg-Glu(EDANS)-Ser-Gln-Asn-Ty...


Biochemistry 42: 631-8 (2003)


Article DOI: 10.1021/bi027019u
BindingDB Entry DOI: 10.7270/Q2668BB6
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587,K509R,V521I,L522F,M525I,M535I,I543V,L552P,A560V,V571A,I573V,L579M]


(Human immunodeficiency virus type 1)
BDBM518
PNG
((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[...)
Show SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSc1ccccc1)NC(=O)c1cccc(O)c1C)[C@@H](C2)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1
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563n/an/an/an/an/an/an/an/a



University of Florida College of Medicine



Assay Description
The inhibition constants Ki were determined by monitoring the inhibition of hydrolysis of the chromogenic substrate using a Hewlett-Packard 8452A spe...


Biochemistry 43: 12141-51 (2004)


Article DOI: 10.1021/bi049459m
BindingDB Entry DOI: 10.7270/Q2V69GTD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dimer of Gag-Pol polyprotein [489-587,Q496K,L499I,M525I,S526D,M535I,R546K,L552P,A560V,G562S,I573V,L579M,I582L]


(Human immunodeficiency virus type 1)
BDBM518
PNG
((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[...)
Show SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSc1ccccc1)NC(=O)c1cccc(O)c1C)[C@@H](C2)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1
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722 -35.1n/an/an/an/an/a5.025



The Johns Hopkins University



Assay Description
Protease activity was determined by following the increase in fluorescence with hydrolysis of the fluorogenic substrate Arg-Glu(EDANS)-Ser-Gln-Asn-Ty...


Biochemistry 42: 631-8 (2003)


Article DOI: 10.1021/bi027019u
BindingDB Entry DOI: 10.7270/Q2668BB6
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587,K509R,V521I,L522F,M525I,I543V,L552P,A560V,V571A,I573V,L579M]


(Human immunodeficiency virus type 1)
BDBM518
PNG
((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[...)
Show SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSc1ccccc1)NC(=O)c1cccc(O)c1C)[C@@H](C2)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1
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1.26E+3n/an/an/an/an/an/an/an/a



University of Florida College of Medicine



Assay Description
The inhibition constants Ki were determined by monitoring the inhibition of hydrolysis of the chromogenic substrate using a Hewlett-Packard 8452A spe...


Biochemistry 43: 12141-51 (2004)


Article DOI: 10.1021/bi049459m
BindingDB Entry DOI: 10.7270/Q2V69GTD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)