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Compile Data Set for Download or QSAR

Found 22 hits with Last Name = 'tozser' and Initial = 'j'   
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
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50476647
PNG
(CHEMBL178593 | GRL-98065)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2OCOc2c1 |r|
Show InChI InChI=1S/C28H36N2O9S/c1-18(2)14-30(40(33,34)20-8-9-24-25(13-20)38-17-37-24)15-23(31)22(12-19-6-4-3-5-7-19)29-28(32)39-26-16-36-27-21(26)10-11-35-27/h3-9,13,18,21-23,26-27,31H,10-12,14-17H2,1-2H3,(H,29,32)/t21-,22-,23+,26-,27+/m0/s1
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0.270n/an/an/an/an/an/an/an/a



Georgia State University

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV1 protease


J Med Chem 50: 4509-15 (2007)


Article DOI: 10.1021/jm070482q
BindingDB Entry DOI: 10.7270/Q21G0Q1W
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protease


(Human immunodeficiency virus 1 (HIV-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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0.340n/an/an/an/an/an/an/an/a



Georgia State University

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV1 protease


J Med Chem 50: 4509-15 (2007)


Article DOI: 10.1021/jm070482q
BindingDB Entry DOI: 10.7270/Q21G0Q1W
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A]


(Human immunodeficiency virus type 1)
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


(Human immunodeficiency virus)
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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0.540n/an/an/an/an/an/an/an/a



Georgia State University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease V82A mutant


J Med Chem 50: 4509-15 (2007)


Article DOI: 10.1021/jm070482q
BindingDB Entry DOI: 10.7270/Q21G0Q1W
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A,G574S]


(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)
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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0.560n/an/an/an/an/an/an/an/a



Georgia State University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease I84V mutant


J Med Chem 50: 4509-15 (2007)


Article DOI: 10.1021/jm070482q
BindingDB Entry DOI: 10.7270/Q21G0Q1W
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 protease


(Human immunodeficiency virus)
BDBM50476647
PNG
(CHEMBL178593 | GRL-98065)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2OCOc2c1 |r|
Show InChI InChI=1S/C28H36N2O9S/c1-18(2)14-30(40(33,34)20-8-9-24-25(13-20)38-17-37-24)15-23(31)22(12-19-6-4-3-5-7-19)29-28(32)39-26-16-36-27-21(26)10-11-35-27/h3-9,13,18,21-23,26-27,31H,10-12,14-17H2,1-2H3,(H,29,32)/t21-,22-,23+,26-,27+/m0/s1
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0.800n/an/an/an/an/an/an/an/a



Georgia State University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease V82A mutant


J Med Chem 50: 4509-15 (2007)


Article DOI: 10.1021/jm070482q
BindingDB Entry DOI: 10.7270/Q21G0Q1W
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 protease


(Human immunodeficiency virus)
BDBM50476647
PNG
(CHEMBL178593 | GRL-98065)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2OCOc2c1 |r|
Show InChI InChI=1S/C28H36N2O9S/c1-18(2)14-30(40(33,34)20-8-9-24-25(13-20)38-17-37-24)15-23(31)22(12-19-6-4-3-5-7-19)29-28(32)39-26-16-36-27-21(26)10-11-35-27/h3-9,13,18,21-23,26-27,31H,10-12,14-17H2,1-2H3,(H,29,32)/t21-,22-,23+,26-,27+/m0/s1
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0.850n/an/an/an/an/an/an/an/a



Georgia State University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease I84V mutant


J Med Chem 50: 4509-15 (2007)


Article DOI: 10.1021/jm070482q
BindingDB Entry DOI: 10.7270/Q21G0Q1W
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 protease


(Human immunodeficiency virus)
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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1.30n/an/an/an/an/an/an/an/a



Georgia State University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease I50V mutant


J Med Chem 50: 4509-15 (2007)


Article DOI: 10.1021/jm070482q
BindingDB Entry DOI: 10.7270/Q21G0Q1W
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A,L525I]


(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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1.40 -50.0n/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)
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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1.90n/an/an/an/an/an/an/an/a



Georgia State University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease D30N mutant


J Med Chem 50: 4509-15 (2007)


Article DOI: 10.1021/jm070482q
BindingDB Entry DOI: 10.7270/Q21G0Q1W
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 protease


(Human immunodeficiency virus)
BDBM50476647
PNG
(CHEMBL178593 | GRL-98065)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2OCOc2c1 |r|
Show InChI InChI=1S/C28H36N2O9S/c1-18(2)14-30(40(33,34)20-8-9-24-25(13-20)38-17-37-24)15-23(31)22(12-19-6-4-3-5-7-19)29-28(32)39-26-16-36-27-21(26)10-11-35-27/h3-9,13,18,21-23,26-27,31H,10-12,14-17H2,1-2H3,(H,29,32)/t21-,22-,23+,26-,27+/m0/s1
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2.10n/an/an/an/an/an/an/an/a



