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Compile Data Set for Download or QSAR

Found 640 hits from Purdue Research Foundation   
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
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 (HIV-1))		BDBM128418
PNG
(US8802724, 23a | US8802724, 23c)
Show SMILES COC1COC2OCC(OC(=O)NC(Cc3ccccc3)C(O)CN(CC(C)C)S(=O)(=O)c3ccc(OC)cc3)C12
Show InChI InChI=1S/C29H40N2O9S/c1-19(2)15-31(41(34,35)22-12-10-21(36-3)11-13-22)16-24(32)23(14-20-8-6-5-7-9-20)30-29(33)40-26-18-39-28-27(26)25(37-4)17-38-28/h5-13,19,23-28,32H,14-18H2,1-4H3,(H,30,33)
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US Patent
 0.00290n/an/an/an/an/an/an/an/a



Purdue Research Foundation

US Patent


Assay Description
The enzyme inhibitory activity (Ki) was determined according to an assay protocol reported by Toth and Marshall (Toth, M. V.; Marshall, G. R. Int. J....

US Patent US8802724 (2014)


BindingDB Entry DOI: 10.7270/Q2445K5D
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 (HIV-1))		BDBM128417
PNG
(US8802724, 3a)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12
Show InChI InChI=1S/C28H38N2O8S/c1-19(2)16-30(39(33,34)22-11-9-21(35-3)10-12-22)17-25(31)24(15-20-7-5-4-6-8-20)29-28(32)38-26-18-37-27-23(26)13-14-36-27/h4-12,19,23-27,31H,13-18H2,1-3H3,(H,29,32)
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 0.0140n/an/an/an/an/an/an/an/a



Purdue Research Foundation

US Patent


Assay Description
The enzyme inhibitory activity (Ki) was determined according to an assay protocol reported by Toth and Marshall (Toth, M. V.; Marshall, G. R. Int. J....

US Patent US8802724 (2014)


BindingDB Entry DOI: 10.7270/Q2445K5D
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Gag-Pol polyprotein


(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 |r|
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
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 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)


BindingDB Entry DOI: 10.7270/Q2TD9VZH
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 (HIV-1))		BDBM128418
PNG
(US8802724, 23a | US8802724, 23c)
Show SMILES COC1COC2OCC(OC(=O)NC(Cc3ccccc3)C(O)CN(CC(C)C)S(=O)(=O)c3ccc(OC)cc3)C12
Show InChI InChI=1S/C29H40N2O9S/c1-19(2)15-31(41(34,35)22-12-10-21(36-3)11-13-22)16-24(32)23(14-20-8-6-5-7-9-20)30-29(33)40-26-18-39-28-27(26)25(37-4)17-38-28/h5-13,19,23-28,32H,14-18H2,1-4H3,(H,30,33)
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 0.0350n/an/an/an/an/an/an/an/a



Purdue Research Foundation

US Patent


Assay Description
The enzyme inhibitory activity (Ki) was determined according to an assay protocol reported by Toth and Marshall (Toth, M. V.; Marshall, G. R. Int. J....

US Patent US8802724 (2014)


BindingDB Entry DOI: 10.7270/Q2445K5D
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(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 |r|
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
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 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)


BindingDB Entry DOI: 10.7270/Q2TD9VZH
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 (HIV-1))		BDBM128419
PNG
(US8802724, 23b | US8802724, 23d)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCC(OCc3ccccc3)C12
Show InChI InChI=1S/C35H44N2O9S/c1-24(2)19-37(47(40,41)28-16-14-27(42-3)15-17-28)20-30(38)29(18-25-10-6-4-7-11-25)36-35(39)46-32-23-45-34-33(32)31(22-44-34)43-21-26-12-8-5-9-13-26/h4-17,24,29-34,38H,18-23H2,1-3H3,(H,36,39)
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 0.0730n/an/an/an/an/an/an/an/a



Purdue Research Foundation

US Patent


Assay Description
The enzyme inhibitory activity (Ki) was determined according to an assay protocol reported by Toth and Marshall (Toth, M. V.; Marshall, G. R. Int. J....

