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Compile Data Set for Download or QSAR

Found 50 hits of ec50 for UniProtKB: P03367   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/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)		BDBM9236
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C28H38N2O8S/c1-19(2)16-30(39(33,34)22-11-9-21(35-3)10-12-22)17-25(31)24(15-20-7-5-4-6-8-20)29-28(32)38-26-18-37-27-23(26)13-14-36-27/h4-12,19,23-27,31H,13-18H2,1-3H3,(H,29,32)/t23-,24-,25+,26-,27+/m0/s1
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 0.0140 -14.8n/an/a 1.20n/an/a6.425



Purdue University



Assay Description
The Ki values were determined by substrate cleavage assay using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2. A standar...

J Med Chem 52: 7689-705 (2009)


Article DOI: 10.1021/jm900695w
BindingDB Entry DOI: 10.7270/Q2G44NN7
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A]


(Human immunodeficiency virus type 1)		BDBM8125
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1
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 0.0160 -14.7n/an/a 1.60n/an/a6.425



Purdue University



Assay Description
The Ki values were determined by substrate cleavage assay using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2. A standar...

J Med Chem 52: 7689-705 (2009)


Article DOI: 10.1021/jm900695w
BindingDB Entry DOI: 10.7270/Q2G44NN7
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A]


(Human immunodeficiency virus type 1)		BDBM35968
PNG
(cyclic compound, 14c | cyclic compound, 14c-Z)
Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCCC\C=C/CCOc2cc(OC)ccc2S1(=O)=O |r,c:34|
Show InChI InChI=1S/C32H42N2O9S/c1-39-24-13-14-30-28(20-24)40-17-10-5-3-2-4-9-16-34(44(30,37)38)21-27(35)26(19-23-11-7-6-8-12-23)33-32(36)43-29-22-42-31-25(29)15-18-41-31/h3,5-8,11-14,20,25-27,29,31,35H,2,4,9-10,15-19,21-22H2,1H3,(H,33,36)/b5-3-/t25-,26-,27+,29-,31+/m0/s1
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 0.0450 -14.1n/an/a 2n/an/a6.425



Purdue University



Assay Description
The Ki values were determined by substrate cleavage assay using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2. A standar...

J Med Chem 52: 7689-705 (2009)


Article DOI: 10.1021/jm900695w
BindingDB Entry DOI: 10.7270/Q2G44NN7
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A]


(Human immunodeficiency virus type 1)		BDBM35981
PNG
(cyclic compound, 14b-Z)
Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCCC\C=C/CCCOc2cc(OC)ccc2S1(=O)=O |r,c:34|
Show InChI InChI=1S/C33H44N2O9S/c1-40-25-14-15-31-29(21-25)41-18-11-6-4-2-3-5-10-17-35(45(31,38)39)22-28(36)27(20-24-12-8-7-9-13-24)34-33(37)44-30-23-43-32-26(30)16-19-42-32/h2,4,7-9,12-15,21,26-28,30,32,36H,3,5-6,10-11,16-20,22-23H2,1H3,(H,34,37)/b4-2-/t26-,27-,28+,30-,32+/m0/s1
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 0.900 -12.3n/an/a 2.90n/an/a6.425



Purdue University



Assay Description
The Ki values were determined by substrate cleavage assay using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2. A standar...

J Med Chem 52: 7689-705 (2009)


Article DOI: 10.1021/jm900695w
BindingDB Entry DOI: 10.7270/Q2G44NN7
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A]


(Human immunodeficiency virus type 1)		BDBM35966
PNG
(E/Z ratio 1:4 | cyclic compound, 14b)
Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCC\C=C/CCCCOc2cc(OC)ccc2S1(=O)=O |r,c:33|
Show InChI InChI=1S/C33H44N2O9S/c1-40-25-14-15-31-29(21-25)41-18-11-6-4-2-3-5-10-17-35(45(31,38)39)22-28(36)27(20-24-12-8-7-9-13-24)34-33(37)44-30-23-43-32-26(30)16-19-42-32/h2-3,7-9,12-15,21,26-28,30,32,36H,4-6,10-11,16-20,22-23H2,1H3,(H,34,37)/b3-2-/t26-,27-,28+,30-,32+/m0/s1
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 0.0820 -13.8n/an/a 4n/an/a6.425



Purdue University



Assay Description
The Ki values were determined by substrate cleavage assay using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2. A standar...

J Med Chem 52: 7689-705 (2009)


Article DOI: 10.1021/jm900695w
BindingDB Entry DOI: 10.7270/Q2G44NN7
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A]


(Human immunodeficiency virus type 1)		BDBM35968
PNG
(cyclic compound, 14c | cyclic compound, 14c-Z)
Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCCC\C=C/CCOc2cc(OC)ccc2S1(=O)=O |r,c:34|
Show InChI InChI=1S/C32H42N2O9S/c1-39-24-13-14-30-28(20-24)40-17-10-5-3-2-4-9-16-34(44(30,37)38)21-27(35)26(19-23-11-7-6-8-12-23)33-32(36)43-29-22-42-31-25(29)15-18-41-31/h3,5-8,11-14,20,25-27,29,31,35H,2,4,9-10,15-19,21-22H2,1H3,(H,33,36)/b5-3-/t25-,26-,27+,29-,31+/m0/s1
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 0.0120 -14.9n/an/a 4.60n/an/a6.425



Purdue University



Assay Description
The Ki values were determined by substrate cleavage assay using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2. A standar...

J Med Chem 52: 7689-705 (2009)


Article DOI: 10.1021/jm900695w
BindingDB Entry DOI: 10.7270/Q2G44NN7
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A]


(Human immunodeficiency virus type 1)		BDBM35975
PNG
(cyclic compound, 15g)
Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCCCCOc2cc(OC)ccc2S1(=O)=O |r|
Show InChI InChI=1S/C29H38N2O9S/c1-36-21-10-11-27-25(17-21)37-14-7-3-6-13-31(41(27,34)35)18-24(32)23(16-20-8-4-2-5-9-20)30-29(33)40-26-19-39-28-22(26)12-15-38-28/h2,4-5,8-11,17,22-24,26,28,32H,3,6-7,12-16,18-19H2,1H3,(H,30,33)/t22-,23-,24+,26-,28+/m0/s1
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 0.0900 -13.7n/an/a 5.5n/an/a6.425



Purdue University



Assay Description
The Ki values were determined by substrate cleavage assay using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2. A standar...

