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Compile Data Set for Download or QSAR

Found 152 hits with Last Name = 'hazen' and Initial = 'rj'   
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
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM4690
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccc(OCc2ccccn2)cc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2OCOc2c1 |r|
Show InChI InChI=1S/C34H41N3O10S/c1-22(2)17-37(48(40,41)26-10-11-30-31(16-26)46-21-45-30)18-29(38)28(36-34(39)47-32-20-44-33-27(32)12-14-42-33)15-23-6-8-25(9-7-23)43-19-24-5-3-4-13-35-24/h3-11,13,16,22,27-29,32-33,38H,12,14-15,17-21H2,1-2H3,(H,36,39)/t27-,28-,29+,32-,33+/m0/s1
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0.00000600n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]GW0385 from HIV1 protease


Bioorg Med Chem Lett 16: 1788-94 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.035
BindingDB Entry DOI: 10.7270/Q2WS8V1F
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM4696
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)(C)CCCCNC(=O)OC)S(=O)(=O)c1ccc2OCOc2c1 |r|
Show InChI InChI=1S/C34H47N3O11S/c1-34(2,14-7-8-15-35-32(39)43-3)21-37(49(41,42)24-11-12-28-29(18-24)47-22-46-28)19-27(38)26(17-23-9-5-4-6-10-23)36-33(40)48-30-20-45-31-25(30)13-16-44-31/h4-6,9-12,18,25-27,30-31,38H,7-8,13-17,19-22H2,1-3H3,(H,35,39)(H,36,40)/t25-,26-,27+,30-,31+/m0/s1
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0.0000140 -80.4n/an/an/an/an/a5.530



GlaxoSmithKline



Assay Description
The method was a competitive displacement assay used to determine binding affinities of other inhibitors relative to that of GW0385. The inhibitor of...


Bioorg Med Chem Lett 14: 959-63 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.008
BindingDB Entry DOI: 10.7270/Q21V5C57
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM4685
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@]12OCC[C@@]1([H])[C@H](CO2)OC(=O)N[C@@H](Cc1ccc(OCc2csc(C)n2)cc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2OCOc2c1 |r|
Show InChI InChI=1S/C33H41N3O10S2/c1-20(2)14-36(48(39,40)25-8-9-29-30(13-25)45-19-44-29)15-28(37)27(35-33(38)46-31-17-43-32-26(31)10-11-41-32)12-22-4-6-24(7-5-22)42-16-23-18-47-21(3)34-23/h4-9,13,18,20,26-28,31-32,37H,10-12,14-17,19H2,1-3H3,(H,35,38)/t26-,27-,28+,31-,32+/m0/s1
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0.0000150n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]GW0385 from HIV1 protease


Bioorg Med Chem Lett 16: 1788-94 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.035
BindingDB Entry DOI: 10.7270/Q2WS8V1F
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM4699
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)(C)CCCNC(=O)NC)S(=O)(=O)c1ccc2OCOc2c1 |r|
Show InChI InChI=1S/C33H46N4O10S/c1-33(2,13-7-14-35-31(39)34-3)20-37(48(41,42)23-10-11-27-28(17-23)46-21-45-27)18-26(38)25(16-22-8-5-4-6-9-22)36-32(40)47-29-19-44-30-24(29)12-15-43-30/h4-6,8-11,17,24-26,29-30,38H,7,12-16,18-21H2,1-3H3,(H,36,40)(H2,34,35,39)/t24-,25-,26+,29-,30+/m0/s1
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0.0000480 -77.3n/an/an/an/an/a5.530



GlaxoSmithKline



Assay Description
The method was a competitive displacement assay used to determine binding affinities of other inhibitors relative to that of GW0385. The inhibitor of...


Bioorg Med Chem Lett 14: 959-63 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.008
BindingDB Entry DOI: 10.7270/Q21V5C57
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM4698
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)(C)CCCNC(C)=O)S(=O)(=O)c1ccc2OCOc2c1 |r|
Show InChI InChI=1S/C33H45N3O10S/c1-22(37)34-14-7-13-33(2,3)20-36(47(40,41)24-10-11-28-29(17-24)45-21-44-28)18-27(38)26(16-23-8-5-4-6-9-23)35-32(39)46-30-19-43-31-25(30)12-15-42-31/h4-6,8-11,17,25-27,30-31,38H,7,12-16,18-21H2,1-3H3,(H,34,37)(H,35,39)/t25-,26-,27+,30-,31+/m0/s1
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0.0000540 -77.0n/an/an/an/an/a5.530



GlaxoSmithKline



Assay Description
The method was a competitive displacement assay used to determine binding affinities of other inhibitors relative to that of GW0385. The inhibitor of...


Bioorg Med Chem Lett 14: 959-63 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.008
BindingDB Entry DOI: 10.7270/Q21V5C57
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM4700
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)(C)CCCNS(C)(=O)=O)S(=O)(=O)c1ccc2OCOc2c1 |r|
Show InChI InChI=1S/C32H45N3O11S2/c1-32(2,13-7-14-33-47(3,38)39)20-35(48(40,41)23-10-11-27-28(17-23)45-21-44-27)18-26(36)25(16-22-8-5-4-6-9-22)34-31(37)46-29-19-43-30-24(29)12-15-42-30/h4-6,8-11,17,24-26,29-30,33,36H,7,12-16,18-21H2,1-3H3,(H,34,37)/t24-,25-,26+,29-,30+/m0/s1
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0.0000580 -76.8n/an/an/an/an/a5.530



GlaxoSmithKline



Assay Description
The method was a competitive displacement assay used to determine binding affinities of other inhibitors relative to that of GW0385. The inhibitor of...