US Patent US8802724 (2014)


BindingDB Entry DOI: 10.7270/Q2445K5D
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM171378
PNG
(US9085571, Table 1, Compound 26)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(c1)C(=O)N(C)Cc1csc(C)n1 |r|
Show InChI InChI=1S/C35H42N4O6S2/c1-24(2)20-39(47(43,44)31-16-14-30(45-5)15-17-31)22-33(40)32(18-26-10-7-6-8-11-26)37-34(41)27-12-9-13-28(19-27)35(42)38(4)21-29-23-46-25(3)36-29/h6-17,19,23-24,32-33,40H,18,20-22H2,1-5H3,(H,37,41)/t32-,33+/m0/s1
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 0.100n/an/an/an/an/an/an/an/a



Purdue Research Foundation

US Patent


Assay Description
Without being bound by theory, it is suggested that the compounds described herein may exert their utility by the inhibition of proteases encoded by ...

US Patent US9085571 (2015)


BindingDB Entry DOI: 10.7270/Q2N01590
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(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 |r|
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
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 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)


BindingDB Entry DOI: 10.7270/Q2TD9VZH
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(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 |r|
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
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 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)


BindingDB Entry DOI: 10.7270/Q2TD9VZH
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(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 |r|
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
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 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)


BindingDB Entry DOI: 10.7270/Q2TD9VZH
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(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 |r|
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
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 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)


BindingDB Entry DOI: 10.7270/Q2TD9VZH
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(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 |r|
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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 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)


BindingDB Entry DOI: 10.7270/Q2TD9VZH
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM171372
PNG
(US9085571, Table 1, Compound 20)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(C)cc(c1)C(=O)N(C)Cc1nc(C)oc1C |r|
Show InChI InChI=1S/C37H46N4O7S/c1-24(2)21-41(49(45,46)32-15-13-31(47-7)14-16-32)23-35(42)33(19-28-11-9-8-10-12-28)39-36(43)29-17-25(3)18-30(20-29)37(44)40(6)22-34-26(4)48-27(5)38-34/h8-18,20,24,33,35,42H,19,21-23H2,1-7H3,(H,39,43)/t33-,35+/m0/s1
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 0.200n/a 30n/an/an/an/an/an/a



Purdue Research Foundation

US Patent


Assay Description
Without being bound by theory, it is suggested that the compounds described herein may exert their utility by the inhibition of proteases encoded by ...

US Patent US9085571 (2015)


BindingDB Entry DOI: 10.7270/Q2N01590
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 (HIV-1))		BDBM128419
PNG
(US8802724, 23b | US8802724, 23d)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCC(OCc3ccccc3)C12
Show InChI InChI=1S/C35H44N2O9S/c1-24(2)19-37(47(40,41)28-16-14-27(42-3)15-17-28)20-30(38)29(18-25-10-6-4-7-11-25)36-35(39)46-32-23-45-34-33(32)31(22-44-34)43-21-26-12-8-5-9-13-26/h4-17,24,29-34,38H,18-23H2,1-3H3,(H,36,39)
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 0.300n/an/an/an/an/an/an/an/a



Purdue Research Foundation

US Patent


Assay Description
The enzyme inhibitory activity (Ki) was determined according to an assay protocol reported by Toth and Marshall (Toth, M. V.; Marshall, G. R. Int. J....

US Patent US8802724 (2014)


BindingDB Entry DOI: 10.7270/Q2445K5D
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM171370
PNG
(US9085571, Table 1, Compound 18)
Show SMILES COCc1coc(CN(C)C(=O)c2cccc(c2)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(OC)cc2)n1 |r|
Show InChI InChI=1S/C36H44N4O8S/c1-25(2)20-40(49(44,45)31-16-14-30(47-5)15-17-31)21-33(41)32(18-26-10-7-6-8-11-26)38-35(42)27-12-9-13-28(19-27)36(43)39(3)22-34-37-29(23-46-4)24-48-34/h6-17,19,24-25,32-33,41H,18,20-23H2,1-5H3,(H,38,42)/t32-,33+/m0/s1
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 0.300n/an/an/an/an/an/an/an/a



Purdue Research Foundation

US Patent


Assay Description
Without being bound by theory, it is suggested that the compounds described herein may exert their utility by the inhibition of proteases encoded by ...

