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Compile Data Set for Download or QSAR

Found 8 hits of ki data for polymerid = 4940   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
HIV-1 protease


(Human immunodeficiency virus)
BDBM84460
PNG
(HIV-1 PR Inhibitor, compound 6)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)n1cc(COC(=O)N[C@@H]2[C@H](O)Cc3ccccc23)nn1
Show InChI InChI=1S/C34H41N5O7S/c1-23(2)19-38(47(43,44)28-15-13-27(45-3)14-16-28)21-32(41)30(17-24-9-5-4-6-10-24)39-20-26(36-37-39)22-46-34(42)35-33-29-12-8-7-11-25(29)18-31(33)40/h4-16,20,23,30-33,40-41H,17-19,21-22H2,1-3H3,(H,35,42)/t30-,31+,32+,33-/m0/s1
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1.70n/a 6n/an/an/an/an/an/a



The Scripps Research Institute



Assay Description
The inhibition activity against HIV-1 PR and three mutants (G48V, V82F, V82A)were done in 96 well microtiter plate and were assayed. Wells that show...


Chembiochem 4: 1246-8 (2003)

More data for this
Ligand-Target Pair
HIV-1 protease


(Human immunodeficiency virus)
BDBM84461
PNG
(HIV-1 PR Inhibitor, compound 8)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)n1cc(CNC(=O)c2ccc(CNC(=O)OC(C)(C)C)cc2)nn1
Show InChI InChI=1S/C37H48N6O7S/c1-26(2)23-42(51(47,48)32-18-16-31(49-6)17-19-32)25-34(44)33(20-27-10-8-7-9-11-27)43-24-30(40-41-43)22-38-35(45)29-14-12-28(13-15-29)21-39-36(46)50-37(3,4)5/h7-19,24,26,33-34,44H,20-23,25H2,1-6H3,(H,38,45)(H,39,46)/t33-,34+/m0/s1
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4n/a 13n/an/an/an/an/an/a



The Scripps Research Institute



Assay Description
The inhibition activity against HIV-1 PR and three mutants (G48V, V82F, V82A)were done in 96 well microtiter plate and were assayed. Wells that show...


Chembiochem 4: 1246-8 (2003)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 protease


(Human immunodeficiency virus)
BDBM84461
PNG
(HIV-1 PR Inhibitor, compound 8)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)n1cc(CNC(=O)c2ccc(CNC(=O)OC(C)(C)C)cc2)nn1
Show InChI InChI=1S/C37H48N6O7S/c1-26(2)23-42(51(47,48)32-18-16-31(49-6)17-19-32)25-34(44)33(20-27-10-8-7-9-11-27)43-24-30(40-41-43)22-38-35(45)29-14-12-28(13-15-29)21-39-36(46)50-37(3,4)5/h7-19,24,26,33-34,44H,20-23,25H2,1-6H3,(H,38,45)(H,39,46)/t33-,34+/m0/s1
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9.70n/a 17n/an/an/an/an/an/a



The Scripps Research Institute



Assay Description
The inhibition activity against HIV-1 PR and three mutants (G48V, V82F, V82A)were done in 96 well microtiter plate and were assayed. Wells that show...


Chembiochem 4: 1246-8 (2003)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 protease


(Human immunodeficiency virus)
BDBM84460
PNG
(HIV-1 PR Inhibitor, compound 6)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)n1cc(COC(=O)N[C@@H]2[C@H](O)Cc3ccccc23)nn1
Show InChI InChI=1S/C34H41N5O7S/c1-23(2)19-38(47(43,44)28-15-13-27(45-3)14-16-28)21-32(41)30(17-24-9-5-4-6-10-24)39-20-26(36-37-39)22-46-34(42)35-33-29-12-8-7-11-25(29)18-31(33)40/h4-16,20,23,30-33,40-41H,17-19,21-22H2,1-3H3,(H,35,42)/t30-,31+,32+,33-/m0/s1
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10n/a 19n/an/an/an/an/an/a



The Scripps Research Institute



Assay Description
The inhibition activity against HIV-1 PR and three mutants (G48V, V82F, V82A)were done in 96 well microtiter plate and were assayed. Wells that show...


