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Compile Data Set for Download or QSAR

Found 20 hits Enz. Inhib. hit(s) with Target = 'Protease' AND taxid = 11685   
Target
(Institution)
LigandTarget
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 type 1 group M subtyp...)
BDBM99900
PNG
(US8501961, 3d)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1CCOCOC1
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
PDB
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US Patent
0.0260n/an/an/an/an/an/an/an/a



Purdue Research Foundation

US Patent


Assay Description
Enzyme inhibitory assay utilizes a protocol described by Toth and Marshall (Toth, M. V.; Marshall G.R. A simple, continuous fluormetric assay for HIV...


US Patent US8501961 (2013)

More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus type 1 group M subtyp...)
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
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
PDB
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US Patent
0.0410n/an/an/an/an/an/an/an/a



Purdue Research Foundation

US Patent


Assay Description
Enzyme inhibitory assay utilizes a protocol described by Toth and Marshall (Toth, M. V.; Marshall G.R. A simple, continuous fluormetric assay for HIV...


US Patent US8501961 (2013)

More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM99910
PNG
(US8501961, 102)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC1CC2OCO[C@@H]2C1
Show InChI InChI=1S/C28H38N2O8S/c1-19(2)16-30(39(33,34)23-11-9-21(35-3)10-12-23)17-25(31)24(13-20-7-5-4-6-8-20)29-28(32)38-22-14-26-27(15-22)37-18-36-26/h4-12,19,22,24-27,31H,13-18H2,1-3H3,(H,29,32)/t22?,24-,25+,26+,27?/m0/s1
PDB
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US Patent
0.110n/an/an/an/an/an/an/an/a



Purdue Research Foundation

US Patent


Assay Description
Enzyme inhibitory assay utilizes a protocol described by Toth and Marshall (Toth, M. V.; Marshall G.R. A simple, continuous fluormetric assay for HIV...


US Patent US8501961 (2013)

More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM99897
PNG
(US8501961, 3a)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCCOCOC1
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
PDB
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US Patent
0.150n/an/an/an/an/an/an/an/a



Purdue Research Foundation

US Patent


Assay Description
Enzyme inhibitory assay utilizes a protocol described by Toth and Marshall (Toth, M. V.; Marshall G.R. A simple, continuous fluormetric assay for HIV...


US Patent US8501961 (2013)

More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM99898
PNG
(US8501961, 3b)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOCOC1
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
PDB
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US Patent
0.160n/an/an/an/an/an/an/an/a



Purdue Research Foundation

US Patent


Assay Description
Enzyme inhibitory assay utilizes a protocol described by Toth and Marshall (Toth, M. V.; Marshall G.R. A simple, continuous fluormetric assay for HIV...


US Patent US8501961 (2013)

More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM99899
PNG
(US8501961, 3c)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1CCCOCOC1
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
PDB
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US Patent
0.160n/an/an/an/an/an/an/an/a



Purdue Research Foundation

US Patent


Assay Description
Enzyme inhibitory assay utilizes a protocol described by Toth and Marshall (Toth, M. V.; Marshall G.R. A simple, continuous fluormetric assay for HIV...


US Patent US8501961 (2013)

More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM99914
PNG
(US8501961, 103)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC1CC2OCCO[C@@H]2C1
Show InChI InChI=1S/C29H40N2O8S/c1-20(2)18-31(40(34,35)24-11-9-22(36-3)10-12-24)19-26(32)25(15-21-7-5-4-6-8-21)30-29(33)39-23-16-27-28(17-23)38-14-13-37-27/h4-12,20,23,25-28,32H,13-19H2,1-3H3,(H,30,33)/t23?,25-,26+,27+,28?/m0/s1
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US Patent
0.180n/an/an/an/an/an/an/an/a



Purdue Research Foundation

US Patent


Assay Description
Enzyme inhibitory assay utilizes a protocol described by Toth and Marshall (Toth, M. V.; Marshall G.R. A simple, continuous fluormetric assay for HIV...


US Patent US8501961 (2013)

More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM99916
PNG
(US8501961, 130)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC1CC2OCO[C@@H]2C1)S(=O)(=O)c1ccc(CO)cc1
Show InChI InChI=1S/C28H38N2O8S/c1-19(2)15-30(39(34,35)23-10-8-21(17-31)9-11-23)16-25(32)24(12-20-6-4-3-5-7-20)29-28(33)38-22-13-26-27(14-22)37-18-36-26/h3-11,19,22,24-27,31-32H,12-18H2,1-2H3,(H,29,33)/t22?,24-,25+,26+,27?/m0/s1
PDB
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US Patent
0.340n/an/an/an/an/an/an/an/a



Purdue Research Foundation

US Patent


Assay Description
Enzyme inhibitory assay utilizes a protocol described by Toth and Marshall (Toth, M. V.; Marshall G.R. A simple, continuous fluormetric assay for HIV...


