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Compile Data Set for Download or QSAR

Found 2468 hits Enz. Inhib. hit(s) with Target = 'Protease'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM180174
PNG
(US9133157, 56)
Show SMILES COC(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@H](c1ccc(s1)[C@@H](CO)N(CCC(C)(C)C)S(=O)(=O)c1ccc(CO)c(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C39H43F6N3O7S2/c1-37(2,3)19-20-48(57(53,54)27-16-15-26(22-49)28(21-27)38(40,41)42)29(23-50)30-17-18-31(56-30)34(39(43,44)45)47-35(51)33(46-36(52)55-4)32(24-11-7-5-8-12-24)25-13-9-6-10-14-25/h5-18,21,29,32-34,49-50H,19-20,22-23H2,1-4H3,(H,46,52)(H,47,51)/t29-,33+,34-/m1/s1
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US Patent
n/an/a 59.4n/an/an/an/a5.525



Merck Canada Inc.

US Patent


Assay Description
The inhibition of WT HIV-1 protease was studied using the reaction of the protease (expressed in Eschericia coli) with a peptide substrate [Val-Ser-G...


US Patent US9133157 (2015)


BindingDB Entry DOI: 10.7270/Q2Q52NDV
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM180175
PNG
(US9133157, 57)
Show SMILES COC(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@H](c1ccc(s1)[C@@H](CO)N(CCC(C)(C)C)S(=O)(=O)c1ccc(N)cn1)C(F)(F)F
Show InChI InChI=1S/C36H42F3N5O6S2/c1-35(2,3)19-20-44(52(48,49)29-18-15-25(40)21-41-29)26(22-45)27-16-17-28(51-27)32(36(37,38)39)43-33(46)31(42-34(47)50-4)30(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-18,21,26,30-32,45H,19-20,22,40H2,1-4H3,(H,42,47)(H,43,46)/t26-,31+,32-/m1/s1
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n/an/a 1.32n/an/an/an/a5.525



Merck Canada Inc.

US Patent


Assay Description
The inhibition of WT HIV-1 protease was studied using the reaction of the protease (expressed in Eschericia coli) with a peptide substrate [Val-Ser-G...


US Patent US9133157 (2015)


BindingDB Entry DOI: 10.7270/Q2Q52NDV
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM180176
PNG
(US9133157, 58)
Show SMILES COC(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@H](c1ccc(s1)[C@@H](CO)N(CCC(C)(C)C)S(=O)(=O)c1ccc2snnc2c1)C(F)(F)F
Show InChI InChI=1S/C37H40F3N5O6S3/c1-36(2,3)19-20-45(54(49,50)25-15-16-28-26(21-25)43-44-53-28)27(22-46)29-17-18-30(52-29)33(37(38,39)40)42-34(47)32(41-35(48)51-4)31(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-18,21,27,31-33,46H,19-20,22H2,1-4H3,(H,41,48)(H,42,47)/t27-,32+,33-/m1/s1
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n/an/a 2.71n/an/an/an/a5.525



Merck Canada Inc.

US Patent


Assay Description
The inhibition of WT HIV-1 protease was studied using the reaction of the protease (expressed in Eschericia coli) with a peptide substrate [Val-Ser-G...


US Patent US9133157 (2015)


BindingDB Entry DOI: 10.7270/Q2Q52NDV
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM180177
PNG
(US9133157, 59)
Show SMILES COC(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@H](c1ccc(s1)[C@@H](CO)N(CCC(C)(C)C)S(=O)(=O)c1cccc2[nH]ccc12)C(F)(F)F
Show InChI InChI=1S/C39H43F3N4O6S2/c1-38(2,3)21-23-46(54(50,51)32-17-11-16-28-27(32)20-22-43-28)29(24-47)30-18-19-31(53-30)35(39(40,41)42)45-36(48)34(44-37(49)52-4)33(25-12-7-5-8-13-25)26-14-9-6-10-15-26/h5-20,22,29,33-35,43,47H,21,23-24H2,1-4H3,(H,44,49)(H,45,48)/t29-,34+,35-/m1/s1
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n/an/a 4.22n/an/an/an/a5.525



Merck Canada Inc.

US Patent


Assay Description
The inhibition of WT HIV-1 protease was studied using the reaction of the protease (expressed in Eschericia coli) with a peptide substrate [Val-Ser-G...