Bioorg Med Chem Lett 14: 959-63 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.008
BindingDB Entry DOI: 10.7270/Q21V5C57
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM4691
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)(C)CCCN)S(=O)(=O)c1ccc2OCOc2c1 |r|
Show InChI InChI=1S/C31H43N3O9S/c1-31(2,12-6-13-32)19-34(44(37,38)22-9-10-26-27(16-22)42-20-41-26)17-25(35)24(15-21-7-4-3-5-8-21)33-30(36)43-28-18-40-29-23(28)11-14-39-29/h3-5,7-10,16,23-25,28-29,35H,6,11-15,17-20,32H2,1-2H3,(H,33,36)/t23-,24-,25+,28-,29+/m0/s1
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0.0000610 -76.7n/an/an/an/an/a5.530



GlaxoSmithKline



Assay Description
The method was a competitive displacement assay used to determine binding affinities of other inhibitors relative to that of GW0385. The inhibitor of...


Bioorg Med Chem Lett 14: 959-63 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.008
BindingDB Entry DOI: 10.7270/Q21V5C57
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM4697
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)(C)CCCCCNC(=O)OC)S(=O)(=O)c1ccc2OCOc2c1 |r|
Show InChI InChI=1S/C35H49N3O11S/c1-35(2,15-8-5-9-16-36-33(40)44-3)22-38(50(42,43)25-12-13-29-30(19-25)48-23-47-29)20-28(39)27(18-24-10-6-4-7-11-24)37-34(41)49-31-21-46-32-26(31)14-17-45-32/h4,6-7,10-13,19,26-28,31-32,39H,5,8-9,14-18,20-23H2,1-3H3,(H,36,40)(H,37,41)/t26-,27-,28+,31-,32+/m0/s1
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0.000120 -75.0n/an/an/an/an/a5.530



GlaxoSmithKline



Assay Description
The method was a competitive displacement assay used to determine binding affinities of other inhibitors relative to that of GW0385. The inhibitor of...


Bioorg Med Chem Lett 14: 959-63 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.008
BindingDB Entry DOI: 10.7270/Q21V5C57
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM4695
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)(C)CCNC(=O)OC)S(=O)(=O)c1ccc2OCOc2c1 |r|
Show InChI InChI=1S/C32H43N3O11S/c1-32(2,12-13-33-30(37)41-3)19-35(47(39,40)22-9-10-26-27(16-22)45-20-44-26)17-25(36)24(15-21-7-5-4-6-8-21)34-31(38)46-28-18-43-29-23(28)11-14-42-29/h4-10,16,23-25,28-29,36H,11-15,17-20H2,1-3H3,(H,33,37)(H,34,38)/t23-,24-,25+,28-,29+/m0/s1
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0.000160 -74.3n/an/an/an/an/a5.530



GlaxoSmithKline



Assay Description
The method was a competitive displacement assay used to determine binding affinities of other inhibitors relative to that of GW0385. The inhibitor of...


Bioorg Med Chem Lett 14: 959-63 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.008
BindingDB Entry DOI: 10.7270/Q21V5C57
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM4693
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)(C)CCCNC(=O)OC)S(=O)(=O)c1cccc(N)c1 |r|
Show InChI InChI=1S/C32H46N4O9S/c1-32(2,14-8-15-34-30(38)42-3)21-36(46(40,41)24-12-7-11-23(33)18-24)19-27(37)26(17-22-9-5-4-6-10-22)35-31(39)45-28-20-44-29-25(28)13-16-43-29/h4-7,9-12,18,25-29,37H,8,13-17,19-21,33H2,1-3H3,(H,34,38)(H,35,39)/t25-,26-,27+,28-,29+/m0/s1
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0.000210 -73.6n/an/an/an/an/a5.530



GlaxoSmithKline



Assay Description
The method was a competitive displacement assay used to determine binding affinities of other inhibitors relative to that of GW0385. The inhibitor of...


Bioorg Med Chem Lett 14: 959-63 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.008
BindingDB Entry DOI: 10.7270/Q21V5C57
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM4692
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)(C)CCCNC(=O)OC)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C32H46N4O9S/c1-32(2,15-7-16-34-30(38)42-3)21-36(46(40,41)24-12-10-23(33)11-13-24)19-27(37)26(18-22-8-5-4-6-9-22)35-31(39)45-28-20-44-29-25(28)14-17-43-29/h4-6,8-13,25-29,37H,7,14-21,33H2,1-3H3,(H,34,38)(H,35,39)/t25-,26-,27+,28-,29+/m0/s1
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0.000260 -73.0n/an/an/an/an/a5.530



GlaxoSmithKline



Assay Description
The method was a competitive displacement assay used to determine binding affinities of other inhibitors relative to that of GW0385. The inhibitor of...