US Patent US8501961 (2013)

More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM99911
PNG
(US8501961, 126)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CC2OCO[C@@H]2C1
Show InChI InChI=1S/C28H38N2O8S/c1-19(2)16-30(39(33,34)23-11-9-21(35-3)10-12-23)17-25(31)24(13-20-7-5-4-6-8-20)29-28(32)38-22-14-26-27(15-22)37-18-36-26/h4-12,19,22,24-27,31H,13-18H2,1-3H3,(H,29,32)/t22-,24-,25+,26?,27+/m0/s1
PDB
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US Patent
0.400n/an/an/an/an/an/an/an/a



Purdue Research Foundation

US Patent


Assay Description
Enzyme inhibitory assay utilizes a protocol described by Toth and Marshall (Toth, M. V.; Marshall G.R. A simple, continuous fluormetric assay for HIV...


US Patent US8501961 (2013)

More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM99915
PNG
(US8501961, 129)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CC2OCCO[C@@H]2C1
Show InChI InChI=1S/C29H40N2O8S/c1-20(2)18-31(40(34,35)24-11-9-22(36-3)10-12-24)19-26(32)25(15-21-7-5-4-6-8-21)30-29(33)39-23-16-27-28(17-23)38-14-13-37-27/h4-12,20,23,25-28,32H,13-19H2,1-3H3,(H,30,33)/t23-,25-,26+,27?,28+/m0/s1
PDB
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US Patent
0.5n/an/an/an/an/an/an/an/a



Purdue Research Foundation

US Patent


Assay Description
Enzyme inhibitory assay utilizes a protocol described by Toth and Marshall (Toth, M. V.; Marshall G.R. A simple, continuous fluormetric assay for HIV...


US Patent US8501961 (2013)

More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM99913
PNG
(US8501961, 128)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC1CC2OCOCO[C@@H]2C1
Show InChI InChI=1S/C29H40N2O9S/c1-20(2)16-31(41(34,35)24-11-9-22(36-3)10-12-24)17-26(32)25(13-21-7-5-4-6-8-21)30-29(33)40-23-14-27-28(15-23)39-19-37-18-38-27/h4-12,20,23,25-28,32H,13-19H2,1-3H3,(H,30,33)/t23?,25-,26+,27+,28?/m0/s1
PDB
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US Patent
0.510n/an/an/an/an/an/an/an/a



Purdue Research Foundation

US Patent


Assay Description
Enzyme inhibitory assay utilizes a protocol described by Toth and Marshall (Toth, M. V.; Marshall G.R. A simple, continuous fluormetric assay for HIV...


US Patent US8501961 (2013)

More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM99902
PNG
(US8501961, 3f)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCCOCC1
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
PDB
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US Patent
0.740n/an/an/an/an/an/an/an/a



Purdue Research Foundation

US Patent


Assay Description
Enzyme inhibitory assay utilizes a protocol described by Toth and Marshall (Toth, M. V.; Marshall G.R. A simple, continuous fluormetric assay for HIV...


US Patent US8501961 (2013)

More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM99901
PNG
(US8501961, 3e)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1CCCCOC1
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
PDB
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US Patent
0.810n/an/an/an/an/an/an/an/a



Purdue Research Foundation

US Patent


Assay Description
Enzyme inhibitory assay utilizes a protocol described by Toth and Marshall (Toth, M. V.; Marshall G.R. A simple, continuous fluormetric assay for HIV...


US Patent US8501961 (2013)

More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM25375
PNG
((R)-(hydroxyethylamino)sulfonamide isostere, 3l | ...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC1COCCS(=O)(=O)CCOC1
Show InChI InChI=1S/C29H42N2O10S2/c1-22(2)18-31(43(36,37)26-11-9-24(38-3)10-12-26)19-28(32)27(17-23-7-5-4-6-8-23)30-29(33)41-25-20-39-13-15-42(34,35)16-14-40-21-25/h4-12,22,25,27-28,32H,13-21H2,1-3H3,(H,30,33)/t27-,28+/m0/s1
PDB
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US Patent
1.90n/an/an/an/an/an/an/an/a



Purdue Research Foundation

US Patent


Assay Description
Enzyme inhibitory assay utilizes a protocol described by Toth and Marshall (Toth, M. V.; Marshall G.R. A simple, continuous fluormetric assay for HIV...


US Patent US8501961 (2013)

More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM99912
PNG
(US8501961, 127)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CC2OCOCO[C@@H]2C1
Show InChI InChI=1S/C29H40N2O9S/c1-20(2)16-31(41(34,35)24-11-9-22(36-3)10-12-24)17-26(32)25(13-21-7-5-4-6-8-21)30-29(33)40-23-14-27-28(15-23)39-19-37-18-38-27/h4-12,20,23,25-28,32H,13-19H2,1-3H3,(H,30,33)/t23-,25-,26+,27?,28+/m0/s1
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US Patent
5.40n/an/an/an/an/an/an/an/a



Purdue Research Foundation

US Patent


Assay Description
Enzyme inhibitory assay utilizes a protocol described by Toth and Marshall (Toth, M. V.; Marshall G.R. A simple, continuous fluormetric assay for HIV...