US Patent US9133157 (2015)


BindingDB Entry DOI: 10.7270/Q2Q52NDV
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM180178
PNG
(US9133157, 60)
Show SMILES COC(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@H](c1ccc(s1)[C@@H](CO)N(CC(C)C)S(=O)(=O)c1ccc(N)cc1)C(F)(F)F
Show InChI InChI=1S/C35H39F3N4O6S2/c1-22(2)20-42(50(46,47)26-16-14-25(39)15-17-26)27(21-43)28-18-19-29(49-28)32(35(36,37)38)41-33(44)31(40-34(45)48-3)30(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-19,22,27,30-32,43H,20-21,39H2,1-3H3,(H,40,45)(H,41,44)/t27-,31+,32-/m1/s1
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n/an/a 2.01n/an/an/an/a5.525



Merck Canada Inc.

US Patent


Assay Description
The inhibition of WT HIV-1 protease was studied using the reaction of the protease (expressed in Eschericia coli) with a peptide substrate [Val-Ser-G...


US Patent US9133157 (2015)


BindingDB Entry DOI: 10.7270/Q2Q52NDV
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM60624
PNG
(BDBM180195 | US9133157, 47)
Show SMILES COC(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@H](c1ccc(s1)[C@@H](CO)N(C(C)C)S(=O)(=O)c1ccc(N)cc1)C(F)(F)F
Show InChI InChI=1S/C34H37F3N4O6S2/c1-21(2)41(49(45,46)25-16-14-24(38)15-17-25)26(20-42)27-18-19-28(48-27)31(34(35,36)37)40-32(43)30(39-33(44)47-3)29(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-19,21,26,29-31,42H,20,38H2,1-3H3,(H,39,44)(H,40,43)/t26-,30+,31-/m1/s1
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n/an/a 33.7n/an/an/an/a5.525



Merck Canada Inc.

US Patent


Assay Description
The inhibition of WT HIV-1 protease was studied using the reaction of the protease (expressed in Eschericia coli) with a peptide substrate [Val-Ser-G...


US Patent US9133157 (2015)


BindingDB Entry DOI: 10.7270/Q2Q52NDV
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM60625
PNG
(US9133157, 106)
Show SMILES COC(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@H](c1ccc(s1)[C@@H](CO)N(C(C)C)S(=O)(=O)c1ccc2ncsc2c1)C(F)(F)F
Show InChI InChI=1S/C35H35F3N4O6S3/c1-21(2)42(51(46,47)24-14-15-25-29(18-24)49-20-39-25)26(19-43)27-16-17-28(50-27)32(35(36,37)38)41-33(44)31(40-34(45)48-3)30(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-18,20-21,26,30-32,43H,19H2,1-3H3,(H,40,45)(H,41,44)/t26-,31+,32-/m1/s1
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n/an/a 34.7n/an/an/an/a5.525



Merck Canada Inc.

US Patent


Assay Description
The inhibition of WT HIV-1 protease was studied using the reaction of the protease (expressed in Eschericia coli) with a peptide substrate [Val-Ser-G...


US Patent US9133157 (2015)


BindingDB Entry DOI: 10.7270/Q2Q52NDV
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM60626
PNG
(US9133157, 107)
Show SMILES COC(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@H](c1ccc(s1)[C@@H](CO)N(C(C)C)S(=O)(=O)c1ccc2[nH]ncc2c1)C(F)(F)F
Show InChI InChI=1S/C35H36F3N5O6S2/c1-21(2)43(51(47,48)25-14-15-26-24(18-25)19-39-42-26)27(20-44)28-16-17-29(50-28)32(35(36,37)38)41-33(45)31(40-34(46)49-3)30(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-19,21,27,30-32,44H,20H2,1-3H3,(H,39,42)(H,40,46)(H,41,45)/t27-,31+,32-/m1/s1
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n/an/a 23.4n/an/an/an/a5.525



Merck Canada Inc.

US Patent


Assay Description
The inhibition of WT HIV-1 protease was studied using the reaction of the protease (expressed in Eschericia coli) with a peptide substrate [Val-Ser-G...