Bioorg Med Chem Lett 14: 959-63 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.008
BindingDB Entry DOI: 10.7270/Q21V5C57
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM4694
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)(C)CCCNC(=O)OC)S(=O)(=O)c1ccc2OCOc2c1 |r|
Show InChI InChI=1S/C33H45N3O11S/c1-33(2,13-7-14-34-31(38)42-3)20-36(48(40,41)23-10-11-27-28(17-23)46-21-45-27)18-26(37)25(16-22-8-5-4-6-9-22)35-32(39)47-29-19-44-30-24(29)12-15-43-30/h4-6,8-11,17,24-26,29-30,37H,7,12-16,18-21H2,1-3H3,(H,34,38)(H,35,39)/t24-,25-,26+,29-,30+/m0/s1
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0.000520 -71.3n/an/an/an/an/a5.530



GlaxoSmithKline



Assay Description
The method was a competitive displacement assay used to determine binding affinities of other inhibitors relative to that of GW0385. The inhibitor of...


Bioorg Med Chem Lett 14: 959-63 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.008
BindingDB Entry DOI: 10.7270/Q21V5C57
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9182
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(OC1CCCCC1)S(=O)(=O)c1ccc2OCCOc2c1 |r|
Show InChI InChI=1S/C31H40N2O10S/c34-26(25(17-21-7-3-1-4-8-21)32-31(35)42-29-20-41-30-24(29)13-14-40-30)19-33(43-22-9-5-2-6-10-22)44(36,37)23-11-12-27-28(18-23)39-16-15-38-27/h1,3-4,7-8,11-12,18,22,24-26,29-30,34H,2,5-6,9-10,13-17,19-20H2,(H,32,35)/t24-,25-,26+,29-,30+/m0/s1
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<0.00500n/a 3n/an/an/an/an/an/a



GlaxoSmithKline



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


Bioorg Med Chem Lett 15: 3560-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.101
BindingDB Entry DOI: 10.7270/Q2F769SC
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9180
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(OC1CCCCC1)S(=O)(=O)c1ccc(O)cc1 |r|
Show InChI InChI=1S/C29H38N2O9S/c32-21-11-13-23(14-12-21)41(35,36)31(40-22-9-5-2-6-10-22)18-26(33)25(17-20-7-3-1-4-8-20)30-29(34)39-27-19-38-28-24(27)15-16-37-28/h1,3-4,7-8,11-14,22,24-28,32-33H,2,5-6,9-10,15-19H2,(H,30,34)/t24-,25-,26+,27-,28+/m0/s1
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<0.00500n/a 5n/an/an/an/an/an/a



GlaxoSmithKline



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


Bioorg Med Chem Lett 15: 3560-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.101
BindingDB Entry DOI: 10.7270/Q2F769SC
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9171
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(OC1CCCC1)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C29H38N2O9S/c1-36-21-11-13-23(14-12-21)41(34,35)31(40-22-9-5-6-10-22)18-26(32)25(17-20-7-3-2-4-8-20)30-29(33)39-27-19-38-28-24(27)15-16-37-28/h2-4,7-8,11-14,22,24-28,32H,5-6,9-10,15-19H2,1H3,(H,30,33)/t24-,25-,26+,27-,28+/m0/s1
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<0.00500<-64.5 6n/an/an/an/a6.825



GlaxoSmithKline



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


Bioorg Med Chem Lett 15: 3560-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.101
BindingDB Entry DOI: 10.7270/Q2F769SC
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9175
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@]12OCC[C@@]1([H])[C@H](CO2)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(OC1CCCC1)S(=O)(=O)c1ccc2OCOc2c1 |r|
Show InChI InChI=1S/C29H36N2O10S/c32-24(16-31(41-20-8-4-5-9-20)42(34,35)21-10-11-25-26(15-21)39-18-38-25)23(14-19-6-2-1-3-7-19)30-29(33)40-27-17-37-28-22(27)12-13-36-28/h1-3,6-7,10-11,15,20,22-24,27-28,32H,4-5,8-9,12-14,16-18H2,(H,30,33)/t22-,23-,24+,27-,28+/m0/s1
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<0.00500n/a 7n/an/an/an/an/an/a



GlaxoSmithKline



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


Bioorg Med Chem Lett 15: 3560-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.101
BindingDB Entry DOI: 10.7270/Q2F769SC
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9176
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(OC1CCCC1)S(=O)(=O)c1ccc2OCCOc2c1 |r|
Show InChI InChI=1S/C30H38N2O10S/c33-25(24(16-20-6-2-1-3-7-20)31-30(34)41-28-19-40-29-23(28)12-13-39-29)18-32(42-21-8-4-5-9-21)43(35,36)22-10-11-26-27(17-22)38-15-14-37-26/h1-3,6-7,10-11,17,21,23-25,28-29,33H,4-5,8-9,12-16,18-19H2,(H,31,34)/t23-,24-,25+,28-,29+/m0/s1
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<0.00500n/a 7n/an/an/an/an/an/a



GlaxoSmithKline



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


Bioorg Med Chem Lett 15: 3560-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.101
BindingDB Entry DOI: 10.7270/Q2F769SC
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9173
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(OC1CCCC1)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C28H37N3O8S/c29-20-10-12-22(13-11-20)40(34,35)31(39-21-8-4-5-9-21)17-25(32)24(16-19-6-2-1-3-7-19)30-28(33)38-26-18-37-27-23(26)14-15-36-27/h1-3,6-7,10-13,21,23-27,32H,4-5,8-9,14-18,29H2,(H,30,33)/t23-,24-,25+,26-,27+/m0/s1
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<0.00500n/a 9n/an/an/an/an/an/a



