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Compile Data Set for Download or QSAR

Found 476 hits with Last Name = 'wang' and Initial = 'yf'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
HIV-1 Protease


(Human immunodeficiency virus type 1)
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 -62.3n/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
HIV-1 Protease


(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 -62.0n/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)
HIV-1 Protease


(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 -61.6n/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)
HIV-1 Protease


(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
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM25367
PNG
((5R)-1,3-dioxepan-5-yl N-[(2S,3R)-3-hydroxy-4-[(4-...)
Show SMILES [H][C@]1(CCOCOC1)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C27H38N2O8S/c1-20(2)16-29(38(32,33)24-11-9-22(34-3)10-12-24)17-26(30)25(15-21-7-5-4-6-8-21)28-27(31)37-23-13-14-35-19-36-18-23/h4-12,20,23,25-26,30H,13-19H2,1-3H3,(H,28,31)/t23-,25+,26-/m1/s1
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0.0260 -60.4 4.90n/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 51: 6021-33 (2008)


Article DOI: 10.1021/jm8004543
BindingDB Entry DOI: 10.7270/Q2G15Z51
More data for this
Ligand-Target Pair
HIV-1 Protease Mutant (L90M)


(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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0.0300n/an/an/an/an/an/an/an/a



Georgia State University



Assay Description
The inhibition assays were performed in microtiter plate wells by mixing enzyme and fluorescent peptide substrate in the presence of inhibitor compou...


J Med Chem 49: 1379-87 (2006)


Article DOI: 10.1021/jm050943c
BindingDB Entry DOI: 10.7270/Q20C4T0V
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease


(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
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM25371
PNG
((R)-(hydroxyethylamino)sulfonamide isostere, 3h | ...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC1COCOC1 |r|
Show InChI InChI=1S/C26H36N2O8S/c1-19(2)14-28(37(31,32)23-11-9-21(33-3)10-12-23)15-25(29)24(13-20-7-5-4-6-8-20)27-26(30)36-22-16-34-18-35-17-22/h4-12,19,22,24-25,29H,13-18H2,1-3H3,(H,27,30)/t24-,25+/m0/s1
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0.0410 -59.3 3.40n/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 51: 6021-33 (2008)


Article DOI: 10.1021/jm8004543
BindingDB Entry DOI: 10.7270/Q2G15Z51
More data for this
Ligand-Target Pair
HIV-1 Protease


(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 -59.1n/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
HIV-1 Protease


(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 -58.7n/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
HIV-1 Protease


(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 -58.4n/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
HIV-1 Protease


(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 -58.3n/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
HIV-1 Protease


(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
HIV-1 Protease


(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 -57.7n/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
HIV-1 Protease


(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 -57.6n/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
HIV-1 Protease


(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 -57.6n/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
HIV-1 Protease


(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 -57.3n/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
HIV-1 Protease


(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
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM35963
PNG
(acyclic compound, 13h)
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)cc1OCC=C |r|
Show InChI InChI=1S/C30H38N2O9S/c1-4-14-32(42(35,36)28-12-11-22(37-3)18-26(28)38-15-5-2)19-25(33)24(17-21-9-7-6-8-10-21)31-30(34)41-27-20-40-29-23(27)13-16-39-29/h4-12,18,23-25,27,29,33H,1-2,13-17,19-20H2,3H3,(H,31,34)/t23-,24-,25+,27-,29+/m0/s1
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0.100 -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: 7689-705 (2009)


Article DOI: 10.1021/jm900695w
BindingDB Entry DOI: 10.7270/Q2G44NN7
More data for this
Ligand-Target Pair
HIV-1 Protease


(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
HIV-1 Protease


(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
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM25364
PNG
((5S)-1,3-dioxocan-5-yl N-[(2S,3R)-3-hydroxy-4-[(4-...)
Show SMILES [H][C@@]1(CCCOCOC1)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C28H40N2O8S/c1-21(2)17-30(39(33,34)25-13-11-23(35-3)12-14-25)18-27(31)26(16-22-8-5-4-6-9-22)29-28(32)38-24-10-7-15-36-20-37-19-24/h4-6,8-9,11-14,21,24,26-27,31H,7,10,15-20H2,1-3H3,(H,29,32)/t24-,26-,27+/m0/s1
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0.150 -56.1n/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 51: 6021-33 (2008)