J Med Chem 52: 7689-705 (2009)


Article DOI: 10.1021/jm900695w
BindingDB Entry DOI: 10.7270/Q2G44NN7
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A]


(Human immunodeficiency virus type 1)		BDBM35991
PNG
(cyclic compound, 21b)
Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@]([H])(C)CC\C=C\CCCOc2cc(OC)ccc2S1(=O)=O |r,t:36|
Show InChI InChI=1S/C34H46N2O9S/c1-24-11-7-4-3-5-10-17-42-30-20-26(41-2)14-15-32(30)46(39,40)36(21-24)22-29(37)28(19-25-12-8-6-9-13-25)35-34(38)45-31-23-44-33-27(31)16-18-43-33/h3-4,6,8-9,12-15,20,24,27-29,31,33,37H,5,7,10-11,16-19,21-23H2,1-2H3,(H,35,38)/b4-3+/t24-,27+,28+,29-,31+,33-/m1/s1
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 2.80n/an/an/a 6.30n/an/an/an/a



Purdue University



Assay Description
The Ki values were determined by substrate cleavage assay using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2. A standar...

J Med Chem 52: 7689-705 (2009)


Article DOI: 10.1021/jm900695w
BindingDB Entry DOI: 10.7270/Q2G44NN7
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A]


(Human immunodeficiency virus type 1)		BDBM35980
PNG
(cyclic compound, 14b-E)
Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCCC\C=C\CCCOc2cc(OC)ccc2S1(=O)=O |r,t:34|
Show InChI InChI=1S/C33H44N2O9S/c1-40-25-14-15-31-29(21-25)41-18-11-6-4-2-3-5-10-17-35(45(31,38)39)22-28(36)27(20-24-12-8-7-9-13-24)34-33(37)44-30-23-43-32-26(30)16-19-42-32/h2,4,7-9,12-15,21,26-28,30,32,36H,3,5-6,10-11,16-20,22-23H2,1H3,(H,34,37)/b4-2+/t26-,27-,28+,30-,32+/m0/s1
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 0.180 -13.3n/an/a 6.60n/an/a6.425



Purdue University



Assay Description
The Ki values were determined by substrate cleavage assay using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2. A standar...

J Med Chem 52: 7689-705 (2009)


Article DOI: 10.1021/jm900695w
BindingDB Entry DOI: 10.7270/Q2G44NN7
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A]


(Human immunodeficiency virus type 1)		BDBM35982
PNG
(cyclic compound, 14c-E)
Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCCC\C=C\CCOc2cc(OC)ccc2S1(=O)=O |r,t:34|
Show InChI InChI=1S/C32H42N2O9S/c1-39-24-13-14-30-28(20-24)40-17-10-5-3-2-4-9-16-34(44(30,37)38)21-27(35)26(19-23-11-7-6-8-12-23)33-32(36)43-29-22-42-31-25(29)15-18-41-31/h3,5-8,11-14,20,25-27,29,31,35H,2,4,9-10,15-19,21-22H2,1H3,(H,33,36)/b5-3+/t25-,26-,27+,29-,31+/m0/s1
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 0.0600 -13.9n/an/a 7n/an/a6.425



Purdue University



Assay Description
The Ki values were determined by substrate cleavage assay using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2. A standar...

J Med Chem 52: 7689-705 (2009)


Article DOI: 10.1021/jm900695w
BindingDB Entry DOI: 10.7270/Q2G44NN7
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 (HIV-1))		BDBM434878
PNG
(((1aR,2S,5R,5aS,6S,8aS,9R,10aR)-6-(((4-chloropheny...)
Show SMILES C[C@@H]1C[C@@H]2[C@H]([C@@H]3C=C(COC(C)=O)[C@@H](O)[C@]4(O)[C@@H](OC(=O)N(C)c5ccc(Cl)cc5)C(C)=C[C@@]14C3=O)C2(C)C |r,c:32,t:6|
Show InChI InChI=1S/C30H36ClNO7/c1-15-13-29-16(2)11-22-23(28(22,4)5)21(25(29)35)12-18(14-38-17(3)33)24(34)30(29,37)26(15)39-27(36)32(6)20-9-7-19(31)8-10-20/h7-10,12-13,16,21-24,26,34,37H,11,14H2,1-6H3/t16-,21+,22-,23?,24-,26+,29+,30+/m1/s1
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US Patent
n/an/an/an/a 7n/an/an/an/a



GlaxoSmithKline Intellectual Property Development Limited

US Patent


Assay Description
For the Jurkat HIV Latency assay, compounds are dissolved and titrated in DMSO and diluted 100-fold in assay medium (RPMI-1640 containing 10% fetal b...

US Patent US10583140 (2020)


BindingDB Entry DOI: 10.7270/Q2VT1VH3
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A]


(Human immunodeficiency virus type 1)		BDBM35994
PNG
(cyclic compound, 20c)
Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@@]([H])(C)CC\C=C/CCCOc2cc(OC)ccc2S1(=O)=O |r,c:36|
Show InChI InChI=1S/C34H46N2O9S/c1-24-11-7-4-3-5-10-17-42-30-20-26(41-2)14-15-32(30)46(39,40)36(21-24)22-29(37)28(19-25-12-8-6-9-13-25)35-34(38)45-31-23-44-33-27(31)16-18-43-33/h3-4,6,8-9,12-15,20,24,27-29,31,33,37H,5,7,10-11,16-19,21-23H2,1-2H3,(H,35,38)/b4-3-/t24-,27-,28-,29+,31-,33+/m0/s1
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 0.310n/an/an/a 9n/an/an/an/a



Purdue University



Assay Description
The Ki values were determined by substrate cleavage assay using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2. A standar...

J Med Chem 52: 7689-705 (2009)


Article DOI: 10.1021/jm900695w
BindingDB Entry DOI: 10.7270/Q2G44NN7
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A]


(Human immunodeficiency virus type 1)		BDBM35984
PNG
(cyclic compound, 15d)
Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCCCCCCOc2cc(OC)ccc2S1(=O)=O |r|
Show InChI InChI=1S/C31H42N2O9S/c1-38-23-12-13-29-27(19-23)39-16-9-4-2-3-8-15-33(43(29,36)37)20-26(34)25(18-22-10-6-5-7-11-22)32-31(35)42-28-21-41-30-24(28)14-17-40-30/h5-7,10-13,19,24-26,28,30,34H,2-4,8-9,14-18,20-21H2,1H3,(H,32,35)/t24-,25-,26+,28-,30+/m0/s1
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 0.0170n/an/an/a 14n/an/an/an/a



Purdue University



Assay Description
The Ki values were determined by substrate cleavage assay using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2. A standar...

J Med Chem 52: 7689-705 (2009)


Article DOI: 10.1021/jm900695w
BindingDB Entry DOI: 10.7270/Q2G44NN7
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A]


(Human immunodeficiency virus type 1)		BDBM35970
PNG
(cyclic compound, 14d)
Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCCC\C=C/COc2cc(OC)ccc2S1(=O)=O |r,c:34|
Show InChI InChI=1S/C31H40N2O9S/c1-38-23-12-13-29-27(19-23)39-16-9-4-2-3-8-15-33(43(29,36)37)20-26(34)25(18-22-10-6-5-7-11-22)32-31(35)42-28-21-41-30-24(28)14-17-40-30/h4-7,9-13,19,24-26,28,30,34H,2-3,8,14-18,20-21H2,1H3,(H,32,35)/b9-4-/t24-,25-,26+,28-,30+/m0/s1
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 0.0580 -14.0n/an/a 14n/an/a6.425



Purdue University



Assay Description
The Ki values were determined by substrate cleavage assay using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2. A standar...