Chembiochem 4: 1246-8 (2003)

More data for this
Ligand-Target Pair
HIV-1 protease


(Human immunodeficiency virus)
BDBM84461
PNG
(HIV-1 PR Inhibitor, compound 8)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)n1cc(CNC(=O)c2ccc(CNC(=O)OC(C)(C)C)cc2)nn1
Show InChI InChI=1S/C37H48N6O7S/c1-26(2)23-42(51(47,48)32-18-16-31(49-6)17-19-32)25-34(44)33(20-27-10-8-7-9-11-27)43-24-30(40-41-43)22-38-35(45)29-14-12-28(13-15-29)21-39-36(46)50-37(3,4)5/h7-19,24,26,33-34,44H,20-23,25H2,1-6H3,(H,38,45)(H,39,46)/t33-,34+/m0/s1
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13n/a 24n/an/an/an/an/an/a



The Scripps Research Institute



Assay Description
The inhibition activity against HIV-1 PR and three mutants (G48V, V82F, V82A)were done in 96 well microtiter plate and were assayed. Wells that show...


Chembiochem 4: 1246-8 (2003)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 protease


(Human immunodeficiency virus)
BDBM84460
PNG
(HIV-1 PR Inhibitor, compound 6)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)n1cc(COC(=O)N[C@@H]2[C@H](O)Cc3ccccc23)nn1
Show InChI InChI=1S/C34H41N5O7S/c1-23(2)19-38(47(43,44)28-15-13-27(45-3)14-16-28)21-32(41)30(17-24-9-5-4-6-10-24)39-20-26(36-37-39)22-46-34(42)35-33-29-12-8-7-11-25(29)18-31(33)40/h4-16,20,23,30-33,40-41H,17-19,21-22H2,1-3H3,(H,35,42)/t30-,31+,32+,33-/m0/s1
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22n/a 39n/an/an/an/an/an/a



The Scripps Research Institute



Assay Description
The inhibition activity against HIV-1 PR and three mutants (G48V, V82F, V82A)were done in 96 well microtiter plate and were assayed. Wells that show...


Chembiochem 4: 1246-8 (2003)

More data for this
Ligand-Target Pair
HIV-1 protease


(Human immunodeficiency virus)
BDBM84460
PNG
(HIV-1 PR Inhibitor, compound 6)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)n1cc(COC(=O)N[C@@H]2[C@H](O)Cc3ccccc23)nn1
Show InChI InChI=1S/C34H41N5O7S/c1-23(2)19-38(47(43,44)28-15-13-27(45-3)14-16-28)21-32(41)30(17-24-9-5-4-6-10-24)39-20-26(36-37-39)22-46-34(42)35-33-29-12-8-7-11-25(29)18-31(33)40/h4-16,20,23,30-33,40-41H,17-19,21-22H2,1-3H3,(H,35,42)/t30-,31+,32+,33-/m0/s1
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27n/a 46n/an/an/an/an/an/a



The Scripps Research Institute



Assay Description
The inhibition activity against HIV-1 PR and three mutants (G48V, V82F, V82A)were done in 96 well microtiter plate and were assayed. Wells that show...


Chembiochem 4: 1246-8 (2003)

More data for this
Ligand-Target Pair
HIV-1 protease


(Human immunodeficiency virus)
BDBM84461
PNG
(HIV-1 PR Inhibitor, compound 8)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)n1cc(CNC(=O)c2ccc(CNC(=O)OC(C)(C)C)cc2)nn1
Show InChI InChI=1S/C37H48N6O7S/c1-26(2)23-42(51(47,48)32-18-16-31(49-6)17-19-32)25-34(44)33(20-27-10-8-7-9-11-27)43-24-30(40-41-43)22-38-35(45)29-14-12-28(13-15-29)21-39-36(46)50-37(3,4)5/h7-19,24,26,33-34,44H,20-23,25H2,1-6H3,(H,38,45)(H,39,46)/t33-,34+/m0/s1
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30n/a 52n/an/an/an/an/an/a



The Scripps Research Institute



Assay Description
The inhibition activity against HIV-1 PR and three mutants (G48V, V82F, V82A)were done in 96 well microtiter plate and were assayed. Wells that show...


Chembiochem 4: 1246-8 (2003)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)