Georgia State University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease I50V mutant


J Med Chem 50: 4509-15 (2007)


Article DOI: 10.1021/jm070482q
BindingDB Entry DOI: 10.7270/Q21G0Q1W
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A,L525I]


(Human immunodeficiency virus type 1)
BDBM13935
PNG
((4S)-4-[(2S)-2-{[(2S)-2-[(2S)-2-[(2S)-2-amino-5-ca...)
Show SMILES CCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCNC(N)=N)C(C)C)C(N)=O |r|
Show InChI InChI=1S/C40H69N11O8/c1-7-8-16-29(34(42)54)49-35(55)25(6)47-37(57)30(17-18-32(52)53)50-38(58)31(21-26-13-10-9-11-14-26)46-22-27(20-23(2)3)48-39(59)33(24(4)5)51-36(56)28(41)15-12-19-45-40(43)44/h9-11,13-14,23-25,27-31,33,46H,7-8,12,15-22,41H2,1-6H3,(H2,42,54)(H,47,57)(H,48,59)(H,49,55)(H,50,58)(H,51,56)(H,52,53)(H4,43,44,45)/t25-,27-,28-,29-,30-,31-,33-/m0/s1
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3.5 -47.8n/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)
BDBM50476647
PNG
(CHEMBL178593 | GRL-98065)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2OCOc2c1 |r|
Show InChI InChI=1S/C28H36N2O9S/c1-18(2)14-30(40(33,34)20-8-9-24-25(13-20)38-17-37-24)15-23(31)22(12-19-6-4-3-5-7-19)29-28(32)39-26-16-36-27-21(26)10-11-35-27/h3-9,13,18,21-23,26-27,31H,10-12,14-17H2,1-2H3,(H,29,32)/t21-,22-,23+,26-,27+/m0/s1
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4.60n/an/an/an/an/an/an/an/a



Georgia State University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease D30N mutant


J Med Chem 50: 4509-15 (2007)


Article DOI: 10.1021/jm070482q
BindingDB Entry DOI: 10.7270/Q21G0Q1W
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A,I551V]


(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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27 -42.8n/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)
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A]


(Human immunodeficiency virus type 1)
BDBM13935
PNG
((4S)-4-[(2S)-2-{[(2S)-2-[(2S)-2-[(2S)-2-amino-5-ca...)
Show SMILES CCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCNC(N)=N)C(C)C)C(N)=O |r|
Show InChI InChI=1S/C40H69N11O8/c1-7-8-16-29(34(42)54)49-35(55)25(6)47-37(57)30(17-18-32(52)53)50-38(58)31(21-26-13-10-9-11-14-26)46-22-27(20-23(2)3)48-39(59)33(24(4)5)51-36(56)28(41)15-12-19-45-40(43)44/h9-11,13-14,23-25,27-31,33,46H,7-8,12,15-22,41H2,1-6H3,(H2,42,54)(H,47,57)(H,48,59)(H,49,55)(H,50,58)(H,51,56)(H,52,53)(H4,43,44,45)/t25-,27-,28-,29-,30-,31-,33-/m0/s1
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75 -40.3n/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)
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A,I551V]


(Human immunodeficiency virus type 1)
BDBM13935
PNG
((4S)-4-[(2S)-2-{[(2S)-2-[(2S)-2-[(2S)-2-amino-5-ca...)
Show SMILES CCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCNC(N)=N)C(C)C)C(N)=O |r|
Show InChI InChI=1S/C40H69N11O8/c1-7-8-16-29(34(42)54)49-35(55)25(6)47-37(57)30(17-18-32(52)53)50-38(58)31(21-26-13-10-9-11-14-26)46-22-27(20-23(2)3)48-39(59)33(24(4)5)51-36(56)28(41)15-12-19-45-40(43)44/h9-11,13-14,23-25,27-31,33,46H,7-8,12,15-22,41H2,1-6H3,(H2,42,54)(H,47,57)(H,48,59)(H,49,55)(H,50,58)(H,51,56)(H,52,53)(H4,43,44,45)/t25-,27-,28-,29-,30-,31-,33-/m0/s1
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230 -37.5n/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)
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A,G574S]