J Med Chem 52: 7689-705 (2009)


Article DOI: 10.1021/jm900695w
BindingDB Entry DOI: 10.7270/Q2G44NN7
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A]


(Human immunodeficiency virus type 1)		BDBM35974
PNG
(cyclic compound, 14g)
Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C\C=C/CCOc2cc(OC)ccc2S1(=O)=O |r,c:31|
Show InChI InChI=1S/C29H36N2O9S/c1-36-21-10-11-27-25(17-21)37-14-7-3-6-13-31(41(27,34)35)18-24(32)23(16-20-8-4-2-5-9-20)30-29(33)40-26-19-39-28-22(26)12-15-38-28/h2-6,8-11,17,22-24,26,28,32H,7,12-16,18-19H2,1H3,(H,30,33)/b6-3-/t22-,23-,24+,26-,28+/m0/s1
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 0.0510 -14.0n/an/a 15n/an/a6.425



Purdue University



Assay Description
The Ki values were determined by substrate cleavage assay using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2. A standar...

J Med Chem 52: 7689-705 (2009)


Article DOI: 10.1021/jm900695w
BindingDB Entry DOI: 10.7270/Q2G44NN7
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A]


(Human immunodeficiency virus type 1)		BDBM35972
PNG
(cyclic compound, 14f)
Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C\C=C/CCCOc2cc(OC)ccc2S1(=O)=O |r,c:31|
Show InChI InChI=1S/C30H38N2O9S/c1-37-22-11-12-28-26(18-22)38-15-8-3-2-7-14-32(42(28,35)36)19-25(33)24(17-21-9-5-4-6-10-21)31-30(34)41-27-20-40-29-23(27)13-16-39-29/h2,4-7,9-12,18,23-25,27,29,33H,3,8,13-17,19-20H2,1H3,(H,31,34)/b7-2-/t23-,24-,25+,27-,29+/m0/s1
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 0.0770 -13.8n/an/a 20n/an/a6.425



Purdue University



Assay Description
The Ki values were determined by substrate cleavage assay using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2. A standar...

J Med Chem 52: 7689-705 (2009)


Article DOI: 10.1021/jm900695w
BindingDB Entry DOI: 10.7270/Q2G44NN7
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A]


(Human immunodeficiency virus type 1)		BDBM35969
PNG
(cyclic compound, 15c)
Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCCCCCCCOc2cc(OC)ccc2S1(=O)=O |r|
Show InChI InChI=1S/C32H44N2O9S/c1-39-24-13-14-30-28(20-24)40-17-10-5-3-2-4-9-16-34(44(30,37)38)21-27(35)26(19-23-11-7-6-8-12-23)33-32(36)43-29-22-42-31-25(29)15-18-41-31/h6-8,11-14,20,25-27,29,31,35H,2-5,9-10,15-19,21-22H2,1H3,(H,33,36)/t25-,26-,27+,29-,31+/m0/s1
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 0.470 -12.7n/an/a 22n/an/a6.425



Purdue University



Assay Description
The Ki values were determined by substrate cleavage assay using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2. A standar...

J Med Chem 52: 7689-705 (2009)


Article DOI: 10.1021/jm900695w
BindingDB Entry DOI: 10.7270/Q2G44NN7
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 (HIV-1))		BDBM434941
PNG
(((1aR,2S,5R,5aS,6S,8aS,9R,10aR)-6-(((4-chloropheny...)
Show SMILES C[C@@H]1C[C@@H]2[C@H]([C@@H]3C=C(COC(=O)c4ccccc4)[C@@H](O)[C@]4(O)[C@@H](OC(=O)N(C)c5ccc(Cl)cc5)C(C)=C[C@@]14C3=O)C2(C)C |r,c:38,t:6|
Show InChI InChI=1S/C35H38ClNO7/c1-19-17-34-20(2)15-26-27(33(26,3)4)25(29(34)39)16-22(18-43-31(40)21-9-7-6-8-10-21)28(38)35(34,42)30(19)44-32(41)37(5)24-13-11-23(36)12-14-24/h6-14,16-17,20,25-28,30,38,42H,15,18H2,1-5H3/t20-,25+,26-,27?,28-,30+,34+,35+/m1/s1
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US Patent
n/an/an/an/a 22n/an/an/an/a



GlaxoSmithKline Intellectual Property Development Limited

US Patent


Assay Description
For the Jurkat HIV Latency assay, compounds are dissolved and titrated in DMSO and diluted 100-fold in assay medium (RPMI-1640 containing 10% fetal b...

US Patent US10583140 (2020)


BindingDB Entry DOI: 10.7270/Q2VT1VH3
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A]


(Human immunodeficiency virus type 1)		BDBM35971
PNG
(cyclic compound, 14e)
Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C\C=C/CCCCOc2cc(OC)ccc2S1(=O)=O |r,c:31|
Show InChI InChI=1S/C31H40N2O9S/c1-38-23-12-13-29-27(19-23)39-16-9-4-2-3-8-15-33(43(29,36)37)20-26(34)25(18-22-10-6-5-7-11-22)32-31(35)42-28-21-41-30-24(28)14-17-40-30/h3,5-8,10-13,19,24-26,28,30,34H,2,4,9,14-18,20-21H2,1H3,(H,32,35)/b8-3-/t24-,25-,26+,28-,30+/m0/s1
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 0.0800 -13.8n/an/a 23n/an/a6.425



Purdue University



Assay Description
The Ki values were determined by substrate cleavage assay using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2. A standar...

J Med Chem 52: 7689-705 (2009)


Article DOI: 10.1021/jm900695w
BindingDB Entry DOI: 10.7270/Q2G44NN7
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A]


(Human immunodeficiency virus type 1)		BDBM35967
PNG
(cyclic compound, 15b)
Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCCCCCCCCOc2cc(OC)ccc2S1(=O)=O |r|
Show InChI InChI=1S/C33H46N2O9S/c1-40-25-14-15-31-29(21-25)41-18-11-6-4-2-3-5-10-17-35(45(31,38)39)22-28(36)27(20-24-12-8-7-9-13-24)34-33(37)44-30-23-43-32-26(30)16-19-42-32/h7-9,12-15,21,26-28,30,32,36H,2-6,10-11,16-20,22-23H2,1H3,(H,34,37)/t26-,27-,28+,30-,32+/m0/s1
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 0.670 -12.5n/an/a 49n/an/a6.425



Purdue University



Assay Description
The Ki values were determined by substrate cleavage assay using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2. A standar...