US Patent US9085571 (2015)


BindingDB Entry DOI: 10.7270/Q2N01590
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(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 |r|
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
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 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)


BindingDB Entry DOI: 10.7270/Q2TD9VZH
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(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 |r|
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
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 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)


BindingDB Entry DOI: 10.7270/Q2TD9VZH
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(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 |r|
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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 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)


BindingDB Entry DOI: 10.7270/Q2TD9VZH
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(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 |r|
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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 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)


BindingDB Entry DOI: 10.7270/Q2TD9VZH
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM171354
PNG
(US9085571, Table 1, Compound 2)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(c1)C(=O)N(C)Cc1nc(C)co1 |r|
Show InChI InChI=1S/C35H42N4O7S/c1-24(2)20-39(47(43,44)30-16-14-29(45-5)15-17-30)21-32(40)31(18-26-10-7-6-8-11-26)37-34(41)27-12-9-13-28(19-27)35(42)38(4)22-33-36-25(3)23-46-33/h6-17,19,23-24,31-32,40H,18,20-22H2,1-5H3,(H,37,41)/t31-,32+/m0/s1
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 0.600n/a 20n/an/an/an/an/an/a



Purdue Research Foundation

US Patent


Assay Description
Without being bound by theory, it is suggested that the compounds described herein may exert their utility by the inhibition of proteases encoded by ...

US Patent US9085571 (2015)


BindingDB Entry DOI: 10.7270/Q2N01590
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM171353
PNG
(US9085571, Table 1, Compound 1)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(c1)C(=O)N(C)Cc1oc(C)nc1C |r|
Show InChI InChI=1S/C36H44N4O7S/c1-24(2)21-40(48(44,45)31-17-15-30(46-6)16-18-31)22-33(41)32(19-27-11-8-7-9-12-27)38-35(42)28-13-10-14-29(20-28)36(43)39(5)23-34-25(3)37-26(4)47-34/h7-18,20,24,32-33,41H,19,21-23H2,1-6H3,(H,38,42)/t32-,33+/m0/s1
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 0.600n/an/an/an/an/an/an/an/a



Purdue Research Foundation

US Patent


Assay Description
Without being bound by theory, it is suggested that the compounds described herein may exert their utility by the inhibition of proteases encoded by ...

US Patent US9085571 (2015)


BindingDB Entry DOI: 10.7270/Q2N01590
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM171371
PNG
(US9085571, Table 1, Compound 19)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(c1)C(=O)N(C)Cc1nc(C)co1)S(=O)(=O)c1ccc(CO)cc1 |r|
Show InChI InChI=1S/C35H42N4O7S/c1-24(2)19-39(47(44,45)30-15-13-27(22-40)14-16-30)20-32(41)31(17-26-9-6-5-7-10-26)37-34(42)28-11-8-12-29(18-28)35(43)38(4)21-33-36-25(3)23-46-33/h5-16,18,23-24,31-32,40-41H,17,19-22H2,1-4H3,(H,37,42)/t31-,32+/m0/s1
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 0.600n/an/an/an/an/an/an/an/a



Purdue Research Foundation

US Patent


Assay Description
Without being bound by theory, it is suggested that the compounds described herein may exert their utility by the inhibition of proteases encoded by ...

US Patent US9085571 (2015)


BindingDB Entry DOI: 10.7270/Q2N01590
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(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 |r|
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
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 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)


BindingDB Entry DOI: 10.7270/Q2TD9VZH
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(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 |r|
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
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 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)


BindingDB Entry DOI: 10.7270/Q2TD9VZH
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM171374
PNG
(US9085571, Table 1, Compound 22)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(OC)cc(c1)C(=O)N(C)Cc1nc(C)oc1C |r|
Show InChI InChI=1S/C37H46N4O8S/c1-24(2)21-41(50(45,46)32-15-13-30(47-6)14-16-32)23-35(42)33(17-27-11-9-8-10-12-27)39-36(43)28-18-29(20-31(19-28)48-7)37(44)40(5)22-34-25(3)49-26(4)38-34/h8-16,18-20,24,33,35,42H,17,21-23H2,1-7H3,(H,39,43)/t33-,35+/m0/s1
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 1n/an/an/an/an/an/an/an/a



Purdue Research Foundation

US Patent


Assay Description
Without being bound by theory, it is suggested that the compounds described herein may exert their utility by the inhibition of proteases encoded by ...

