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PubMed code 19473017

Compile data set for download or QSAR
Found 12 hits of Enzyme Inhibition Constant Data   
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)		BDBM31822
PNG
(oxazolidinone, 31)
Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(C[C@H]1COC(=O)N1)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C28H35N3O10S/c1-37-20-7-9-21(10-8-20)42(35,36)31(14-19-16-40-27(33)29-19)15-24(32)23(13-18-5-3-2-4-6-18)30-28(34)41-25-17-39-26-22(25)11-12-38-26/h2-10,19,22-26,32H,11-17H2,1H3,(H,29,33)(H,30,34)/t19-,22-,23-,24+,25-,26+/m0/s1
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 0.0350 -59.7n/an/an/an/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: 3902-14 (2009)


Article DOI: 10.1021/jm900303m
BindingDB Entry DOI: 10.7270/Q20G3HHH
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A]


(Human immunodeficiency virus type 1)		BDBM31817
PNG
(GRL-02031 | methyl-2-pyrrolidinone, 19b)
Show SMILES [H][C@]1(C[C@]2([H])CCO[C@]2([H])C1)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(C[C@H]1CCC(=O)N1)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C30H39N3O8S/c1-39-23-8-10-25(11-9-23)42(37,38)33(18-22-7-12-29(35)31-22)19-27(34)26(15-20-5-3-2-4-6-20)32-30(36)41-24-16-21-13-14-40-28(21)17-24/h2-6,8-11,21-22,24,26-28,34H,7,12-19H2,1H3,(H,31,35)(H,32,36)/t21-,22+,24+,26-,27+,28+/m0/s1
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 0.0990 -57.1n/an/an/an/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: 3902-14 (2009)


Article DOI: 10.1021/jm900303m
BindingDB Entry DOI: 10.7270/Q20G3HHH
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A]


(Human immunodeficiency virus type 1)		BDBM31816
PNG
(methyl-2-pyrrolidinone, 19a)
Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(C[C@H]1CCC(=O)N1)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C29H37N3O9S/c1-38-21-8-10-22(11-9-21)42(36,37)32(16-20-7-12-27(34)30-20)17-25(33)24(15-19-5-3-2-4-6-19)31-29(35)41-26-18-40-28-23(26)13-14-39-28/h2-6,8-11,20,23-26,28,33H,7,12-18H2,1H3,(H,30,34)(H,31,35)/t20-,23+,24+,25-,26+,28-/m1/s1
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 0.120 -56.6n/an/an/an/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: 3902-14 (2009)


Article DOI: 10.1021/jm900303m
BindingDB Entry DOI: 10.7270/Q20G3HHH
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A]


(Human immunodeficiency virus type 1)		BDBM31823
PNG
(oxazolidinone, 32)
Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(C[C@H]1COC(=O)N1)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C27H34N4O9S/c28-18-6-8-20(9-7-18)41(35,36)31(13-19-15-39-26(33)29-19)14-23(32)22(12-17-4-2-1-3-5-17)30-27(34)40-24-16-38-25-21(24)10-11-37-25/h1-9,19,21-25,32H,10-16,28H2,(H,29,33)(H,30,34)/t19-,21-,22-,23+,24-,25+/m0/s1
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 0.240 -54.9n/an/an/an/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: 3902-14 (2009)


Article DOI: 10.1021/jm900303m
BindingDB Entry DOI: 10.7270/Q20G3HHH
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A]


(Human immunodeficiency virus type 1)		BDBM31814
PNG
(methyl-2-pyrrolidinone, 18a)
Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(C[C@@H]1CCC(=O)N1)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C28H36N4O8S/c29-19-6-9-21(10-7-19)41(36,37)32(15-20-8-11-26(34)30-20)16-24(33)23(14-18-4-2-1-3-5-18)31-28(35)40-25-17-39-27-22(25)12-13-38-27/h1-7,9-10,20,22-25,27,33H,8,11-17,29H2,(H,30,34)(H,31,35)/t20-,22-,23-,24+,25-,27+/m0/s1
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 0.280 -54.5n/an/an/an/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: 3902-14 (2009)


Article DOI: 10.1021/jm900303m
BindingDB Entry DOI: 10.7270/Q20G3HHH
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A]


(Human immunodeficiency virus type 1)		BDBM31820
PNG
(oxazolidinone, 29)
Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(C[C@@H]1COC(=O)N1)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C28H35N3O10S/c1-37-20-7-9-21(10-8-20)42(35,36)31(14-19-16-40-27(33)29-19)15-24(32)23(13-18-5-3-2-4-6-18)30-28(34)41-25-17-39-26-22(25)11-12-38-26/h2-10,19,22-26,32H,11-17H2,1H3,(H,29,33)(H,30,34)/t19-,22+,23+,24-,25+,26-/m1/s1
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 0.280 -54.5n/an/an/an/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: 3902-14 (2009)


Article DOI: 10.1021/jm900303m
BindingDB Entry DOI: 10.7270/Q20G3HHH
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A]