US Patent US8501961 (2013)

More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM25374
PNG
((R)-(hydroxyethylamino)sulfonamide isostere, 3k | ...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC1COCCOCOCCOC1
Show InChI InChI=1S/C30H44N2O10S/c1-23(2)18-32(43(35,36)27-11-9-25(37-3)10-12-27)19-29(33)28(17-24-7-5-4-6-8-24)31-30(34)42-26-20-38-13-15-40-22-41-16-14-39-21-26/h4-12,23,26,28-29,33H,13-22H2,1-3H3,(H,31,34)/t28-,29+/m0/s1
PDB
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US Patent
6.30n/an/an/an/an/an/an/an/a



Purdue Research Foundation

US Patent


Assay Description
Enzyme inhibitory assay utilizes a protocol described by Toth and Marshall (Toth, M. V.; Marshall G.R. A simple, continuous fluormetric assay for HIV...


US Patent US8501961 (2013)

More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM25372
PNG
((R)-(hydroxyethylamino)sulfonamide isostere, 3i | ...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC1COCCOCCOC1
Show InChI InChI=1S/C29H42N2O9S/c1-22(2)18-31(41(34,35)26-11-9-24(36-3)10-12-26)19-28(32)27(17-23-7-5-4-6-8-23)30-29(33)40-25-20-38-15-13-37-14-16-39-21-25/h4-12,22,25,27-28,32H,13-21H2,1-3H3,(H,30,33)/t27-,28+/m0/s1
PDB
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US Patent
16n/an/an/an/an/an/an/an/a



Purdue Research Foundation

US Patent


Assay Description
Enzyme inhibitory assay utilizes a protocol described by Toth and Marshall (Toth, M. V.; Marshall G.R. A simple, continuous fluormetric assay for HIV...


US Patent US8501961 (2013)

More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM25376
PNG
((R)-(hydroxyethylamino)sulfonamide isostere, 3m | ...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC1COCCN(C)CCOC1
Show InChI InChI=1S/C30H45N3O8S/c1-23(2)19-33(42(36,37)27-12-10-25(38-4)11-13-27)20-29(34)28(18-24-8-6-5-7-9-24)31-30(35)41-26-21-39-16-14-32(3)15-17-40-22-26/h5-13,23,26,28-29,34H,14-22H2,1-4H3,(H,31,35)/t28-,29+/m0/s1
PDB
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US Patent
19n/an/an/an/an/an/an/an/a



Purdue Research Foundation

US Patent


Assay Description
Enzyme inhibitory assay utilizes a protocol described by Toth and Marshall (Toth, M. V.; Marshall G.R. A simple, continuous fluormetric assay for HIV...


US Patent US8501961 (2013)

More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM25370
PNG
((R)-(hydroxyethylamino)sulfonamide isostere, 3g | ...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC1CCCCCC1
Show InChI InChI=1S/C29H42N2O6S/c1-22(2)20-31(38(34,35)26-17-15-24(36-3)16-18-26)21-28(32)27(19-23-11-7-6-8-12-23)30-29(33)37-25-13-9-4-5-10-14-25/h6-8,11-12,15-18,22,25,27-28,32H,4-5,9-10,13-14,19-21H2,1-3H3,(H,30,33)/t27-,28+/m0/s1
PDB
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UniProtKB/SwissProt

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27n/an/an/an/an/an/an/an/a



Purdue Research Foundation

US Patent


Assay Description
Enzyme inhibitory assay utilizes a protocol described by Toth and Marshall (Toth, M. V.; Marshall G.R. A simple, continuous fluormetric assay for HIV...


US Patent US8501961 (2013)

More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM25373
PNG
((R)-(hydroxyethylamino)sulfonamide isostere, 3j | ...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC1COCCOCCOCCOC1
Show InChI InChI=1S/C31H46N2O10S/c1-24(2)20-33(44(36,37)28-11-9-26(38-3)10-12-28)21-30(34)29(19-25-7-5-4-6-8-25)32-31(35)43-27-22-41-17-15-39-13-14-40-16-18-42-23-27/h4-12,24,27,29-30,34H,13-23H2,1-3H3,(H,32,35)/t29-,30+/m0/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

AffyNet 
US Patent
33n/an/an/an/an/an/an/an/a



Purdue Research Foundation

US Patent


Assay Description
Enzyme inhibitory assay utilizes a protocol described by Toth and Marshall (Toth, M. V.; Marshall G.R. A simple, continuous fluormetric assay for HIV...


US Patent US8501961 (2013)

More data for this
Ligand-Target Pair