Article DOI: 10.1021/jm8004543
BindingDB Entry DOI: 10.7270/Q2G15Z51
More data for this
Ligand-Target Pair
HIV-1 Protease


(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 -56.1n/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
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM25365
PNG
((5S)-1,3-dioxepan-5-yl N-[(2S,3R)-3-hydroxy-4-[(4-...)
Show SMILES [H][C@@]1(CCOCOC1)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C27H38N2O8S/c1-20(2)16-29(38(32,33)24-11-9-22(34-3)10-12-24)17-26(30)25(15-21-7-5-4-6-8-21)28-27(31)37-23-13-14-35-19-36-18-23/h4-12,20,23,25-26,30H,13-19H2,1-3H3,(H,28,31)/t23-,25-,26+/m0/s1
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0.160 -55.9 30n/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 51: 6021-33 (2008)


Article DOI: 10.1021/jm8004543
BindingDB Entry DOI: 10.7270/Q2G15Z51
More data for this
Ligand-Target Pair
HIV-1 Protease


(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 -55.9n/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
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM25366
PNG
((5R)-1,3-dioxocan-5-yl N-[(2S,3R)-3-hydroxy-4-[(4-...)
Show SMILES [H][C@]1(CCCOCOC1)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C28H40N2O8S/c1-21(2)17-30(39(33,34)25-13-11-23(35-3)12-14-25)18-27(31)26(16-22-8-5-4-6-9-22)29-28(32)38-24-10-7-15-36-20-37-19-24/h4-6,8-9,11-14,21,24,26-27,31H,7,10,15-20H2,1-3H3,(H,29,32)/t24-,26+,27-/m1/s1
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0.160 -55.9n/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 51: 6021-33 (2008)


Article DOI: 10.1021/jm8004543
BindingDB Entry DOI: 10.7270/Q2G15Z51
More data for this
Ligand-Target Pair
HIV-1 Protease


(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 -55.6n/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
HIV-1 Protease


(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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0.220 -57.3n/an/an/an/an/a5.637



Georgia State University



Assay Description
The inhibition assays were performed in microtiter plate wells by mixing enzyme and fluorescent peptide substrate in the presence of inhibitor compou...


J Med Chem 49: 1379-87 (2006)


Article DOI: 10.1021/jm050943c
BindingDB Entry DOI: 10.7270/Q20C4T0V
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease


(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 -54.9n/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
HIV-1 Protease


(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
HIV-1 Protease


(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
HIV-1 Protease


(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
HIV-1 Protease


(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
HIV-1 Protease


(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
HIV-1 Protease


(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
HIV-1 Protease


(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
HIV-1 Protease


(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 -53.8n/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
HIV-1 Protease


(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 -53.2n/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
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM517
PNG
((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-h...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1
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0.540 -52.4n/an/an/an/an/a5.022



Georgia State University



Assay Description
The Ki values were obtained from the IC50 values estimated from an inhibitor dose-response curve with the spectroscopic assay and the chromogenic sub...


J Mol Biol 354: 789-800 (2005)


Article DOI: 10.1016/j.jmb.2005.09.095
BindingDB Entry DOI: 10.7270/Q2KP80CR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease Mutant (G73S)


(Human immunodeficiency virus type 1)
BDBM517
PNG
((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-h...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1
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0.550 -52.3n/an/an/an/an/a5.022



Georgia State University



Assay Description
The Ki values were obtained from the IC50 values estimated from an inhibitor dose-response curve with the spectroscopic assay and the chromogenic sub...