GlaxoSmithKline



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


Bioorg Med Chem Lett 15: 3560-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.101
BindingDB Entry DOI: 10.7270/Q2F769SC
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9178
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(OC1CCCCC1)S(=O)(=O)c1cccc(N)c1 |r|
Show InChI InChI=1S/C29H39N3O8S/c30-21-10-7-13-23(17-21)41(35,36)32(40-22-11-5-2-6-12-22)18-26(33)25(16-20-8-3-1-4-9-20)31-29(34)39-27-19-38-28-24(27)14-15-37-28/h1,3-4,7-10,13,17,22,24-28,33H,2,5-6,11-12,14-16,18-19,30H2,(H,31,34)/t24-,25-,26+,27-,28+/m0/s1
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0.00500n/a 11n/an/an/an/an/an/a



GlaxoSmithKline



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


Bioorg Med Chem Lett 15: 3560-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.101
BindingDB Entry DOI: 10.7270/Q2F769SC
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9174
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@]12OCC[C@@]1([H])[C@H](CO2)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(OC1CCCC1)S(=O)(=O)c1ccc(O)cc1 |r|
Show InChI InChI=1S/C28H36N2O9S/c31-20-10-12-22(13-11-20)40(34,35)30(39-21-8-4-5-9-21)17-25(32)24(16-19-6-2-1-3-7-19)29-28(33)38-26-18-37-27-23(26)14-15-36-27/h1-3,6-7,10-13,21,23-27,31-32H,4-5,8-9,14-18H2,(H,29,33)/t23-,24-,25+,26-,27+/m0/s1
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<0.00500n/a 12n/an/an/an/an/an/a



GlaxoSmithKline



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


Bioorg Med Chem Lett 15: 3560-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.101
BindingDB Entry DOI: 10.7270/Q2F769SC
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9181
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(OC1CCCCC1)S(=O)(=O)c1ccc2OCOc2c1 |r|
Show InChI InChI=1S/C30H38N2O10S/c33-25(24(15-20-7-3-1-4-8-20)31-30(34)41-28-18-38-29-23(28)13-14-37-29)17-32(42-21-9-5-2-6-10-21)43(35,36)22-11-12-26-27(16-22)40-19-39-26/h1,3-4,7-8,11-12,16,21,23-25,28-29,33H,2,5-6,9-10,13-15,17-19H2,(H,31,34)/t23-,24-,25+,28-,29+/m0/s1
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<0.00500n/a 13n/an/an/an/an/an/a



GlaxoSmithKline



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


Bioorg Med Chem Lett 15: 3560-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.101
BindingDB Entry DOI: 10.7270/Q2F769SC
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9172
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(OC1CCCC1)S(=O)(=O)c1cccc(N)c1 |r|
Show InChI InChI=1S/C28H37N3O8S/c29-20-9-6-12-22(16-20)40(34,35)31(39-21-10-4-5-11-21)17-25(32)24(15-19-7-2-1-3-8-19)30-28(33)38-26-18-37-27-23(26)13-14-36-27/h1-3,6-9,12,16,21,23-27,32H,4-5,10-11,13-15,17-18,29H2,(H,30,33)/t23-,24-,25+,26-,27+/m0/s1
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<0.00500n/a 17n/an/an/an/an/an/a



GlaxoSmithKline



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


Bioorg Med Chem Lett 15: 3560-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.101
BindingDB Entry DOI: 10.7270/Q2F769SC
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9177
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(OC1CCCCC1)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C30H40N2O9S/c1-37-22-12-14-24(15-13-22)42(35,36)32(41-23-10-6-3-7-11-23)19-27(33)26(18-21-8-4-2-5-9-21)31-30(34)40-28-20-39-29-25(28)16-17-38-29/h2,4-5,8-9,12-15,23,25-29,33H,3,6-7,10-11,16-20H2,1H3,(H,31,34)/t25-,26-,27+,28-,29+/m0/s1
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<0.00500n/a 20n/an/an/an/an/an/a



GlaxoSmithKline



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


Bioorg Med Chem Lett 15: 3560-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.101
BindingDB Entry DOI: 10.7270/Q2F769SC
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9170
PNG
((2S)-N-[(2S,3R)-4-[(cyclopentyloxy)(4-methoxybenze...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc2ccccc2n1)C(N)=O)OC1CCCC1 |r|
Show InChI InChI=1S/C35H39N5O8S/c1-47-25-16-18-27(19-17-25)49(45,46)40(48-26-12-6-7-13-26)22-31(41)30(21-23-9-3-2-4-10-23)38-35(44)32(33(36)42)39-34(43)29-20-15-24-11-5-8-14-28(24)37-29/h2-5,8-11,14-20,26,30-32,41H,6-7,12-13,21-22H2,1H3,(H2,36,42)(H,38,44)(H,39,43)/t30-,31+,32-/m0/s1
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<0.00500<-64.5 24n/an/an/an/a6.825



GlaxoSmithKline



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


Bioorg Med Chem Lett 15: 3560-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.101
BindingDB Entry DOI: 10.7270/Q2F769SC
More data for this
Ligand-Target Pair
HIV-1 Protease


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



GlaxoSmithKline



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


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


Article DOI: 10.1016/j.bmc.2008.01.011
BindingDB Entry DOI: 10.7270/Q2X63K5G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9179
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(OC1CCCCC1)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C29H39N3O8S/c30-21-11-13-23(14-12-21)41(35,36)32(40-22-9-5-2-6-10-22)18-26(33)25(17-20-7-3-1-4-8-20)31-29(34)39-27-19-38-28-24(27)15-16-37-28/h1,3-4,7-8,11-14,22,24-28,33H,2,5-6,9-10,15-19,30H2,(H,31,34)/t24-,25-,26+,27-,28+/m0/s1
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0.0180n/a 8n/an/an/an/an/an/a