J Med Chem 52: 7689-705 (2009)


Article DOI: 10.1021/jm900695w
BindingDB Entry DOI: 10.7270/Q2G44NN7
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A]


(Human immunodeficiency virus type 1)		BDBM35995
PNG
(cyclic compound, 21c)
Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@@]([H])(C)CC\C=C\CCCOc2cc(OC)ccc2S1(=O)=O |r,t:36|
Show InChI InChI=1S/C34H46N2O9S/c1-24-11-7-4-3-5-10-17-42-30-20-26(41-2)14-15-32(30)46(39,40)36(21-24)22-29(37)28(19-25-12-8-6-9-13-25)35-34(38)45-31-23-44-33-27(31)16-18-43-33/h3-4,6,8-9,12-15,20,24,27-29,31,33,37H,5,7,10-11,16-19,21-23H2,1-2H3,(H,35,38)/b4-3+/t24-,27-,28-,29+,31-,33+/m0/s1
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 0.150n/an/an/a 52n/an/an/an/a



Purdue University



Assay Description
The Ki values were determined by substrate cleavage assay using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2. A standar...

J Med Chem 52: 7689-705 (2009)


Article DOI: 10.1021/jm900695w
BindingDB Entry DOI: 10.7270/Q2G44NN7
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A]


(Human immunodeficiency virus type 1)		BDBM35977
PNG
(cyclic compound, 15h)
Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCCCOc2cc(OC)ccc2S1(=O)=O |r|
Show InChI InChI=1S/C28H36N2O9S/c1-35-20-9-10-26-24(16-20)36-13-6-5-12-30(40(26,33)34)17-23(31)22(15-19-7-3-2-4-8-19)29-28(32)39-25-18-38-27-21(25)11-14-37-27/h2-4,7-10,16,21-23,25,27,31H,5-6,11-15,17-18H2,1H3,(H,29,32)/t21-,22-,23+,25-,27+/m0/s1
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 1.27 -12.1n/an/a 77n/an/a6.425



Purdue University



Assay Description
The Ki values were determined by substrate cleavage assay using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2. A standar...

J Med Chem 52: 7689-705 (2009)


Article DOI: 10.1021/jm900695w
BindingDB Entry DOI: 10.7270/Q2G44NN7
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A]


(Human immunodeficiency virus type 1)		BDBM35973
PNG
(cyclic compound, 15f)
Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCCCCCOc2cc(OC)ccc2S1(=O)=O |r|
Show InChI InChI=1S/C30H40N2O9S/c1-37-22-11-12-28-26(18-22)38-15-8-3-2-7-14-32(42(28,35)36)19-25(33)24(17-21-9-5-4-6-10-21)31-30(34)41-27-20-40-29-23(27)13-16-39-29/h4-6,9-12,18,23-25,27,29,33H,2-3,7-8,13-17,19-20H2,1H3,(H,31,34)/t23-,24-,25+,27-,29+/m0/s1
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 0.150 -13.4n/an/a 95n/an/a6.425



Purdue University



Assay Description
The Ki values were determined by substrate cleavage assay using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2. A standar...

J Med Chem 52: 7689-705 (2009)


Article DOI: 10.1021/jm900695w
BindingDB Entry DOI: 10.7270/Q2G44NN7
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A]


(Human immunodeficiency virus type 1)		BDBM35964
PNG
(E/Z ratio 3:1 | cyclic compound, 14a | cyclic comp...)
Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCCC\C=C/CCCCOc2cc(OC)ccc2S1(=O)=O |r,c:34|
Show InChI InChI=1S/C34H46N2O9S/c1-41-26-15-16-32-30(22-26)42-19-12-7-5-3-2-4-6-11-18-36(46(32,39)40)23-29(37)28(21-25-13-9-8-10-14-25)35-34(38)45-31-24-44-33-27(31)17-20-43-33/h2-3,8-10,13-16,22,27-29,31,33,37H,4-7,11-12,17-21,23-24H2,1H3,(H,35,38)/b3-2-/t27-,28-,29+,31-,33+/m0/s1
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 0.380 -12.8n/an/a 120n/an/a6.425



Purdue University



Assay Description
The Ki values were determined by substrate cleavage assay using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2. A standar...

J Med Chem 52: 7689-705 (2009)


Article DOI: 10.1021/jm900695w
BindingDB Entry DOI: 10.7270/Q2G44NN7
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A]


(Human immunodeficiency virus type 1)		BDBM35996
PNG
(cyclic compound, 22c)
Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@@]([H])(C)CCCCCCCOc2cc(OC)ccc2S1(=O)=O |r|
Show InChI InChI=1S/C34H48N2O9S/c1-24-11-7-4-3-5-10-17-42-30-20-26(41-2)14-15-32(30)46(39,40)36(21-24)22-29(37)28(19-25-12-8-6-9-13-25)35-34(38)45-31-23-44-33-27(31)16-18-43-33/h6,8-9,12-15,20,24,27-29,31,33,37H,3-5,7,10-11,16-19,21-23H2,1-2H3,(H,35,38)/t24-,27-,28-,29+,31-,33+/m0/s1
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 0.0700n/an/an/a 170n/an/an/an/a



Purdue University



Assay Description
The Ki values were determined by substrate cleavage assay using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2. A standar...

J Med Chem 52: 7689-705 (2009)


Article DOI: 10.1021/jm900695w
BindingDB Entry DOI: 10.7270/Q2G44NN7
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A]


(Human immunodeficiency virus type 1)		BDBM35990
PNG
(cyclic compound, 20b)
Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@]([H])(C)CC\C=C/CCCOc2cc(OC)ccc2S1(=O)=O |r,c:36|
Show InChI InChI=1S/C34H46N2O9S/c1-24-11-7-4-3-5-10-17-42-30-20-26(41-2)14-15-32(30)46(39,40)36(21-24)22-29(37)28(19-25-12-8-6-9-13-25)35-34(38)45-31-23-44-33-27(31)16-18-43-33/h3-4,6,8-9,12-15,20,24,27-29,31,33,37H,5,7,10-11,16-19,21-23H2,1-2H3,(H,35,38)/b4-3-/t24-,27+,28+,29-,31+,33-/m1/s1
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 6n/an/an/a 200n/an/an/an/a



Purdue University



Assay Description
The Ki values were determined by substrate cleavage assay using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2. A standar...

J Med Chem 52: 7689-705 (2009)


Article DOI: 10.1021/jm900695w
BindingDB Entry DOI: 10.7270/Q2G44NN7
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A]


(Human immunodeficiency virus type 1)		BDBM35960
PNG
(acyclic compound, 13e)
Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC=C)S(=O)(=O)c1ccc(OC)cc1OCCCCC=C |r|
Show InChI InChI=1S/C33H44N2O9S/c1-4-6-7-11-18-41-29-21-25(40-3)14-15-31(29)45(38,39)35(17-5-2)22-28(36)27(20-24-12-9-8-10-13-24)34-33(37)44-30-23-43-32-26(30)16-19-42-32/h4-5,8-10,12-15,21,26-28,30,32,36H,1-2,6-7,11,16-20,22-23H2,3H3,(H,34,37)/t26-,27-,28+,30-,32+/m0/s1
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 1.70 -12.0n/an/a 270n/an/a6.425



Purdue University



Assay Description
The Ki values were determined by substrate cleavage assay using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2. A standar...