US Patent US9085571 (2015)


BindingDB Entry DOI: 10.7270/Q2N01590
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(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 |r|
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
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 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)


BindingDB Entry DOI: 10.7270/Q2TD9VZH
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM171380
PNG
(US9085571, Table 1, Compound 28)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(c1)C(=O)N(C)Cc1nc(C)oc1C)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C35H43N5O6S/c1-23(2)20-40(47(44,45)30-16-14-29(36)15-17-30)22-33(41)31(18-26-10-7-6-8-11-26)38-34(42)27-12-9-13-28(19-27)35(43)39(5)21-32-24(3)46-25(4)37-32/h6-17,19,23,31,33,41H,18,20-22,36H2,1-5H3,(H,38,42)/t31-,33+/m0/s1
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 2n/an/an/an/an/an/an/an/a



Purdue Research Foundation

US Patent


Assay Description
Without being bound by theory, it is suggested that the compounds described herein may exert their utility by the inhibition of proteases encoded by ...

US Patent US9085571 (2015)


BindingDB Entry DOI: 10.7270/Q2N01590
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM171382
PNG
(US9085571, Table 1, Compound 30)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(c1)C(=O)N1CCC[C@@H]1c1nc(C)cs1 |r|
Show InChI InChI=1S/C37H44N4O6S2/c1-25(2)22-40(49(45,46)31-17-15-30(47-4)16-18-31)23-34(42)32(20-27-10-6-5-7-11-27)39-35(43)28-12-8-13-29(21-28)37(44)41-19-9-14-33(41)36-38-26(3)24-48-36/h5-8,10-13,15-18,21,24-25,32-34,42H,9,14,19-20,22-23H2,1-4H3,(H,39,43)/t32-,33+,34+/m0/s1
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 4.01n/a 32n/an/an/an/an/an/a



Purdue Research Foundation

US Patent


Assay Description
Without being bound by theory, it is suggested that the compounds described herein may exert their utility by the inhibition of proteases encoded by ...

US Patent US9085571 (2015)


BindingDB Entry DOI: 10.7270/Q2N01590
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM171375
PNG
(US9085571, Table 1, Compound 23)
Show SMILES CNc1cc(cc(c1)C(=O)N(C)Cc1nc(C)oc1C)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C37H47N5O7S/c1-24(2)21-42(50(46,47)32-15-13-31(48-7)14-16-32)23-35(43)33(17-27-11-9-8-10-12-27)40-36(44)28-18-29(20-30(19-28)38-5)37(45)41(6)22-34-25(3)49-26(4)39-34/h8-16,18-20,24,33,35,38,43H,17,21-23H2,1-7H3,(H,40,44)/t33-,35+/m0/s1
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 5n/an/an/an/an/an/an/an/a



Purdue Research Foundation

US Patent


Assay Description
Without being bound by theory, it is suggested that the compounds described herein may exert their utility by the inhibition of proteases encoded by ...

US Patent US9085571 (2015)


BindingDB Entry DOI: 10.7270/Q2N01590
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM171365
PNG
(US9085571, Table 1, Compound 13)
Show SMILES CN(Cc1nc(C)oc1C)C(=O)c1cccc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C39H53N5O5/c1-25-33(40-26(2)49-25)23-43(6)38(48)30-18-12-17-29(20-30)36(46)41-32(19-27-13-8-7-9-14-27)35(45)24-44-22-31-16-11-10-15-28(31)21-34(44)37(47)42-39(3,4)5/h7-9,12-14,17-18,20,28,31-32,34-35,45H,10-11,15-16,19,21-24H2,1-6H3,(H,41,46)(H,42,47)/t28-,31+,32-,34-,35+/m0/s1
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 5n/an/an/an/an/an/an/an/a



Purdue Research Foundation

US Patent


Assay Description
Without being bound by theory, it is suggested that the compounds described herein may exert their utility by the inhibition of proteases encoded by ...

US Patent US9085571 (2015)


BindingDB Entry DOI: 10.7270/Q2N01590
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(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 |r|
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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 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)


BindingDB Entry DOI: 10.7270/Q2TD9VZH
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM171373
PNG
(US9085571, Table 1, Compound 21)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cncc(c1)C(=O)N(C)Cc1nc(C)oc1C |r|
Show InChI InChI=1S/C35H43N5O7S/c1-23(2)20-40(48(44,45)30-14-12-29(46-6)13-15-30)22-33(41)31(16-26-10-8-7-9-11-26)38-34(42)27-17-28(19-36-18-27)35(43)39(5)21-32-24(3)47-25(4)37-32/h7-15,17-19,23,31,33,41H,16,20-22H2,1-6H3,(H,38,42)/t31-,33+/m0/s1
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 6n/an/an/an/an/an/an/an/a



Purdue Research Foundation

US Patent


Assay Description
Without being bound by theory, it is suggested that the compounds described herein may exert their utility by the inhibition of proteases encoded by ...