GlaxoSmithKline



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


Bioorg Med Chem Lett 15: 3560-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.101
BindingDB Entry DOI: 10.7270/Q2F769SC
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9192
PNG
((2R,4S)-5-[(3S,5R)-3,5-dibenzyl-2-oxopyrrolidin-1-...)
Show SMILES O[C@@H](C[C@@H](Cc1ccc(OCC(=O)N2CCOCC2)cc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)CN1[C@@H](Cc2ccccc2)C[C@H](Cc2ccccc2)C1=O |r|
Show InChI InChI=1S/C45H51N3O7/c49-38(29-48-37(25-32-11-5-2-6-12-32)26-36(45(48)53)24-31-9-3-1-4-10-31)27-35(44(52)46-43-40-14-8-7-13-34(40)28-41(43)50)23-33-15-17-39(18-16-33)55-30-42(51)47-19-21-54-22-20-47/h1-18,35-38,41,43,49-50H,19-30H2,(H,46,52)/t35-,36+,37+,38+,41-,43+/m1/s1
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0.0200 -61.1 63n/an/an/an/a6.425



GlaxoSmithKline



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


Bioorg Med Chem Lett 15: 81-4 (2005)


Article DOI: 10.1016/j.bmcl.2004.10.029
BindingDB Entry DOI: 10.7270/Q29G5K1M
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9195
PNG
((2R,4S)-5-[(3S,5R)-3,5-dibenzyl-2-oxopyrrolidin-1-...)
Show SMILES COCCOCCOc1ccc(C[C@H](C[C@H](O)CN2[C@@H](Cc3ccccc3)C[C@H](Cc3ccccc3)C2=O)C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)cc1 |r|
Show InChI InChI=1S/C44H52N2O7/c1-51-20-21-52-22-23-53-39-18-16-33(17-19-39)24-35(43(49)45-42-40-15-9-8-14-34(40)29-41(42)48)28-38(47)30-46-37(26-32-12-6-3-7-13-32)27-36(44(46)50)25-31-10-4-2-5-11-31/h2-19,35-38,41-42,47-48H,20-30H2,1H3,(H,45,49)/t35-,36+,37+,38+,41-,42+/m1/s1
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0.0200 -61.1 93n/an/an/an/a6.425



GlaxoSmithKline



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


Bioorg Med Chem Lett 15: 81-4 (2005)


Article DOI: 10.1016/j.bmcl.2004.10.029
BindingDB Entry DOI: 10.7270/Q29G5K1M
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9190
PNG
((2R,4S)-5-[(3S,5R)-3,5-dibenzyl-2-oxopyrrolidin-1-...)
Show SMILES OCCOc1ccc(C[C@H](C[C@H](O)CN2[C@@H](Cc3ccccc3)C[C@H](Cc3ccccc3)C2=O)C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)cc1 |r|
Show InChI InChI=1S/C41H46N2O6/c44-19-20-49-36-17-15-30(16-18-36)21-32(40(47)42-39-37-14-8-7-13-31(37)26-38(39)46)25-35(45)27-43-34(23-29-11-5-2-6-12-29)24-33(41(43)48)22-28-9-3-1-4-10-28/h1-18,32-35,38-39,44-46H,19-27H2,(H,42,47)/t32-,33+,34+,35+,38-,39+/m1/s1
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0.0200 -61.1 94n/an/an/an/a6.425



GlaxoSmithKline



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


Bioorg Med Chem Lett 15: 81-4 (2005)


Article DOI: 10.1016/j.bmcl.2004.10.029
BindingDB Entry DOI: 10.7270/Q29G5K1M
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM520
PNG
(1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[...)
Show SMILES CC(C)[C@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1 |r|
Show InChI InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32-,33-/m0/s1
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0.0200 -61.1n/an/an/an/an/a6.425



GlaxoSmithKline



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


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


Article DOI: 10.1016/j.bmc.2008.01.011
BindingDB Entry DOI: 10.7270/Q2X63K5G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM577
PNG
((3S)-oxolan-3-yl N-[(2S,3R)-4-[(4-aminobenzene)(2-...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)/t21-,23-,24+/m0/s1
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0.0400 -59.3 150n/an/an/an/a6.825



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


Bioorg Med Chem Lett 15: 3560-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.101
BindingDB Entry DOI: 10.7270/Q2F769SC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM577
PNG
((3S)-oxolan-3-yl N-[(2S,3R)-4-[(4-aminobenzene)(2-...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)/t21-,23-,24+/m0/s1
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0.0400 -59.3 150n/an/an/an/a6.425



GlaxoSmithKline



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


Bioorg Med Chem Lett 15: 81-4 (2005)


Article DOI: 10.1016/j.bmcl.2004.10.029
BindingDB Entry DOI: 10.7270/Q29G5K1M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM577
PNG
((3S)-oxolan-3-yl N-[(2S,3R)-4-[(4-aminobenzene)(2-...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)/t21-,23-,24+/m0/s1
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0.0400 -59.3n/an/an/an/an/a6.425



GlaxoSmithKline



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


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


Article DOI: 10.1016/j.bmc.2008.01.011
BindingDB Entry DOI: 10.7270/Q2X63K5G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM519
PNG
((2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarba...)
Show SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc3ccccc3n1)[C@@H](C2)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1
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0.0400 -59.3n/an/an/an/an/a6.425