US Patent US9133157 (2015)


BindingDB Entry DOI: 10.7270/Q2Q52NDV
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM60627
PNG
(US9133157, 108)
Show SMILES COC(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@H](c1ccc(s1)[C@@H](CO)N(C(C)C)S(=O)(=O)c1ccc(N)cc1F)C(F)(F)F
Show InChI InChI=1S/C34H36F4N4O6S2/c1-20(2)42(50(46,47)28-17-14-23(39)18-24(28)35)25(19-43)26-15-16-27(49-26)31(34(36,37)38)41-32(44)30(40-33(45)48-3)29(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-18,20,25,29-31,43H,19,39H2,1-3H3,(H,40,45)(H,41,44)/t25-,30+,31-/m1/s1
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n/an/a 9.40n/an/an/an/a5.525



Merck Canada Inc.

US Patent


Assay Description
The inhibition of WT HIV-1 protease was studied using the reaction of the protease (expressed in Eschericia coli) with a peptide substrate [Val-Ser-G...


US Patent US9133157 (2015)


BindingDB Entry DOI: 10.7270/Q2Q52NDV
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus type 1 (HIV-1))
BDBM97447
PNG
(Aspartyl protease inhibitor, 13)
Show SMILES CC(C)CN(C[C@@H]1C[NH2+]CC1CN(Cc1ccccc1)C(=O)COc1c(C)cccc1C)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C33H43N3O4S/c1-25(2)20-36(41(38,39)31-16-9-6-10-17-31)23-30-19-34-18-29(30)22-35(21-28-14-7-5-8-15-28)32(37)24-40-33-26(3)12-11-13-27(33)4/h5-17,25,29-30,34H,18-24H2,1-4H3/p+1/t29?,30-/m0/s1
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n/an/a 2.20E+3n/an/an/an/a5.5n/a



Philipps-Universitšt Marburg



Assay Description
Binding constants for inhibition of HIV protease were determined as previously described.


ChemMedChem 1: 106-17 (2006)


Article DOI: 10.1002/cmdc.200500008
BindingDB Entry DOI: 10.7270/Q228067M
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus type 1 (HIV-1))
BDBM97448
PNG
(Aspartyl protease inhibitor, 14)
Show SMILES CC(C)CN(C[C@@H]1C[NH2+]CC1CN(Cc1ccccc1)C(=O)COc1c(C)cccc1C)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C33H44N4O4S/c1-24(2)19-37(42(39,40)31-15-13-30(34)14-16-31)22-29-18-35-17-28(29)21-36(20-27-11-6-5-7-12-27)32(38)23-41-33-25(3)9-8-10-26(33)4/h5-16,24,28-29,35H,17-23,34H2,1-4H3/p+1/t28?,29-/m0/s1
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n/an/a 3.30E+3n/an/an/an/a5.5n/a



Philipps-Universitšt Marburg



Assay Description
Binding constants for inhibition of HIV protease were determined as previously described.


ChemMedChem 1: 106-17 (2006)


Article DOI: 10.1002/cmdc.200500008
BindingDB Entry DOI: 10.7270/Q228067M
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus type 1 (HIV-1))
BDBM97449
PNG
(Aspartyl protease inhibitor, 15)
Show SMILES CC(C)CN(C[C@@H]1C[NH2+]CC1CN(Cc1ccccc1)C(=O)COc1c(C)cccc1C)S(=O)(=O)c1ccc(C)cc1
Show InChI InChI=1S/C34H45N3O4S/c1-25(2)20-37(42(39,40)32-16-14-26(3)15-17-32)23-31-19-35-18-30(31)22-36(21-29-12-7-6-8-13-29)33(38)24-41-34-27(4)10-9-11-28(34)5/h6-17,25,30-31,35H,18-24H2,1-5H3/p+1/t30?,31-/m0/s1
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n/an/a 1.21E+4n/an/an/an/a5.5n/a



Philipps-Universitšt Marburg



Assay Description
Binding constants for inhibition of HIV protease were determined as previously described.