J Med Chem 52: 7689-705 (2009)


Article DOI: 10.1021/jm900695w
BindingDB Entry DOI: 10.7270/Q2G44NN7
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 (HIV-1))		BDBM434950
PNG
(((1aR,2S,5R,5aR,6S,8aS,9R,10aR)-5,5a,6-trihydroxy-...)
Show SMILES C[C@@H]1C[C@@H]2[C@H]([C@@H]3C=C(COC(=O)N4CCc5ccccc45)[C@@H](O)[C@]4(O)[C@@H](O)C(C)=C[C@@]14C3=O)C2(C)C |r,c:30,t:6|
Show InChI InChI=1S/C29H35NO6/c1-15-13-28-16(2)11-20-22(27(20,3)4)19(25(28)33)12-18(24(32)29(28,35)23(15)31)14-36-26(34)30-10-9-17-7-5-6-8-21(17)30/h5-8,12-13,16,19-20,22-24,31-32,35H,9-11,14H2,1-4H3/t16-,19+,20-,22+,23+,24-,28+,29-/m1/s1
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US Patent
n/an/an/an/a 278n/an/an/an/a



GlaxoSmithKline Intellectual Property Development Limited

US Patent


Assay Description
For the Jurkat HIV Latency assay, compounds are dissolved and titrated in DMSO and diluted 100-fold in assay medium (RPMI-1640 containing 10% fetal b...

US Patent US10583140 (2020)


BindingDB Entry DOI: 10.7270/Q2VT1VH3
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A]


(Human immunodeficiency virus type 1)		BDBM35961
PNG
(acyclic compound, 13f)
Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC=C)S(=O)(=O)c1ccc(OC)cc1OCCCC=C |r|
Show InChI InChI=1S/C32H42N2O9S/c1-4-6-10-17-40-28-20-24(39-3)13-14-30(28)44(37,38)34(16-5-2)21-27(35)26(19-23-11-8-7-9-12-23)33-32(36)43-29-22-42-31-25(29)15-18-41-31/h4-5,7-9,11-14,20,25-27,29,31,35H,1-2,6,10,15-19,21-22H2,3H3,(H,33,36)/t25-,26-,27+,29-,31+/m0/s1
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 1.02 -12.3n/an/a 290n/an/a6.425



Purdue University



Assay Description
The Ki values were determined by substrate cleavage assay using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2. A standar...

J Med Chem 52: 7689-705 (2009)


Article DOI: 10.1021/jm900695w
BindingDB Entry DOI: 10.7270/Q2G44NN7
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A]


(Human immunodeficiency virus type 1)		BDBM35965
PNG
(cyclic compound, 15a)
Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCCCCCCCCCOc2cc(OC)ccc2S1(=O)=O |r|
Show InChI InChI=1S/C34H48N2O9S/c1-41-26-15-16-32-30(22-26)42-19-12-7-5-3-2-4-6-11-18-36(46(32,39)40)23-29(37)28(21-25-13-9-8-10-14-25)35-34(38)45-31-24-44-33-27(31)17-20-43-33/h8-10,13-16,22,27-29,31,33,37H,2-7,11-12,17-21,23-24H2,1H3,(H,35,38)/t27-,28-,29+,31-,33+/m0/s1
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 0.820 -12.4n/an/a 318n/an/a6.425



Purdue University



Assay Description
The Ki values were determined by substrate cleavage assay using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2. A standar...

J Med Chem 52: 7689-705 (2009)


Article DOI: 10.1021/jm900695w
BindingDB Entry DOI: 10.7270/Q2G44NN7
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A]


(Human immunodeficiency virus type 1)		BDBM35978
PNG
(cyclic compound, 14a-E)
Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCCC\C=C\CCCCOc2cc(OC)ccc2S1(=O)=O |r,t:34|
Show InChI InChI=1S/C34H46N2O9S/c1-41-26-15-16-32-30(22-26)42-19-12-7-5-3-2-4-6-11-18-36(46(32,39)40)23-29(37)28(21-25-13-9-8-10-14-25)35-34(38)45-31-24-44-33-27(31)17-20-43-33/h2-3,8-10,13-16,22,27-29,31,33,37H,4-7,11-12,17-21,23-24H2,1H3,(H,35,38)/b3-2+/t27-,28-,29+,31-,33+/m0/s1
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 0.240 -13.1n/an/a 360n/an/a6.425



Purdue University



Assay Description
The Ki values were determined by substrate cleavage assay using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2. A standar...

J Med Chem 52: 7689-705 (2009)


Article DOI: 10.1021/jm900695w
BindingDB Entry DOI: 10.7270/Q2G44NN7
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A]


(Human immunodeficiency virus type 1)		BDBM35989
PNG
(acyclic compound, 19b)
Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)CC=C)S(=O)(=O)c1ccc(OC)cc1OCCCCC=C |r|
Show InChI InChI=1S/C36H50N2O9S/c1-5-7-8-12-19-44-32-22-28(43-4)16-17-34(32)48(41,42)38(23-26(3)13-6-2)24-31(39)30(21-27-14-10-9-11-15-27)37-36(40)47-33-25-46-35-29(33)18-20-45-35/h5-6,9-11,14-17,22,26,29-31,33,35,39H,1-2,7-8,12-13,18-21,23-25H2,3-4H3,(H,37,40)/t26?,29-,30-,31+,33-,35+/m0/s1
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 15n/an/an/a 380n/an/an/an/a



Purdue University



Assay Description
The Ki values were determined by substrate cleavage assay using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2. A standar...

J Med Chem 52: 7689-705 (2009)


Article DOI: 10.1021/jm900695w
BindingDB Entry DOI: 10.7270/Q2G44NN7
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 (HIV-1))		BDBM434945
PNG
(((1aR,2S,5R,5aR,6S,8aS,9R,10aR)-5,5a,6-trihydroxy-...)
Show SMILES C[C@@H]1C[C@@H]2[C@H]([C@@H]3C=C(COC(=O)N(C)c4ccc(Cl)cc4)[C@@H](O)[C@]4(O)[C@@H](O)C(C)=C[C@@]14C3=O)C2(C)C |r,c:29,t:6|
Show InChI InChI=1S/C28H34ClNO6/c1-14-12-27-15(2)10-20-21(26(20,3)4)19(24(27)33)11-16(23(32)28(27,35)22(14)31)13-36-25(34)30(5)18-8-6-17(29)7-9-18/h6-9,11-12,15,19-23,31-32,35H,10,13H2,1-5H3/t15-,19+,20-,21+,22+,23-,27+,28-/m1/s1
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US Patent
n/an/an/an/a 616n/an/an/an/a



GlaxoSmithKline Intellectual Property Development Limited

US Patent


Assay Description
For the Jurkat HIV Latency assay, compounds are dissolved and titrated in DMSO and diluted 100-fold in assay medium (RPMI-1640 containing 10% fetal b...