GlaxoSmithKline



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


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


Article DOI: 10.1016/j.bmc.2008.01.011
BindingDB Entry DOI: 10.7270/Q2X63K5G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9197
PNG
((2R,4S)-5-[(3S,5R)-3,5-dibenzyl-2-oxopyrrolidin-1-...)
Show SMILES CN1CCN(CC1)C(=O)COc1ccc(C[C@H](C[C@H](O)CN2[C@@H](Cc3ccccc3)C[C@H](Cc3ccccc3)C2=O)C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)cc1 |r|
Show InChI InChI=1S/C46H54N4O6/c1-48-20-22-49(23-21-48)43(53)31-56-40-18-16-34(17-19-40)24-36(45(54)47-44-41-15-9-8-14-35(41)29-42(44)52)28-39(51)30-50-38(26-33-12-6-3-7-13-33)27-37(46(50)55)25-32-10-4-2-5-11-32/h2-19,36-39,42,44,51-52H,20-31H2,1H3,(H,47,54)/t36-,37+,38+,39+,42-,44+/m1/s1
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0.0500 -58.8 130n/an/an/an/a6.425



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


Bioorg Med Chem Lett 15: 81-4 (2005)


Article DOI: 10.1016/j.bmcl.2004.10.029
BindingDB Entry DOI: 10.7270/Q29G5K1M
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9196
PNG
(2-{4-[(2R)-2-[(2S)-3-[(3S,5R)-3,5-dibenzyl-2-oxopy...)
Show SMILES O[C@@H](C[C@@H](Cc1ccc(OCCOC(=O)N2CCOCC2)cc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)CN1[C@@H](Cc2ccccc2)C[C@H](Cc2ccccc2)C1=O |r|
Show InChI InChI=1S/C46H53N3O8/c50-39(31-49-38(27-33-11-5-2-6-12-33)28-37(45(49)53)26-32-9-3-1-4-10-32)29-36(44(52)47-43-41-14-8-7-13-35(41)30-42(43)51)25-34-15-17-40(18-16-34)56-23-24-57-46(54)48-19-21-55-22-20-48/h1-18,36-39,42-43,50-51H,19-31H2,(H,47,52)/t36-,37+,38+,39+,42-,43+/m1/s1
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0.0500 -58.8 240n/an/an/an/a6.425



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


Bioorg Med Chem Lett 15: 81-4 (2005)


Article DOI: 10.1016/j.bmcl.2004.10.029
BindingDB Entry DOI: 10.7270/Q29G5K1M
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9183
PNG
((2R,4S)-2-benzyl-5-[(3S,5R)-3,5-dibenzyl-2-oxopyrr...)
Show SMILES O[C@@H](C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)CN1[C@@H](Cc2ccccc2)C[C@H](Cc2ccccc2)C1=O |r|
Show InChI InChI=1S/C39H42N2O4/c42-34(26-41-33(22-29-16-8-3-9-17-29)23-32(39(41)45)21-28-14-6-2-7-15-28)24-31(20-27-12-4-1-5-13-27)38(44)40-37-35-19-11-10-18-30(35)25-36(37)43/h1-19,31-34,36-37,42-43H,20-26H2,(H,40,44)/t31-,32+,33+,34+,36-,37+/m1/s1
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0.0500 -58.8 720n/an/an/an/a6.425



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


Bioorg Med Chem Lett 15: 81-4 (2005)


Article DOI: 10.1016/j.bmcl.2004.10.029
BindingDB Entry DOI: 10.7270/Q29G5K1M
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9183
PNG
((2R,4S)-2-benzyl-5-[(3S,5R)-3,5-dibenzyl-2-oxopyrr...)
Show SMILES O[C@@H](C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)CN1[C@@H](Cc2ccccc2)C[C@H](Cc2ccccc2)C1=O |r|
Show InChI InChI=1S/C39H42N2O4/c42-34(26-41-33(22-29-16-8-3-9-17-29)23-32(39(41)45)21-28-14-6-2-7-15-28)24-31(20-27-12-4-1-5-13-27)38(44)40-37-35-19-11-10-18-30(35)25-36(37)43/h1-19,31-34,36-37,42-43H,20-26H2,(H,40,44)/t31-,32+,33+,34+,36-,37+/m1/s1
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0.0500 -58.8n/an/an/an/an/a6.425



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


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


Article DOI: 10.1016/j.bmc.2008.01.011
BindingDB Entry DOI: 10.7270/Q2X63K5G
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9186
PNG
((2R,4S)-5-[(3S,5R)-3,5-dibenzyl-2-oxopyrrolidin-1-...)
Show SMILES O[C@@H](C[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)CN1[C@@H](Cc2ccccc2)C[C@H](Cc2ccccc2)C1=O |r|
Show InChI InChI=1S/C39H42N2O5/c42-33-17-15-28(16-18-33)19-30(38(45)40-37-35-14-8-7-13-29(35)24-36(37)44)23-34(43)25-41-32(21-27-11-5-2-6-12-27)22-31(39(41)46)20-26-9-3-1-4-10-26/h1-18,30-32,34,36-37,42-44H,19-25H2,(H,40,45)/t30-,31+,32+,34+,36-,37+/m1/s1
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0.0600 -58.3 320n/an/an/an/a6.425



GlaxoSmithKline



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


Bioorg Med Chem Lett 15: 81-4 (2005)


