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Compile Data Set for Download or QSAR

Found 30 hits Enz. Inhib. hit(s) with all data for entry = 7060   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
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
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
PDB

UniProtKB/TrEMBL

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US Patent
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
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
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
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
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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US Patent
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
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
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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US Patent
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))
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
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
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
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))
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
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
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
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
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))
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
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
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
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))
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
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
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
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))
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
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
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
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))
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
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
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
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
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
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
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
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
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))
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
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))
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
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))
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
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
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM171355
PNG
(US9085571, Table 1, Compound 3)
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)C1CCCCC1
Show InChI InChI=1S/C36H48N4O6S/c1-25(2)23-40(47(44,45)32-17-15-31(46-4)16-18-32)24-34(41)33(19-26-11-7-5-8-12-26)38-35(42)27-20-28(22-29(37)21-27)36(43)39(3)30-13-9-6-10-14-30/h5,7-8,11-12,15-18,20-22,25,30,33-34,41H,6,9-10,13-14,19,23-24,37H2,1-4H3,(H,38,42)/t33-,34+/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
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM171356
PNG
(US9085571, Table 1, Compound 4)
Show SMILES CCCNC(=O)c1cc(N)cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1
Show InChI InChI=1S/C32H42N4O6S/c1-5-15-34-31(38)24-17-25(19-26(33)18-24)32(39)35-29(16-23-9-7-6-8-10-23)30(37)21-36(20-22(2)3)43(40,41)28-13-11-27(42-4)12-14-28/h6-14,17-19,22,29-30,37H,5,15-16,20-21,33H2,1-4H3,(H,34,38)(H,35,39)/t29-,30+/m0/s1
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400n/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))
BDBM171379
PNG
(US9085571, Table 1, Compound 27)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1C(=O)N(C)Cc1nc(C)oc1C
Show InChI InChI=1S/C36H44N4O7S/c1-24(2)21-40(48(44,45)29-18-16-28(46-6)17-19-29)23-34(41)32(20-27-12-8-7-9-13-27)38-35(42)30-14-10-11-15-31(30)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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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))
BDBM171358
PNG
(US9085571, Table 1, Compound 6)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(cc(c1)C(=O)N(C)C1CCCCC1)N(C)C(=O)OC(C)(C)C
Show InChI InChI=1S/C42H58N4O8S/c1-29(2)27-46(55(51,52)36-21-19-35(53-8)20-22-36)28-38(47)37(23-30-15-11-9-12-16-30)43-39(48)31-24-32(40(49)44(6)33-17-13-10-14-18-33)26-34(25-31)45(7)41(50)54-42(3,4)5/h9,11-12,15-16,19-22,24-26,29,33,37-38,47H,10,13-14,17-18,23,27-28H2,1-8H3,(H,43,48)/t37-,38+/m0/s1
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1.00E+3n/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))
BDBM171359
PNG
(US9085571, Table 1, Compound 7)
Show SMILES CCCN(C)C(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1)N(C)C(=O)OC(C)(C)C
Show InChI InChI=1S/C39H54N4O8S/c1-10-20-41(7)37(46)30-22-29(23-31(24-30)42(8)38(47)51-39(4,5)6)36(45)40-34(21-28-14-12-11-13-15-28)35(44)26-43(25-27(2)3)52(48,49)33-18-16-32(50-9)17-19-33/h11-19,22-24,27,34-35,44H,10,20-21,25-26H2,1-9H3,(H,40,45)/t34-,35+/m0/s1
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1.00E+3n/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