US Patent US9085571 (2015)


BindingDB Entry DOI: 10.7270/Q2N01590
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(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 |r|
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
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 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)


BindingDB Entry DOI: 10.7270/Q2TD9VZH
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(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 |r|
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
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 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)


BindingDB Entry DOI: 10.7270/Q2TD9VZH
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(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 |r|
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
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 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)


BindingDB Entry DOI: 10.7270/Q2TD9VZH
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM171357
PNG
(US9085571, Table 1, Compound 5)
Show SMILES Cc1nc(CNC(=O)c2cccc(c2)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)c(C)o1 |r|
Show InChI InChI=1S/C38H51N5O5/c1-24-32(40-25(2)48-24)21-39-35(45)28-16-11-17-29(19-28)36(46)41-31(18-26-12-7-6-8-13-26)34(44)23-43-22-30-15-10-9-14-27(30)20-33(43)37(47)42-38(3,4)5/h6-8,11-13,16-17,19,27,30-31,33-34,44H,9-10,14-15,18,20-23H2,1-5H3,(H,39,45)(H,41,46)(H,42,47)/t27-,30+,31-,33-,34+/m0/s1
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 20n/an/an/an/an/an/an/an/a



Purdue Research Foundation

US Patent


Assay Description
Without being bound by theory, it is suggested that the compounds described herein may exert their utility by the inhibition of proteases encoded by ...

US Patent US9085571 (2015)


BindingDB Entry DOI: 10.7270/Q2N01590
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM171369
PNG
(US9085571, Table 1, Compound 17)
Show SMILES CCCN(C)C(=O)c1cc(OC)cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C34H45N3O7S/c1-7-17-36(4)34(40)27-19-26(20-29(21-27)44-6)33(39)35-31(18-25-11-9-8-10-12-25)32(38)23-37(22-24(2)3)45(41,42)30-15-13-28(43-5)14-16-30/h8-16,19-21,24,31-32,38H,7,17-18,22-23H2,1-6H3,(H,35,39)/t31-,32+/m0/s1
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 20n/an/an/an/an/an/an/an/a



Purdue Research Foundation

US Patent


Assay Description
Without being bound by theory, it is suggested that the compounds described herein may exert their utility by the inhibition of proteases encoded by ...

US Patent US9085571 (2015)


BindingDB Entry DOI: 10.7270/Q2N01590
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM171367
PNG
(US9085571, Table 1, Compound 15)
Show SMILES CCCN(CCC)C(=O)c1cccc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C35H47N3O6S/c1-6-20-37(21-7-2)35(41)29-15-11-14-28(23-29)34(40)36-32(22-27-12-9-8-10-13-27)33(39)25-38(24-26(3)4)45(42,43)31-18-16-30(44-5)17-19-31/h8-19,23,26,32-33,39H,6-7,20-22,24-25H2,1-5H3,(H,36,40)/t32-,33+/m0/s1
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 20n/an/an/an/an/an/an/an/a



Purdue Research Foundation

US Patent


Assay Description
Without being bound by theory, it is suggested that the compounds described herein may exert their utility by the inhibition of proteases encoded by ...

US Patent US9085571 (2015)


BindingDB Entry DOI: 10.7270/Q2N01590
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(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 |r|
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
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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)


BindingDB Entry DOI: 10.7270/Q2TD9VZH
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM171381
PNG
(US9085571, Table 1, Compound 29)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(c1)C(=O)N1CCC[C@H]1c1nc(C)cs1 |r|
Show InChI InChI=1S/C37H44N4O6S2/c1-25(2)22-40(49(45,46)31-17-15-30(47-4)16-18-31)23-34(42)32(20-27-10-6-5-7-11-27)39-35(43)28-12-8-13-29(21-28)37(44)41-19-9-14-33(41)36-38-26(3)24-48-36/h5-8,10-13,15-18,21,24-25,32-34,42H,9,14,19-20,22-23H2,1-4H3,(H,39,43)/t32-,33-,34+/m0/s1
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 30n/an/an/an/an/an/an/an/a



Purdue Research Foundation

US Patent


Assay Description
Without being bound by theory, it is suggested that the compounds described herein may exert their utility by the inhibition of proteases encoded by ...

