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PubMed code 16335934

Compile data set for download or QSAR
Found 10 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50178815
PNG
(((1S)-1-{N'-(4-Bromo-benzyl)-N'-[(2S)-2-hydroxy-2-...)
Show SMILES COC(=O)N[C@H](C(=O)NN(Cc1ccc(Br)cc1)C[C@@](O)(Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)C(C)(C)C
Show InChI InChI=1S/C34H41BrN4O6/c1-33(2,3)29(37-32(43)45-4)30(41)38-39(20-23-14-16-25(35)17-15-23)21-34(44,19-22-10-6-5-7-11-22)31(42)36-28-26-13-9-8-12-24(26)18-27(28)40/h5-17,27-29,40,44H,18-21H2,1-4H3,(H,36,42)(H,37,43)(H,38,41)/t27-,28+,29-,34+/m1/s1
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2.40n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV1 protease expressed in Escherichia coli in a fluorometric assay


J Med Chem 48: 8098-102 (2005)


Article DOI: 10.1021/jm050790t
BindingDB Entry DOI: 10.7270/Q2QF8SGF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50178816
PNG
(((1S)-1-{N'-Benzyl-N'-[(2S)-2-hydroxy-2-((1S,2R)-2...)
Show SMILES COC(=O)N[C@H](C(=O)NN(Cc1ccccc1)C[C@@](O)(Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)C(C)(C)C
Show InChI InChI=1S/C34H42N4O6/c1-33(2,3)29(36-32(42)44-4)30(40)37-38(21-24-15-9-6-10-16-24)22-34(43,20-23-13-7-5-8-14-23)31(41)35-28-26-18-12-11-17-25(26)19-27(28)39/h5-18,27-29,39,43H,19-22H2,1-4H3,(H,35,41)(H,36,42)(H,37,40)/t27-,28+,29-,34+/m1/s1
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6n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV1 protease expressed in Escherichia coli in a fluorometric assay


J Med Chem 48: 8098-102 (2005)


Article DOI: 10.1021/jm050790t
BindingDB Entry DOI: 10.7270/Q2QF8SGF
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50178817
PNG
(((1S)-1-{N'-Benzyl-N'-[(2S)-2-hydroxy-2-((1S,2R)-2...)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)NN(Cc1ccccc1)C[C@@](O)(Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C33H40N4O6/c1-22(2)28(35-32(41)43-3)30(39)36-37(20-24-14-8-5-9-15-24)21-33(42,19-23-12-6-4-7-13-23)31(40)34-29-26-17-11-10-16-25(26)18-27(29)38/h4-17,22,27-29,38,42H,18-21H2,1-3H3,(H,34,40)(H,35,41)(H,36,39)/t27-,28+,29+,33+/m1/s1
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9n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV1 protease expressed in Escherichia coli in a fluorometric assay


J Med Chem 48: 8098-102 (2005)


Article DOI: 10.1021/jm050790t
BindingDB Entry DOI: 10.7270/Q2QF8SGF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50178818
PNG
(((1S)-1-{N'-(4-Bromo-benzyl)-N'-[(2S)-2-hydroxy-2-...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NN(Cc1ccc(Br)cc1)C[C@@](O)(Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C39H43BrN4O6/c1-26(2)34(42-38(48)50-24-29-13-7-4-8-14-29)36(46)43-44(23-28-17-19-31(40)20-18-28)25-39(49,22-27-11-5-3-6-12-27)37(47)41-35-32-16-10-9-15-30(32)21-33(35)45/h3-20,26,33-35,45,49H,21-25H2,1-2H3,(H,41,47)(H,42,48)(H,43,46)/t33-,34+,35+,39+/m1/s1
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17n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV1 protease expressed in Escherichia coli in a fluorometric assay


J Med Chem 48: 8098-102 (2005)


Article DOI: 10.1021/jm050790t
BindingDB Entry DOI: 10.7270/Q2QF8SGF
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50178822
PNG
(((1S)-1-{N'-Benzyl-N'-[(2S)-2-hydroxy-2-((1S,2R)-2...)
Show SMILES CC(C)(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NN(Cc1ccccc1)C[C@@](O)(Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C40H46N4O6/c1-39(2,3)35(42-38(48)50-26-30-19-11-6-12-20-30)36(46)43-44(25-29-17-9-5-10-18-29)27-40(49,24-28-15-7-4-8-16-28)37(47)41-34-32-22-14-13-21-31(32)23-33(34)45/h4-22,33-35,45,49H,23-27H2,1-3H3,(H,41,47)(H,42,48)(H,43,46)/t33-,34+,35-,40+/m1/s1
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18n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV1 protease expressed in Escherichia coli in a fluorometric assay


J Med Chem 48: 8098-102 (2005)