Article DOI: 10.1016/j.bmcl.2004.10.029
BindingDB Entry DOI: 10.7270/Q29G5K1M
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9198
PNG
((2R,4S)-2-{[4-(carbamoylmethoxy)phenyl]methyl}-5-[...)
Show SMILES NC(=O)COc1ccc(C[C@H](C[C@H](O)CN2[C@@H](Cc3ccccc3)C[C@H](Cc3ccccc3)C2=O)C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)cc1 |r|
Show InChI InChI=1S/C41H45N3O6/c42-38(47)26-50-35-17-15-29(16-18-35)19-31(40(48)43-39-36-14-8-7-13-30(36)24-37(39)46)23-34(45)25-44-33(21-28-11-5-2-6-12-28)22-32(41(44)49)20-27-9-3-1-4-10-27/h1-18,31-34,37,39,45-46H,19-26H2,(H2,42,47)(H,43,48)/t31-,32+,33+,34+,37-,39+/m1/s1
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0.0700 -58.0 360n/an/an/an/a6.425



GlaxoSmithKline



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


Bioorg Med Chem Lett 15: 81-4 (2005)


Article DOI: 10.1016/j.bmcl.2004.10.029
BindingDB Entry DOI: 10.7270/Q29G5K1M
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9194
PNG
((2R,4S)-5-[(3S,5R)-3,5-dibenzyl-2-oxopyrrolidin-1-...)
Show SMILES O[C@@H](C[C@@H](Cc1ccc(OCc2ccccn2)cc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)CN1[C@@H](Cc2ccccc2)C[C@H](Cc2ccccc2)C1=O |r|
Show InChI InChI=1S/C45H47N3O5/c49-39(29-48-38(25-32-13-5-2-6-14-32)26-36(45(48)52)24-31-11-3-1-4-12-31)27-35(44(51)47-43-41-17-8-7-15-34(41)28-42(43)50)23-33-18-20-40(21-19-33)53-30-37-16-9-10-22-46-37/h1-22,35-36,38-39,42-43,49-50H,23-30H2,(H,47,51)/t35-,36+,38+,39+,42-,43+/m1/s1
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0.0700 -58.0 380n/an/an/an/a6.425



GlaxoSmithKline



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


Bioorg Med Chem Lett 15: 81-4 (2005)


Article DOI: 10.1016/j.bmcl.2004.10.029
BindingDB Entry DOI: 10.7270/Q29G5K1M
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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0.0700 -58.0n/an/an/an/an/a6.425



GlaxoSmithKline



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


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


Article DOI: 10.1016/j.bmc.2008.01.011
BindingDB Entry DOI: 10.7270/Q2X63K5G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9169
PNG
(N-alkoxysulfonamide analog 9 | N-alkoxysulfonamide...)
Show SMILES COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(OC1CCCC1)S(=O)(=O)c1ccc(OC)cc1)C(C)(C)C |r|
Show InChI InChI=1S/C30H43N3O8S/c1-30(2,3)27(32-29(36)40-5)28(35)31-25(19-21-11-7-6-8-12-21)26(34)20-33(41-23-13-9-10-14-23)42(37,38)24-17-15-22(39-4)16-18-24/h6-8,11-12,15-18,23,25-27,34H,9-10,13-14,19-20H2,1-5H3,(H,31,35)(H,32,36)/t25-,26+,27+/m0/s1
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0.0900 -57.3 203n/an/an/an/a6.825



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


Bioorg Med Chem Lett 15: 3560-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.101
BindingDB Entry DOI: 10.7270/Q2F769SC
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9193
PNG
(pyrrolidinone based inhibitor 1k)
Show SMILES O[C@@H](C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)CN1[C@@H](Cc2ccc(OCC(=O)N3CCOCC3)cc2)C[C@H](Cc2ccccc2)C1=O |r|
Show InChI InChI=1S/C45H51N3O7/c49-38(27-35(23-31-9-3-1-4-10-31)44(52)46-43-40-14-8-7-13-34(40)28-41(43)50)29-48-37(26-36(45(48)53)24-32-11-5-2-6-12-32)25-33-15-17-39(18-16-33)55-30-42(51)47-19-21-54-22-20-47/h1-18,35-38,41,43,49-50H,19-30H2,(H,46,52)/t35-,36+,37+,38+,41-,43+/m1/s1
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0.100 -57.1 200n/an/an/an/a6.425



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


Bioorg Med Chem Lett 15: 81-4 (2005)


Article DOI: 10.1016/j.bmcl.2004.10.029
BindingDB Entry DOI: 10.7270/Q29G5K1M
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9184
PNG
((2R,4S)-2-[(4-benzylphenyl)methyl]-5-[(3S,5R)-3,5-...)
Show SMILES O[C@@H](C[C@@H](Cc1ccc(Cc2ccccc2)cc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)CN1[C@@H](Cc2ccccc2)C[C@H](Cc2ccccc2)C1=O |r|
Show InChI InChI=1S/C46H48N2O4/c49-41(31-48-40(27-34-16-8-3-9-17-34)28-39(46(48)52)26-33-14-6-2-7-15-33)29-38(45(51)47-44-42-19-11-10-18-37(42)30-43(44)50)25-36-22-20-35(21-23-36)24-32-12-4-1-5-13-32/h1-23,38-41,43-44,49-50H,24-31H2,(H,47,51)/t38-,39+,40+,41+,43-,44+/m1/s1
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0.110 -56.8 920n/an/an/an/a6.425