ChemMedChem 1: 106-17 (2006)


Article DOI: 10.1002/cmdc.200500008
BindingDB Entry DOI: 10.7270/Q228067M
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus type 1 (HIV-1))
BDBM97450
PNG
(Aspartyl protease inhibitor, 16)
Show SMILES COc1cc(Br)c(OC(=O)N(CC2C[NH2+]C[C@H]2CN(CCc2ccc(Cl)cc2Cl)C(=O)CCCc2ccccc2)Cc2ccccc2)cc1OC
Show InChI InChI=1S/C40H44BrCl2N3O5/c1-49-37-21-34(41)36(22-38(37)50-2)51-40(48)46(25-29-12-7-4-8-13-29)27-32-24-44-23-31(32)26-45(19-18-30-16-17-33(42)20-35(30)43)39(47)15-9-14-28-10-5-3-6-11-28/h3-8,10-13,16-17,20-22,31-32,44H,9,14-15,18-19,23-27H2,1-2H3/p+1/t31-,32?/m0/s1
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n/an/a 1.98E+4n/an/an/an/a5.5n/a



Philipps-Universitšt Marburg



Assay Description
Binding constants for inhibition of HIV protease were determined as previously described.


ChemMedChem 1: 106-17 (2006)


Article DOI: 10.1002/cmdc.200500008
BindingDB Entry DOI: 10.7270/Q228067M
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus type 1 (HIV-1))
BDBM97451
PNG
(Aspartyl protease inhibitor, 17)
Show SMILES COc1cc(Br)c(OC(=O)N(CC2C[NH2+]C[C@H]2CN(CCc2ccc(Cl)cc2Cl)C(=O)CCN2C(=O)c3ccccc3C2=O)Cc2ccccc2)cc1OC
Show InChI InChI=1S/C41H41BrCl2N4O7/c1-53-36-19-33(42)35(20-37(36)54-2)55-41(52)47(23-26-8-4-3-5-9-26)25-29-22-45-21-28(29)24-46(16-14-27-12-13-30(43)18-34(27)44)38(49)15-17-48-39(50)31-10-6-7-11-32(31)40(48)51/h3-13,18-20,28-29,45H,14-17,21-25H2,1-2H3/p+1/t28-,29?/m0/s1
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n/an/a 2.21E+4n/an/an/an/a5.5n/a



Philipps-Universitšt Marburg



Assay Description
Binding constants for inhibition of HIV protease were determined as previously described.


ChemMedChem 1: 106-17 (2006)


Article DOI: 10.1002/cmdc.200500008
BindingDB Entry DOI: 10.7270/Q228067M
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM180236
PNG
(US9133157, 121)
Show SMILES COC(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@H](c1ccc(s1)[C@@H](CO)N(CCC(C)(C)C)S(=O)(=O)c1cn2ncnc2cn1)C(F)(F)F
Show InChI InChI=1S/C36H40F3N7O6S2/c1-35(2,3)17-18-46(54(50,51)29-20-45-28(19-40-29)41-22-42-45)25(21-47)26-15-16-27(53-26)32(36(37,38)39)44-33(48)31(43-34(49)52-4)30(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-16,19-20,22,25,30-32,47H,17-18,21H2,1-4H3,(H,43,49)(H,44,48)/t25-,31+,32-/m1/s1
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n/an/a 3.59n/an/an/an/a5.525



Merck Canada Inc.

US Patent


Assay Description
The inhibition of WT HIV-1 protease was studied using the reaction of the protease (expressed in Eschericia coli) with a peptide substrate [Val-Ser-G...


US Patent US9133157 (2015)


BindingDB Entry DOI: 10.7270/Q2Q52NDV
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM180217
PNG
(US9133157, 122 | US9133157, 99)
Show SMILES COC(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@H](c1ccc(s1)[C@@H](CO)N(CCC(C)(C)C)S(=O)(=O)c1cn2ccnc2cn1)C(F)(F)F
Show InChI InChI=1S/C37H41F3N6O6S2/c1-36(2,3)17-19-46(54(50,51)30-22-45-20-18-41-29(45)21-42-30)26(23-47)27-15-16-28(53-27)33(37(38,39)40)44-34(48)32(43-35(49)52-4)31(24-11-7-5-8-12-24)25-13-9-6-10-14-25/h5-16,18,20-22,26,31-33,47H,17,19,23H2,1-4H3,(H,43,49)(H,44,48)/t26-,32+,33-/m1/s1
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n/an/a 5.78n/an/an/an/a5.525



Merck Canada Inc.

US Patent


Assay Description
The inhibition of WT HIV-1 protease was studied using the reaction of the protease (expressed in Eschericia coli) with a peptide substrate [Val-Ser-G...