US Patent US10583140 (2020)


BindingDB Entry DOI: 10.7270/Q2VT1VH3
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A]


(Human immunodeficiency virus type 1)		BDBM35992
PNG
(cyclic compound, 22b)
Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@]([H])(C)CCCCCCCOc2cc(OC)ccc2S1(=O)=O |r|
Show InChI InChI=1S/C34H48N2O9S/c1-24-11-7-4-3-5-10-17-42-30-20-26(41-2)14-15-32(30)46(39,40)36(21-24)22-29(37)28(19-25-12-8-6-9-13-25)35-34(38)45-31-23-44-33-27(31)16-18-43-33/h6,8-9,12-15,20,24,27-29,31,33,37H,3-5,7,10-11,16-19,21-23H2,1-2H3,(H,35,38)/t24-,27+,28+,29-,31+,33-/m1/s1
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 3.70n/an/an/a 650n/an/an/an/a



Purdue University



Assay Description
The Ki values were determined by substrate cleavage assay using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2. A standar...

J Med Chem 52: 7689-705 (2009)


Article DOI: 10.1021/jm900695w
BindingDB Entry DOI: 10.7270/Q2G44NN7
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A]


(Human immunodeficiency virus type 1)		BDBM35964
PNG
(E/Z ratio 3:1 | cyclic compound, 14a | cyclic comp...)
Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCCC\C=C/CCCCOc2cc(OC)ccc2S1(=O)=O |r,c:34|
Show InChI InChI=1S/C34H46N2O9S/c1-41-26-15-16-32-30(22-26)42-19-12-7-5-3-2-4-6-11-18-36(46(32,39)40)23-29(37)28(21-25-13-9-8-10-14-25)35-34(38)45-31-24-44-33-27(31)17-20-43-33/h2-3,8-10,13-16,22,27-29,31,33,37H,4-7,11-12,17-21,23-24H2,1H3,(H,35,38)/b3-2-/t27-,28-,29+,31-,33+/m0/s1
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 0.160 -13.4n/an/a>1.00E+3n/an/a6.425



Purdue University



Assay Description
The Ki values were determined by substrate cleavage assay using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2. A standar...

J Med Chem 52: 7689-705 (2009)


Article DOI: 10.1021/jm900695w
BindingDB Entry DOI: 10.7270/Q2G44NN7
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A]


(Human immunodeficiency virus type 1)		BDBM35988
PNG
(cyclic compound, 22a)
Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CC(C)(C)CCCCCCCOc2cc(OC)ccc2S1(=O)=O |r|
Show InChI InChI=1S/C35H50N2O9S/c1-35(2)17-10-5-4-6-11-18-43-30-21-26(42-3)14-15-32(30)47(40,41)37(24-35)22-29(38)28(20-25-12-8-7-9-13-25)36-34(39)46-31-23-45-33-27(31)16-19-44-33/h7-9,12-15,21,27-29,31,33,38H,4-6,10-11,16-20,22-24H2,1-3H3,(H,36,39)/t27-,28-,29+,31-,33+/m0/s1
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 6.80n/an/an/a>1.00E+3n/an/an/an/a



Purdue University



Assay Description
The Ki values were determined by substrate cleavage assay using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2. A standar...

J Med Chem 52: 7689-705 (2009)


Article DOI: 10.1021/jm900695w
BindingDB Entry DOI: 10.7270/Q2G44NN7
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A]


(Human immunodeficiency virus type 1)		BDBM35987
PNG
(cyclic compound, 21a)
Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CC(C)(C)CC\C=C\CCCOc2cc(OC)ccc2S1(=O)=O |r,t:36|
Show InChI InChI=1S/C35H48N2O9S/c1-35(2)17-10-5-4-6-11-18-43-30-21-26(42-3)14-15-32(30)47(40,41)37(24-35)22-29(38)28(20-25-12-8-7-9-13-25)36-34(39)46-31-23-45-33-27(31)16-19-44-33/h4-5,7-9,12-15,21,27-29,31,33,38H,6,10-11,16-20,22-24H2,1-3H3,(H,36,39)/b5-4+/t27-,28-,29+,31-,33+/m0/s1
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 6.90n/an/an/a>1.00E+3n/an/an/an/a



Purdue University



Assay Description
The Ki values were determined by substrate cleavage assay using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2. A standar...

J Med Chem 52: 7689-705 (2009)


Article DOI: 10.1021/jm900695w
BindingDB Entry DOI: 10.7270/Q2G44NN7
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A]


(Human immunodeficiency virus type 1)		BDBM35957
PNG
(acyclic compound, 13b)
Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CCCCC=C)S(=O)(=O)c1ccc(OC)cc1OCCCC=C |r|
Show InChI InChI=1S/C35H48N2O9S/c1-4-6-8-12-19-37(47(40,41)33-17-16-27(42-3)23-31(33)43-20-13-7-5-2)24-30(38)29(22-26-14-10-9-11-15-26)36-35(39)46-32-25-45-34-28(32)18-21-44-34/h4-5,9-11,14-17,23,28-30,32,34,38H,1-2,6-8,12-13,18-22,24-25H2,3H3,(H,36,39)/t28-,29-,30+,32-,34+/m0/s1
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 11.5 -10.8n/an/a>1.00E+3n/an/a6.425



Purdue University



Assay Description
The Ki values were determined by substrate cleavage assay using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2. A standar...

J Med Chem 52: 7689-705 (2009)


Article DOI: 10.1021/jm900695w
BindingDB Entry DOI: 10.7270/Q2G44NN7
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A]


(Human immunodeficiency virus type 1)		BDBM35986
PNG
(cyclic compound, 20a)
Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CC(C)(C)CC\C=C/CCCOc2cc(OC)ccc2S1(=O)=O |r,c:36|
Show InChI InChI=1S/C35H48N2O9S/c1-35(2)17-10-5-4-6-11-18-43-30-21-26(42-3)14-15-32(30)47(40,41)37(24-35)22-29(38)28(20-25-12-8-7-9-13-25)36-34(39)46-31-23-45-33-27(31)16-19-44-33/h4-5,7-9,12-15,21,27-29,31,33,38H,6,10-11,16-20,22-24H2,1-3H3,(H,36,39)/b5-4-/t27-,28-,29+,31-,33+/m0/s1
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 16n/an/an/a>1.00E+3n/an/an/an/a



Purdue University



Assay Description
The Ki values were determined by substrate cleavage assay using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2. A standar...