(Human immunodeficiency virus type 1)		BDBM31821
PNG
(oxazolidinone, 30)
Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(C[C@@H]1COC(=O)N1)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C27H34N4O9S/c28-18-6-8-20(9-7-18)41(35,36)31(13-19-15-39-26(33)29-19)14-23(32)22(12-17-4-2-1-3-5-17)30-27(34)40-24-16-38-25-21(24)10-11-37-25/h1-9,19,21-25,32H,10-16,28H2,(H,29,33)(H,30,34)/t19-,21+,22+,23-,24+,25-/m1/s1
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 0.310 -54.3n/an/an/an/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: 3902-14 (2009)


Article DOI: 10.1021/jm900303m
BindingDB Entry DOI: 10.7270/Q20G3HHH
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A]


(Human immunodeficiency virus type 1)		BDBM31813
PNG
(methyl-2-pyrrolidinone, 17b)
Show SMILES [H][C@]1(C[C@]2([H])CCO[C@]2([H])C1)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(C[C@@H]1CCC(=O)N1)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C30H39N3O8S/c1-39-23-8-10-25(11-9-23)42(37,38)33(18-22-7-12-29(35)31-22)19-27(34)26(15-20-5-3-2-4-6-20)32-30(36)41-24-16-21-13-14-40-28(21)17-24/h2-6,8-11,21-22,24,26-28,34H,7,12-19H2,1H3,(H,31,35)(H,32,36)/t21-,22-,24+,26-,27+,28+/m0/s1
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 0.310 -54.3n/an/an/an/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: 3902-14 (2009)


Article DOI: 10.1021/jm900303m
BindingDB Entry DOI: 10.7270/Q20G3HHH
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A]


(Human immunodeficiency virus type 1)		BDBM31819
PNG
(methyl-2-pyrrolidinone, 20b)
Show SMILES [H][C@]1(C[C@]2([H])CCO[C@]2([H])C1)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(C[C@H]1CCC(=O)N1)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C29H38N4O7S/c30-21-6-9-24(10-7-21)41(37,38)33(17-22-8-11-28(35)31-22)18-26(34)25(14-19-4-2-1-3-5-19)32-29(36)40-23-15-20-12-13-39-27(20)16-23/h1-7,9-10,20,22-23,25-27,34H,8,11-18,30H2,(H,31,35)(H,32,36)/t20-,22+,23+,25-,26+,27+/m0/s1
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 0.310 -54.3n/an/an/an/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: 3902-14 (2009)


Article DOI: 10.1021/jm900303m
BindingDB Entry DOI: 10.7270/Q20G3HHH
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A]


(Human immunodeficiency virus type 1)		BDBM31812
PNG
(methyl-2-pyrrolidinone, 17a)
Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(C[C@@H]1CCC(=O)N1)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C29H37N3O9S/c1-38-21-8-10-22(11-9-21)42(36,37)32(16-20-7-12-27(34)30-20)17-25(33)24(15-19-5-3-2-4-6-19)31-29(35)41-26-18-40-28-23(26)13-14-39-28/h2-6,8-11,20,23-26,28,33H,7,12-18H2,1H3,(H,30,34)(H,31,35)/t20-,23-,24-,25+,26-,28+/m0/s1
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 0.850 -51.8n/an/an/an/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: 3902-14 (2009)


Article DOI: 10.1021/jm900303m
BindingDB Entry DOI: 10.7270/Q20G3HHH
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A]


(Human immunodeficiency virus type 1)		BDBM31818
PNG
(methyl-2-pyrrolidinone, 20a)
Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(C[C@H]1CCC(=O)N1)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C28H36N4O8S/c29-19-6-9-21(10-7-19)41(36,37)32(15-20-8-11-26(34)30-20)16-24(33)23(14-18-4-2-1-3-5-18)31-28(35)40-25-17-39-27-22(25)12-13-38-27/h1-7,9-10,20,22-25,27,33H,8,11-17,29H2,(H,30,34)(H,31,35)/t20-,22+,23+,24-,25+,27-/m1/s1
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 0.850 -51.8n/an/an/an/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: 3902-14 (2009)


Article DOI: 10.1021/jm900303m
BindingDB Entry DOI: 10.7270/Q20G3HHH
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A]


(Human immunodeficiency virus type 1)		BDBM31815
PNG
(methyl-2-pyrrolidinone, 18b)
Show SMILES [H][C@]1(C[C@]2([H])CCO[C@]2([H])C1)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(C[C@@H]1CCC(=O)N1)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C29H38N4O7S/c30-21-6-9-24(10-7-21)41(37,38)33(17-22-8-11-28(35)31-22)18-26(34)25(14-19-4-2-1-3-5-19)32-29(36)40-23-15-20-12-13-39-27(20)16-23/h1-7,9-10,20,22-23,25-27,34H,8,11-18,30H2,(H,31,35)(H,32,36)/t20-,22-,23+,25-,26+,27+/m0/s1
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 1.27 -50.8n/an/an/an/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: 3902-14 (2009)


Article DOI: 10.1021/jm900303m
BindingDB Entry DOI: 10.7270/Q20G3HHH
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%