(Human immunodeficiency virus type 1)
BDBM13935
PNG
((4S)-4-[(2S)-2-{[(2S)-2-[(2S)-2-[(2S)-2-amino-5-ca...)
Show SMILES CCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCNC(N)=N)C(C)C)C(N)=O |r|
Show InChI InChI=1S/C40H69N11O8/c1-7-8-16-29(34(42)54)49-35(55)25(6)47-37(57)30(17-18-32(52)53)50-38(58)31(21-26-13-10-9-11-14-26)46-22-27(20-23(2)3)48-39(59)33(24(4)5)51-36(56)28(41)15-12-19-45-40(43)44/h9-11,13-14,23-25,27-31,33,46H,7-8,12,15-22,41H2,1-6H3,(H2,42,54)(H,47,57)(H,48,59)(H,49,55)(H,50,58)(H,51,56)(H,52,53)(H4,43,44,45)/t25-,27-,28-,29-,30-,31-,33-/m0/s1
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330 -36.6n/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)
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A,L525I]


(Human immunodeficiency virus type 1)
BDBM13936
PNG
((2S)-N-[(1S)-4-carbamimidamido-1-carbamoylbutyl]-2...)
Show SMILES CCCC[C@@H](CN[C@@H](CCCC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)[C@@H](C)CC |r|
Show InChI InChI=1S/C35H67N11O8/c1-7-10-13-23(43-33(53)28(20(4)9-3)46-34(54)29(21(5)47)42-22(6)48)19-41-25(14-11-8-2)31(51)45-26(16-17-27(36)49)32(52)44-24(30(37)50)15-12-18-40-35(38)39/h20-21,23-26,28-29,41,47H,7-19H2,1-6H3,(H2,36,49)(H2,37,50)(H,42,48)(H,43,53)(H,44,52)(H,45,51)(H,46,54)(H4,38,39,40)/t20-,21+,23-,24-,25-,26-,28-,29-/m0/s1
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2.00E+3 -32.2n/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)
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A]


(Human immunodeficiency virus type 1)
BDBM13936
PNG
((2S)-N-[(1S)-4-carbamimidamido-1-carbamoylbutyl]-2...)
Show SMILES CCCC[C@@H](CN[C@@H](CCCC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)[C@@H](C)CC |r|
Show InChI InChI=1S/C35H67N11O8/c1-7-10-13-23(43-33(53)28(20(4)9-3)46-34(54)29(21(5)47)42-22(6)48)19-41-25(14-11-8-2)31(51)45-26(16-17-27(36)49)32(52)44-24(30(37)50)15-12-18-40-35(38)39/h20-21,23-26,28-29,41,47H,7-19H2,1-6H3,(H2,36,49)(H2,37,50)(H,42,48)(H,43,53)(H,44,52)(H,45,51)(H,46,54)(H4,38,39,40)/t20-,21+,23-,24-,25-,26-,28-,29-/m0/s1
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2.17E+3 -32.0n/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)
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A,G574S]


(Human immunodeficiency virus type 1)
BDBM13936
PNG
((2S)-N-[(1S)-4-carbamimidamido-1-carbamoylbutyl]-2...)
Show SMILES CCCC[C@@H](CN[C@@H](CCCC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)[C@@H](C)CC |r|
Show InChI InChI=1S/C35H67N11O8/c1-7-10-13-23(43-33(53)28(20(4)9-3)46-34(54)29(21(5)47)42-22(6)48)19-41-25(14-11-8-2)31(51)45-26(16-17-27(36)49)32(52)44-24(30(37)50)15-12-18-40-35(38)39/h20-21,23-26,28-29,41,47H,7-19H2,1-6H3,(H2,36,49)(H2,37,50)(H,42,48)(H,43,53)(H,44,52)(H,45,51)(H,46,54)(H4,38,39,40)/t20-,21+,23-,24-,25-,26-,28-,29-/m0/s1
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3.30E+3 -31.0n/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)
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A,I551V]


(Human immunodeficiency virus type 1)
BDBM13936
PNG
((2S)-N-[(1S)-4-carbamimidamido-1-carbamoylbutyl]-2...)
Show SMILES CCCC[C@@H](CN[C@@H](CCCC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)[C@@H](C)CC |r|
Show InChI InChI=1S/C35H67N11O8/c1-7-10-13-23(43-33(53)28(20(4)9-3)46-34(54)29(21(5)47)42-22(6)48)19-41-25(14-11-8-2)31(51)45-26(16-17-27(36)49)32(52)44-24(30(37)50)15-12-18-40-35(38)39/h20-21,23-26,28-29,41,47H,7-19H2,1-6H3,(H2,36,49)(H2,37,50)(H,42,48)(H,43,53)(H,44,52)(H,45,51)(H,46,54)(H4,38,39,40)/t20-,21+,23-,24-,25-,26-,28-,29-/m0/s1
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4.10E+4 -24.8n/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)