US Patent US9085571 (2015)


BindingDB Entry DOI: 10.7270/Q2N01590
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(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 |r|
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
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 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)


BindingDB Entry DOI: 10.7270/Q2TD9VZH
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM171363
PNG
(US9085571, Table 1, Compound 11)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(OC)cc(c1)C(=O)N(C)C1CCCCC1 |r|
Show InChI InChI=1S/C37H49N3O7S/c1-26(2)24-40(48(44,45)33-18-16-31(46-4)17-19-33)25-35(41)34(20-27-12-8-6-9-13-27)38-36(42)28-21-29(23-32(22-28)47-5)37(43)39(3)30-14-10-7-11-15-30/h6,8-9,12-13,16-19,21-23,26,30,34-35,41H,7,10-11,14-15,20,24-25H2,1-5H3,(H,38,42)/t34-,35+/m0/s1
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 40n/an/an/an/an/an/an/an/a



Purdue Research Foundation

US Patent


Assay Description
Without being bound by theory, it is suggested that the compounds described herein may exert their utility by the inhibition of proteases encoded by ...

US Patent US9085571 (2015)


BindingDB Entry DOI: 10.7270/Q2N01590
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM171364
PNG
(US9085571, Table 1, Compound 12)
Show SMILES CCCNC(=O)c1cc(OC)cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C33H43N3O7S/c1-6-16-34-32(38)25-18-26(20-28(19-25)43-5)33(39)35-30(17-24-10-8-7-9-11-24)31(37)22-36(21-23(2)3)44(40,41)29-14-12-27(42-4)13-15-29/h7-15,18-20,23,30-31,37H,6,16-17,21-22H2,1-5H3,(H,34,38)(H,35,39)/t30-,31+/m0/s1
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 50n/an/an/an/an/an/an/an/a



Purdue Research Foundation

US Patent


Assay Description
Without being bound by theory, it is suggested that the compounds described herein may exert their utility by the inhibition of proteases encoded by ...

US Patent US9085571 (2015)


BindingDB Entry DOI: 10.7270/Q2N01590
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM171376
PNG
(US9085571, Table 1, Compound 24)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(cc1)C(=O)N(C)Cc1nc(C)oc1C |r|
Show InChI InChI=1S/C36H44N4O7S/c1-24(2)21-40(48(44,45)31-18-16-30(46-6)17-19-31)23-34(41)32(20-27-10-8-7-9-11-27)38-35(42)28-12-14-29(15-13-28)36(43)39(5)22-33-25(3)47-26(4)37-33/h7-19,24,32,34,41H,20-23H2,1-6H3,(H,38,42)/t32-,34+/m0/s1
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 70n/an/an/an/an/an/an/an/a



Purdue Research Foundation

US Patent


Assay Description
Without being bound by theory, it is suggested that the compounds described herein may exert their utility by the inhibition of proteases encoded by ...

US Patent US9085571 (2015)


BindingDB Entry DOI: 10.7270/Q2N01590
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM171377
PNG
(US9085571, Table 1, Compound 25)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(N)cc(c1)C(=O)N(C)Cc1nc(C)oc1C |r|
Show InChI InChI=1S/C36H45N5O7S/c1-23(2)20-41(49(45,46)31-14-12-30(47-6)13-15-31)22-34(42)32(16-26-10-8-7-9-11-26)39-35(43)27-17-28(19-29(37)18-27)36(44)40(5)21-33-24(3)48-25(4)38-33/h7-15,17-19,23,32,34,42H,16,20-22,37H2,1-6H3,(H,39,43)/t32-,34+/m0/s1
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 100n/an/an/an/an/an/an/an/a



Purdue Research Foundation

US Patent


Assay Description
Without being bound by theory, it is suggested that the compounds described herein may exert their utility by the inhibition of proteases encoded by ...