J Mol Biol 354: 789-800 (2005)


Article DOI: 10.1016/j.jmb.2005.09.095
BindingDB Entry DOI: 10.7270/Q2KP80CR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM517
PNG
((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-h...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1
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0.600 -54.8n/an/an/an/an/a5.637



Georgia State University



Assay Description
The inhibition assays were performed in microtiter plate wells by mixing enzyme and fluorescent peptide substrate in the presence of inhibitor compou...


J Med Chem 49: 1379-87 (2006)


Article DOI: 10.1021/jm050943c
BindingDB Entry DOI: 10.7270/Q20C4T0V
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM35962
PNG
(acyclic compound, 13g)
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)cc1OCCC=C |r|
Show InChI InChI=1S/C31H40N2O9S/c1-4-6-16-39-27-19-23(38-3)12-13-29(27)43(36,37)33(15-5-2)20-26(34)25(18-22-10-8-7-9-11-22)32-31(35)42-28-21-41-30-24(28)14-17-40-30/h4-5,7-13,19,24-26,28,30,34H,1-2,6,14-18,20-21H2,3H3,(H,32,35)/t24-,25-,26+,28-,30+/m0/s1
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0.630 -52.5n/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: 7689-705 (2009)


Article DOI: 10.1021/jm900695w
BindingDB Entry DOI: 10.7270/Q2G44NN7
More data for this
Ligand-Target Pair
HIV-1 Protease


(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 -52.4n/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
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM25369
PNG
((4S)-oxepan-4-yl N-[(2S,3R)-3-hydroxy-4-[(4-methox...)
Show SMILES [H][C@@]1(CCCOCC1)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C28H40N2O7S/c1-21(2)19-30(38(33,34)25-13-11-23(35-3)12-14-25)20-27(31)26(18-22-8-5-4-6-9-22)29-28(32)37-24-10-7-16-36-17-15-24/h4-6,8-9,11-14,21,24,26-27,31H,7,10,15-20H2,1-3H3,(H,29,32)/t24-,26-,27+/m0/s1
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0.740 -52.1n/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 51: 6021-33 (2008)


Article DOI: 10.1021/jm8004543
BindingDB Entry DOI: 10.7270/Q2G15Z51
More data for this
Ligand-Target Pair
HIV-1 Protease Mutant (V82A)


(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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0.800 -54.0n/an/an/an/an/a5.637



Georgia State University



Assay Description
The inhibition assays were performed in microtiter plate wells by mixing enzyme and fluorescent peptide substrate in the presence of inhibitor compou...


J Med Chem 49: 1379-87 (2006)


Article DOI: 10.1021/jm050943c
BindingDB Entry DOI: 10.7270/Q20C4T0V
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease Mutant (L90M)


(Human immunodeficiency virus type 1)
BDBM517
PNG
((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-h...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1
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0.800n/an/an/an/an/an/an/an/a



Georgia State University



Assay Description
The inhibition assays were performed in microtiter plate wells by mixing enzyme and fluorescent peptide substrate in the presence of inhibitor compou...


J Med Chem 49: 1379-87 (2006)


Article DOI: 10.1021/jm050943c
BindingDB Entry DOI: 10.7270/Q20C4T0V
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM25368
PNG
((3R)-oxepan-3-yl N-[(2S,3R)-3-hydroxy-4-[(4-methox...)
Show SMILES [H][C@]1(CCCCOC1)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C28H40N2O7S/c1-21(2)18-30(38(33,34)25-14-12-23(35-3)13-15-25)19-27(31)26(17-22-9-5-4-6-10-22)29-28(32)37-24-11-7-8-16-36-20-24/h4-6,9-10,12-15,21,24,26-27,31H,7-8,11,16-20H2,1-3H3,(H,29,32)/t24-,26+,27-/m1/s1
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0.810 -51.9n/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 51: 6021-33 (2008)


Article DOI: 10.1021/jm8004543
BindingDB Entry DOI: 10.7270/Q2G15Z51
More data for this
Ligand-Target Pair
HIV-1 Protease


(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 -51.9n/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
HIV-1 Protease


(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
PDB
MMDB

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
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
HIV-1 Protease


(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
PDB
MMDB

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
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
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