Article DOI: 10.1021/jm050790t
BindingDB Entry DOI: 10.7270/Q2QF8SGF
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50178824
PNG
((2S)-2-Benzyl-3-{N-benzyl-N'-[(2S)-2-(3-benzyl-ure...)
Show SMILES CC(C)(C)[C@H](NC(=O)NCc1ccccc1)C(=O)NN(Cc1ccccc1)C[C@@](O)(Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C40H47N5O5/c1-39(2,3)35(43-38(49)41-25-29-17-9-5-10-18-29)36(47)44-45(26-30-19-11-6-12-20-30)27-40(50,24-28-15-7-4-8-16-28)37(48)42-34-32-22-14-13-21-31(32)23-33(34)46/h4-22,33-35,46,50H,23-27H2,1-3H3,(H,42,48)(H,44,47)(H2,41,43,49)/t33-,34+,35-,40+/m1/s1
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22n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV1 protease expressed in Escherichia coli in a fluorometric assay


J Med Chem 48: 8098-102 (2005)


Article DOI: 10.1021/jm050790t
BindingDB Entry DOI: 10.7270/Q2QF8SGF
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50178820
PNG
(((1S)-1-{N'-Benzyl-N'-[(2S)-2-hydroxy-2-((1S,2R)-2...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NN(Cc1ccccc1)C[C@@](O)(Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C39H44N4O6/c1-27(2)34(41-38(47)49-25-30-18-10-5-11-19-30)36(45)42-43(24-29-16-8-4-9-17-29)26-39(48,23-28-14-6-3-7-15-28)37(46)40-35-32-21-13-12-20-31(32)22-33(35)44/h3-21,27,33-35,44,48H,22-26H2,1-2H3,(H,40,46)(H,41,47)(H,42,45)/t33-,34+,35+,39+/m1/s1
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23n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV1 protease expressed in Escherichia coli in a fluorometric assay


J Med Chem 48: 8098-102 (2005)


Article DOI: 10.1021/jm050790t
BindingDB Entry DOI: 10.7270/Q2QF8SGF
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50178823
PNG
((2S)-2-Benzyl-3-[N-benzyl-N'-((2S)-2-methanesulfon...)
Show SMILES CC(C)(C)[C@H](NS(C)(=O)=O)C(=O)NN(Cc1ccccc1)C[C@@](O)(Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C33H42N4O6S/c1-32(2,3)29(36-44(4,42)43)30(39)35-37(21-24-15-9-6-10-16-24)22-33(41,20-23-13-7-5-8-14-23)31(40)34-28-26-18-12-11-17-25(26)19-27(28)38/h5-18,27-29,36,38,41H,19-22H2,1-4H3,(H,34,40)(H,35,39)/t27-,28+,29-,33+/m1/s1
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63n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV1 protease expressed in Escherichia coli in a fluorometric assay


J Med Chem 48: 8098-102 (2005)


Article DOI: 10.1021/jm050790t
BindingDB Entry DOI: 10.7270/Q2QF8SGF
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50178821
PNG
(((1S)-1-{N'-Benzyl-N'-[(2R)-2-hydroxy-2-((1S,2R)-2...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NN(Cc1ccccc1)C[C@](O)(Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C39H44N4O6/c1-27(2)34(41-38(47)49-25-30-18-10-5-11-19-30)36(45)42-43(24-29-16-8-4-9-17-29)26-39(48,23-28-14-6-3-7-15-28)37(46)40-35-32-21-13-12-20-31(32)22-33(35)44/h3-21,27,33-35,44,48H,22-26H2,1-2H3,(H,40,46)(H,41,47)(H,42,45)/t33-,34+,35+,39-/m1/s1
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870n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV1 protease expressed in Escherichia coli in a fluorometric assay


J Med Chem 48: 8098-102 (2005)


Article DOI: 10.1021/jm050790t
BindingDB Entry DOI: 10.7270/Q2QF8SGF
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50178819
PNG
(((1S)-1-{N'-Benzyl-N'-[(2R)-2-hydroxy-2-((1S,2R)-2...)
Show SMILES COC(=O)N[C@H](C(=O)NN(Cc1ccccc1)C[C@](O)(Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)C(C)(C)C
Show InChI InChI=1S/C34H42N4O6/c1-33(2,3)29(36-32(42)44-4)30(40)37-38(21-24-15-9-6-10-16-24)22-34(43,20-23-13-7-5-8-14-23)31(41)35-28-26-18-12-11-17-25(26)19-27(28)39/h5-18,27-29,39,43H,19-22H2,1-4H3,(H,35,41)(H,36,42)(H,37,40)/t27-,28+,29-,34-/m1/s1
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2.20E+3n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV1 protease expressed in Escherichia coli in a fluorometric assay


J Med Chem 48: 8098-102 (2005)


Article DOI: 10.1021/jm050790t
BindingDB Entry DOI: 10.7270/Q2QF8SGF
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%