J Med Chem 52: 7689-705 (2009)


Article DOI: 10.1021/jm900695w
BindingDB Entry DOI: 10.7270/Q2G44NN7
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A]


(Human immunodeficiency virus type 1)		BDBM35956
PNG
(acyclic compound, 13a)
Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CCCCC=C)S(=O)(=O)c1ccc(OC)cc1OCCCCC=C |r|
Show InChI InChI=1S/C36H50N2O9S/c1-4-6-8-13-20-38(48(41,42)34-18-17-28(43-3)24-32(34)44-21-14-9-7-5-2)25-31(39)30(23-27-15-11-10-12-16-27)37-36(40)47-33-26-46-35-29(33)19-22-45-35/h4-5,10-12,15-18,24,29-31,33,35,39H,1-2,6-9,13-14,19-23,25-26H2,3H3,(H,37,40)/t29-,30-,31+,33-,35+/m0/s1
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 16.5 -10.6n/an/a>1.00E+3n/an/a6.425



Purdue University



Assay Description
The Ki values were determined by substrate cleavage assay using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2. A standar...

J Med Chem 52: 7689-705 (2009)


Article DOI: 10.1021/jm900695w
BindingDB Entry DOI: 10.7270/Q2G44NN7
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A]


(Human immunodeficiency virus type 1)		BDBM35993
PNG
(acyclic compound, 19c)
Show SMILES [H][C@](C)(CC=C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@]1([H])CO[C@@]2([H])OCC[C@@]12[H])S(=O)(=O)c1ccc(OC)cc1OCCCCC=C |r|
Show InChI InChI=1S/C36H50N2O9S/c1-5-7-8-12-19-44-32-22-28(43-4)16-17-34(32)48(41,42)38(23-26(3)13-6-2)24-31(39)30(21-27-14-10-9-11-15-27)37-36(40)47-33-25-46-35-29(33)18-20-45-35/h5-6,9-11,14-17,22,26,29-31,33,35,39H,1-2,7-8,12-13,18-21,23-25H2,3-4H3,(H,37,40)/t26-,29-,30-,31+,33-,35+/m0/s1
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 58n/an/an/a>1.00E+3n/an/an/an/a



Purdue University



Assay Description
The Ki values were determined by substrate cleavage assay using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2. A standar...

J Med Chem 52: 7689-705 (2009)


Article DOI: 10.1021/jm900695w
BindingDB Entry DOI: 10.7270/Q2G44NN7
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A]


(Human immunodeficiency virus type 1)		BDBM35985
PNG
(acyclic compound, 19a)
Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)(C)CC=C)S(=O)(=O)c1ccc(OC)cc1OCCCCC=C |r|
Show InChI InChI=1S/C37H52N2O9S/c1-6-8-9-13-20-45-32-23-28(44-5)16-17-34(32)49(42,43)39(26-37(3,4)19-7-2)24-31(40)30(22-27-14-11-10-12-15-27)38-36(41)48-33-25-47-35-29(33)18-21-46-35/h6-7,10-12,14-17,23,29-31,33,35,40H,1-2,8-9,13,18-22,24-26H2,3-5H3,(H,38,41)/t29-,30-,31+,33-,35+/m0/s1
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 82n/an/an/a>1.00E+3n/an/an/an/a



Purdue University



Assay Description
The Ki values were determined by substrate cleavage assay using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2. A standar...

J Med Chem 52: 7689-705 (2009)


Article DOI: 10.1021/jm900695w
BindingDB Entry DOI: 10.7270/Q2G44NN7
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 (HIV-1))		BDBM434947
PNG
(((1aR,2S,5R,5aR,6S,8aS,9R,10aR)-5,5a,6-trihydroxy-...)
Show SMILES CCCCNC(=O)OCC1=C[C@H]2[C@H]3[C@@H](C[C@@H](C)[C@@]4(C=C(C)[C@H](O)[C@@]4(O)[C@@H]1O)C2=O)C3(C)C |r,t:9,18|
Show InChI InChI=1S/C25H37NO6/c1-6-7-8-26-22(30)32-12-15-10-16-18-17(23(18,4)5)9-14(3)24(21(16)29)11-13(2)19(27)25(24,31)20(15)28/h10-11,14,16-20,27-28,31H,6-9,12H2,1-5H3,(H,26,30)/t14-,16+,17-,18+,19+,20-,24+,25-/m1/s1
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US Patent
n/an/an/an/a 1.05E+3n/an/an/an/a



GlaxoSmithKline Intellectual Property Development Limited

US Patent


Assay Description
For the Jurkat HIV Latency assay, compounds are dissolved and titrated in DMSO and diluted 100-fold in assay medium (RPMI-1640 containing 10% fetal b...

US Patent US10583140 (2020)


BindingDB Entry DOI: 10.7270/Q2VT1VH3
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 (HIV-1))		BDBM434942
PNG
((1aR,2S,5R,5aS,6S,8aS,9R,10aR)-4-((1,3-dioxoisoind...)
Show SMILES C[C@@H]1C[C@@H]2[C@H]([C@@H]3C=C(CN4C(=O)c5ccccc5C4=O)[C@@H](O)[C@]4(O)[C@@H](OC(=O)N(C)c5ccc(Cl)cc5)C(C)=C[C@@]14C3=O)C2(C)C |r,c:41,t:6|
Show InChI InChI=1S/C36H37ClN2O7/c1-18-16-35-19(2)14-26-27(34(26,3)4)25(29(35)41)15-20(17-39-31(42)23-8-6-7-9-24(23)32(39)43)28(40)36(35,45)30(18)46-33(44)38(5)22-12-10-21(37)11-13-22/h6-13,15-16,19,25-28,30,40,45H,14,17H2,1-5H3/t19-,25+,26-,27?,28-,30+,35+,36+/m1/s1
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UniProtKB/SwissProt

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UniChem
US Patent
n/an/an/an/a 1.11E+3n/an/an/an/a



GlaxoSmithKline Intellectual Property Development Limited

US Patent


Assay Description
For the Jurkat HIV Latency assay, compounds are dissolved and titrated in DMSO and diluted 100-fold in assay medium (RPMI-1640 containing 10% fetal b...

US Patent US10583140 (2020)


BindingDB Entry DOI: 10.7270/Q2VT1VH3
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 (HIV-1))		BDBM434951
PNG
((1aR,2S,5R,5aS,6S,8aS,9R,10aR)-5,5a-dihydroxy-4-((...)
Show SMILES C[C@@H]1C[C@@H]2[C@H]([C@@H]3C=C(COC(=O)N4CCc5ccccc45)[C@@H](O)[C@]4(O)[C@@H](OC(=O)N5CCc6ccccc56)C(C)=C[C@@]14C3=O)C2(C)C |r,c:43,t:6|
Show InChI InChI=1S/C38H42N2O7/c1-21-19-37-22(2)17-27-30(36(27,3)4)26(32(37)42)18-25(20-46-34(43)39-15-13-23-9-5-7-11-28(23)39)31(41)38(37,45)33(21)47-35(44)40-16-14-24-10-6-8-12-29(24)40/h5-12,18-19,22,26-27,30-31,33,41,45H,13-17,20H2,1-4H3/t22-,26+,27-,30+,31-,33+,37+,38+/m1/s1
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n/an/an/an/a 3.50E+3n/an/an/an/a



GlaxoSmithKline Intellectual Property Development Limited

US Patent


Assay Description
For the Jurkat HIV Latency assay, compounds are dissolved and titrated in DMSO and diluted 100-fold in assay medium (RPMI-1640 containing 10% fetal b...