US Patent US9085571 (2015)


BindingDB Entry DOI: 10.7270/Q2N01590
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM171366
PNG
(US9085571, Table 1, Compound 14)
Show SMILES CCCN(CCC)C(=O)c1cccc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C38H56N4O4/c1-6-20-41(21-7-2)37(46)30-19-13-18-29(23-30)35(44)39-32(22-27-14-9-8-10-15-27)34(43)26-42-25-31-17-12-11-16-28(31)24-33(42)36(45)40-38(3,4)5/h8-10,13-15,18-19,23,28,31-34,43H,6-7,11-12,16-17,20-22,24-26H2,1-5H3,(H,39,44)(H,40,45)/t28-,31+,32-,33-,34+/m0/s1
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 100n/an/an/an/an/an/an/an/a



Purdue Research Foundation

US Patent


Assay Description
Without being bound by theory, it is suggested that the compounds described herein may exert their utility by the inhibition of proteases encoded by ...

US Patent US9085571 (2015)


BindingDB Entry DOI: 10.7270/Q2N01590
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM171368
PNG
(US9085571, Table 1, Compound 16)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(CN(C)Cc2csc(C)n2)c1 |r|
Show InChI InChI=1S/C35H44N4O5S2/c1-25(2)20-39(46(42,43)32-16-14-31(44-5)15-17-32)23-34(40)33(19-27-10-7-6-8-11-27)37-35(41)29-13-9-12-28(18-29)21-38(4)22-30-24-45-26(3)36-30/h6-18,24-25,33-34,40H,19-23H2,1-5H3,(H,37,41)/t33-,34+/m0/s1
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 200n/an/an/an/an/an/an/an/a



Purdue Research Foundation

US Patent


Assay Description
Without being bound by theory, it is suggested that the compounds described herein may exert their utility by the inhibition of proteases encoded by ...

US Patent US9085571 (2015)


BindingDB Entry DOI: 10.7270/Q2N01590
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM171361
PNG
(US9085571, Table 1, Compound 9)
Show SMILES CNc1cc(cc(c1)C(=O)N(C)C1CCCCC1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C37H50N4O6S/c1-26(2)24-41(48(45,46)33-18-16-32(47-5)17-19-33)25-35(42)34(20-27-12-8-6-9-13-27)39-36(43)28-21-29(23-30(22-28)38-3)37(44)40(4)31-14-10-7-11-15-31/h6,8-9,12-13,16-19,21-23,26,31,34-35,38,42H,7,10-11,14-15,20,24-25H2,1-5H3,(H,39,43)/t34-,35+/m0/s1
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 200n/an/an/an/an/an/an/an/a



Purdue Research Foundation

US Patent


Assay Description
Without being bound by theory, it is suggested that the compounds described herein may exert their utility by the inhibition of proteases encoded by ...

US Patent US9085571 (2015)


BindingDB Entry DOI: 10.7270/Q2N01590
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM171362
PNG
(US9085571, Table 1, Compound 10)
Show SMILES CCCN(C)C(=O)c1cc(NC)cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C34H46N4O6S/c1-7-17-37(5)34(41)27-19-26(20-28(21-27)35-4)33(40)36-31(18-25-11-9-8-10-12-25)32(39)23-38(22-24(2)3)45(42,43)30-15-13-29(44-6)14-16-30/h8-16,19-21,24,31-32,35,39H,7,17-18,22-23H2,1-6H3,(H,36,40)/t31-,32+/m0/s1
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 200n/an/an/an/an/an/an/an/a



Purdue Research Foundation

US Patent


Assay Description
Without being bound by theory, it is suggested that the compounds described herein may exert their utility by the inhibition of proteases encoded by ...

US Patent US9085571 (2015)


BindingDB Entry DOI: 10.7270/Q2N01590
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM171360
PNG
(US9085571, Table 1, Compound 8)
Show SMILES CCCNC(=O)c1cc(NC)cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C33H44N4O6S/c1-6-16-35-32(39)25-18-26(20-27(19-25)34-4)33(40)36-30(17-24-10-8-7-9-11-24)31(38)22-37(21-23(2)3)44(41,42)29-14-12-28(43-5)13-15-29/h7-15,18-20,23,30-31,34,38H,6,16-17,21-22H2,1-5H3,(H,35,39)(H,36,40)/t30-,31+/m0/s1
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 300n/an/an/an/an/an/an/an/a



Purdue Research Foundation

US Patent


Assay Description
Without being bound by theory, it is suggested that the compounds described herein may exert their utility by the inhibition of proteases encoded by ...

US Patent US9085571 (2015)


BindingDB Entry DOI: 10.7270/Q2N01590
More data for this
Ligand-Target Pair
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