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


Bioorg Med Chem Lett 15: 81-4 (2005)


Article DOI: 10.1016/j.bmcl.2004.10.029
BindingDB Entry DOI: 10.7270/Q29G5K1M
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9187
PNG
((2R,4S)-2-benzyl-5-[(3S,5R)-3-benzyl-5-[(4-hydroxy...)
Show SMILES O[C@@H](C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)CN1[C@@H](Cc2ccc(O)cc2)C[C@H](Cc2ccccc2)C1=O |r|
Show InChI InChI=1S/C39H42N2O5/c42-33-17-15-28(16-18-33)21-32-22-31(20-27-11-5-2-6-12-27)39(46)41(32)25-34(43)23-30(19-26-9-3-1-4-10-26)38(45)40-37-35-14-8-7-13-29(35)24-36(37)44/h1-18,30-32,34,36-37,42-44H,19-25H2,(H,40,45)/t30-,31+,32+,34+,36-,37+/m1/s1
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0.130 -56.4 200n/an/an/an/a6.425



GlaxoSmithKline



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


Bioorg Med Chem Lett 15: 81-4 (2005)


Article DOI: 10.1016/j.bmcl.2004.10.029
BindingDB Entry DOI: 10.7270/Q29G5K1M
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9185
PNG
((2R,4S)-2-benzyl-5-[(3S,5R)-3-benzyl-5-[(4-benzylp...)
Show SMILES O[C@@H](C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)CN1[C@@H](Cc2ccc(Cc3ccccc3)cc2)C[C@H](Cc2ccccc2)C1=O |r|
Show InChI InChI=1S/C46H48N2O4/c49-41(29-38(25-33-14-6-2-7-15-33)45(51)47-44-42-19-11-10-18-37(42)30-43(44)50)31-48-40(28-39(46(48)52)26-34-16-8-3-9-17-34)27-36-22-20-35(21-23-36)24-32-12-4-1-5-13-32/h1-23,38-41,43-44,49-50H,24-31H2,(H,47,51)/t38-,39+,40+,41+,43-,44+/m1/s1
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0.130 -56.4 550n/an/an/an/a6.425



GlaxoSmithKline



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


Bioorg Med Chem Lett 15: 81-4 (2005)


Article DOI: 10.1016/j.bmcl.2004.10.029
BindingDB Entry DOI: 10.7270/Q29G5K1M
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9188
PNG
((2R,4S)-5-[(3S,5R)-3,5-dibenzyl-2-oxopyrrolidin-1-...)
Show SMILES O[C@@H](C[C@@H](Cc1ccc(OCCN2CCOCC2)cc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)CN1[C@@H](Cc2ccccc2)C[C@H](Cc2ccccc2)C1=O |r|
Show InChI InChI=1S/C45H53N3O6/c49-39(31-48-38(27-33-11-5-2-6-12-33)28-37(45(48)52)26-32-9-3-1-4-10-32)29-36(44(51)46-43-41-14-8-7-13-35(41)30-42(43)50)25-34-15-17-40(18-16-34)54-24-21-47-19-22-53-23-20-47/h1-18,36-39,42-43,49-50H,19-31H2,(H,46,51)/t36-,37+,38+,39+,42-,43+/m1/s1
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0.140 -56.2 83n/an/an/an/a6.425



GlaxoSmithKline



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


Bioorg Med Chem Lett 15: 81-4 (2005)


Article DOI: 10.1016/j.bmcl.2004.10.029
BindingDB Entry DOI: 10.7270/Q29G5K1M
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9168
PNG
((3S)-oxolan-3-yl N-[(2S,3R)-4-[(cyclopentyloxy)(4-...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)OC1CCCC1 |r|
Show InChI InChI=1S/C27H36N2O8S/c1-34-21-11-13-24(14-12-21)38(32,33)29(37-22-9-5-6-10-22)18-26(30)25(17-20-7-3-2-4-8-20)28-27(31)36-23-15-16-35-19-23/h2-4,7-8,11-14,22-23,25-26,30H,5-6,9-10,15-19H2,1H3,(H,28,31)/t23-,25-,26+/m0/s1
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Article
PubMed
0.190 -55.5 738n/an/an/an/a6.825



GlaxoSmithKline



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


Bioorg Med Chem Lett 15: 3560-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.101
BindingDB Entry DOI: 10.7270/Q2F769SC
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9191
PNG
((2R,4S)-2-benzyl-5-[(3S,5R)-3-benzyl-5-{[4-(2-hydr...)
Show SMILES OCCOc1ccc(C[C@H]2C[C@H](Cc3ccccc3)C(=O)N2C[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)cc1 |r|
Show InChI InChI=1S/C41H46N2O6/c44-19-20-49-36-17-15-30(16-18-36)23-34-24-33(22-29-11-5-2-6-12-29)41(48)43(34)27-35(45)25-32(21-28-9-3-1-4-10-28)40(47)42-39-37-14-8-7-13-31(37)26-38(39)46/h1-18,32-35,38-39,44-46H,19-27H2,(H,42,47)/t32-,33+,34+,35+,38-,39+/m1/s1
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0.300 -54.4 480n/an/an/an/a6.425



GlaxoSmithKline



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


Bioorg Med Chem Lett 15: 81-4 (2005)


Article DOI: 10.1016/j.bmcl.2004.10.029
BindingDB Entry DOI: 10.7270/Q29G5K1M
More data for this
Ligand-Target Pair
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