US Patent US10583140 (2020)


BindingDB Entry DOI: 10.7270/Q2VT1VH3
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 (HIV-1))		BDBM434946
PNG
(((1aR,2S,5R,5aR,6S,8aS,9R,10aR)-5,5a,6-trihydroxy-...)
Show SMILES C[C@@H]1C[C@@H]2[C@H]([C@@H]3C=C(COC(=O)Nc4ccccc4)[C@@H](O)[C@]4(O)[C@@H](O)C(C)=C[C@@]14C3=O)C2(C)C |r,c:27,t:6|
Show InChI InChI=1S/C27H33NO6/c1-14-12-26-15(2)10-19-20(25(19,3)4)18(23(26)31)11-16(22(30)27(26,33)21(14)29)13-34-24(32)28-17-8-6-5-7-9-17/h5-9,11-12,15,18-22,29-30,33H,10,13H2,1-4H3,(H,28,32)/t15-,18+,19-,20+,21+,22-,26+,27-/m1/s1
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US Patent
n/an/an/an/a 3.68E+3n/an/an/an/a



GlaxoSmithKline Intellectual Property Development Limited

US Patent


Assay Description
For the Jurkat HIV Latency assay, compounds are dissolved and titrated in DMSO and diluted 100-fold in assay medium (RPMI-1640 containing 10% fetal b...

US Patent US10583140 (2020)


BindingDB Entry DOI: 10.7270/Q2VT1VH3
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 (HIV-1))		BDBM434948
PNG
(((1aR,2S,5R,5aR,6S,8aS,9R,10aR)-5,5a,6-trihydroxy-...)
Show SMILES C[C@@H]1C[C@@H]2[C@H]([C@@H]3C=C(COC(=O)NCc4ccccc4)[C@@H](O)[C@]4(O)[C@@H](O)C(C)=C[C@@]14C3=O)C2(C)C |r,c:28,t:6|
Show InChI InChI=1S/C28H35NO6/c1-15-12-27-16(2)10-20-21(26(20,3)4)19(24(27)32)11-18(23(31)28(27,34)22(15)30)14-35-25(33)29-13-17-8-6-5-7-9-17/h5-9,11-12,16,19-23,30-31,34H,10,13-14H2,1-4H3,(H,29,33)/t16-,19+,20-,21+,22+,23-,27+,28-/m1/s1
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US Patent
n/an/an/an/a 4.33E+3n/an/an/an/a



GlaxoSmithKline Intellectual Property Development Limited

US Patent


Assay Description
For the Jurkat HIV Latency assay, compounds are dissolved and titrated in DMSO and diluted 100-fold in assay medium (RPMI-1640 containing 10% fetal b...

US Patent US10583140 (2020)


BindingDB Entry DOI: 10.7270/Q2VT1VH3
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 (HIV-1))		BDBM434943
PNG
((1aR,2S,5R,5aS,8aS,9R,10aR)-5,5a-dihydroxy-4-(hydr...)
Show SMILES C[C@@H]1C[C@@H]2[C@H]([C@@H]3C=C(CO)[C@@H](O)[C@]4(O)C(=O)C(C)=C[C@@]14C3=O)C2(C)C |r,c:17,t:6|
Show InChI InChI=1S/C20H26O5/c1-9-7-19-10(2)5-13-14(18(13,3)4)12(17(19)24)6-11(8-21)16(23)20(19,25)15(9)22/h6-7,10,12-14,16,21,23,25H,5,8H2,1-4H3/t10-,12+,13-,14?,16-,19+,20-/m1/s1
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n/an/an/an/a 4.94E+3n/an/an/an/a



GlaxoSmithKline Intellectual Property Development Limited

US Patent


Assay Description
For the Jurkat HIV Latency assay, compounds are dissolved and titrated in DMSO and diluted 100-fold in assay medium (RPMI-1640 containing 10% fetal b...

US Patent US10583140 (2020)


BindingDB Entry DOI: 10.7270/Q2VT1VH3
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 (HIV-1))		BDBM434952
PNG
((1aR,2S,5R,5aR,6S,8aS,9R,10aR)-5,5a,6-trihydroxy-1...)
Show SMILES C[C@@H]1C[C@@H]2[C@H]([C@@H]3C=C(COc4ncc(cn4)C(F)(F)F)[C@@H](O)[C@]4(O)[C@@H](O)C(C)=C[C@@]14C3=O)C2(C)C |r,c:28,t:6|
Show InChI InChI=1S/C25H29F3N2O5/c1-11-7-23-12(2)5-16-17(22(16,3)4)15(20(23)33)6-13(19(32)24(23,34)18(11)31)10-35-21-29-8-14(9-30-21)25(26,27)28/h6-9,12,15-19,31-32,34H,5,10H2,1-4H3/t12-,15+,16-,17+,18+,19-,23+,24-/m1/s1
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n/an/an/an/a 5.17E+3n/an/an/an/a



GlaxoSmithKline Intellectual Property Development Limited

US Patent


Assay Description
For the Jurkat HIV Latency assay, compounds are dissolved and titrated in DMSO and diluted 100-fold in assay medium (RPMI-1640 containing 10% fetal b...

US Patent US10583140 (2020)


BindingDB Entry DOI: 10.7270/Q2VT1VH3
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 (HIV-1))		BDBM434949
PNG
(((1aR,2S,5R,5aR,6S,8aS,9R,10aR)-5,5a,6-trihydroxy-...)
Show SMILES C[C@@H]1C[C@@H]2[C@H]([C@@H]3C=C(COC(=O)N(C)C4CCCCC4)[C@@H](O)[C@]4(O)[C@@H](O)C(C)=C[C@@]14C3=O)C2(C)C |r,c:28,t:6|
Show InChI InChI=1S/C28H41NO6/c1-15-13-27-16(2)11-20-21(26(20,3)4)19(24(27)32)12-17(23(31)28(27,34)22(15)30)14-35-25(33)29(5)18-9-7-6-8-10-18/h12-13,16,18-23,30-31,34H,6-11,14H2,1-5H3/t16-,19+,20-,21+,22+,23-,27+,28-/m1/s1
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n/an/an/an/a 5.00E+4n/an/an/an/a



GlaxoSmithKline Intellectual Property Development Limited

US Patent


Assay Description
For the Jurkat HIV Latency assay, compounds are dissolved and titrated in DMSO and diluted 100-fold in assay medium (RPMI-1640 containing 10% fetal b...

US Patent US10583140 (2020)


BindingDB Entry DOI: 10.7270/Q2VT1VH3
More data for this
Ligand-Target Pair