US Patent US9133157 (2015)


BindingDB Entry DOI: 10.7270/Q2Q52NDV
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM180238
PNG
(US9133157, 123)
Show SMILES COC(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(s1)[C@@H](CO)N(CC(C)C)S(=O)(=O)c1ccc2ncsc2c1
Show InChI InChI=1S/C35H38N4O6S3/c1-23(2)20-39(48(43,44)27-15-16-28-31(18-27)46-22-37-28)29(21-40)30-17-14-26(47-30)19-36-34(41)33(38-35(42)45-3)32(24-10-6-4-7-11-24)25-12-8-5-9-13-25/h4-18,22-23,29,32-33,40H,19-21H2,1-3H3,(H,36,41)(H,38,42)/t29-,33+/m1/s1
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n/an/a 6.30n/an/an/an/a5.525



Merck Canada Inc.

US Patent


Assay Description
The inhibition of WT HIV-1 protease was studied using the reaction of the protease (expressed in Eschericia coli) with a peptide substrate [Val-Ser-G...


US Patent US9133157 (2015)


BindingDB Entry DOI: 10.7270/Q2Q52NDV
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM180239
PNG
(US9133157, 124)
Show SMILES CC(C)CN(C(CO)c1ccc(CNC(=O)C(NC(=O)c2ccccc2)C(c2ccccc2)c2ccccc2F)s1)S(=O)(=O)c1ccc2ncsc2c1
Show InChI InChI=1S/C40H39FN4O5S3/c1-26(2)23-45(53(49,50)30-18-19-33-36(21-30)51-25-43-33)34(24-46)35-20-17-29(52-35)22-42-40(48)38(44-39(47)28-13-7-4-8-14-28)37(27-11-5-3-6-12-27)31-15-9-10-16-32(31)41/h3-21,25-26,34,37-38,46H,22-24H2,1-2H3,(H,42,48)(H,44,47)
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n/an/a 568n/an/an/an/a5.525



Merck Canada Inc.

US Patent


Assay Description
The inhibition of WT HIV-1 protease was studied using the reaction of the protease (expressed in Eschericia coli) with a peptide substrate [Val-Ser-G...


US Patent US9133157 (2015)


BindingDB Entry DOI: 10.7270/Q2Q52NDV
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM180240
PNG
(US9133157, 125)
Show SMILES CC(C)CN(C(CO)c1ccc(CNC(=O)C(NC(=O)c2ccccc2)C(c2ccccc2)c2ccnc3ccccc23)s1)S(=O)(=O)c1ccc2ncsc2c1
Show InChI InChI=1S/C43H41N5O5S3/c1-28(2)25-48(56(52,53)32-18-19-36-39(23-32)54-27-46-36)37(26-49)38-20-17-31(55-38)24-45-43(51)41(47-42(50)30-13-7-4-8-14-30)40(29-11-5-3-6-12-29)34-21-22-44-35-16-10-9-15-33(34)35/h3-23,27-28,37,40-41,49H,24-26H2,1-2H3,(H,45,51)(H,47,50)
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n/an/a 409n/an/an/an/a5.525



Merck Canada Inc.

US Patent


Assay Description
The inhibition of WT HIV-1 protease was studied using the reaction of the protease (expressed in Eschericia coli) with a peptide substrate [Val-Ser-G...


US Patent US9133157 (2015)


BindingDB Entry DOI: 10.7270/Q2Q52NDV
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM180241
PNG
(US9133157, 126)
Show SMILES CC(C)CN(C(CO)c1ccc(CNC(=O)C(NC(=O)c2ccccc2)C(c2c[nH]c3ncccc23)c2ccccc2)s1)S(=O)(=O)c1ccc2ncsc2c1
Show InChI InChI=1S/C41H40N6O5S3/c1-26(2)23-47(55(51,52)30-16-17-33-36(20-30)53-25-45-33)34(24-48)35-18-15-29(54-35)21-44-41(50)38(46-40(49)28-12-7-4-8-13-28)37(27-10-5-3-6-11-27)32-22-43-39-31(32)14-9-19-42-39/h3-20,22,25-26,34,37-38,48H,21,23-24H2,1-2H3,(H,42,43)(H,44,50)(H,46,49)
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n/an/a 4n/an/an/an/a5.525



Merck Canada Inc.

US Patent


Assay Description
The inhibition of WT HIV-1 protease was studied using the reaction of the protease (expressed in Eschericia coli) with a peptide substrate [Val-Ser-G...


US Patent US9133157 (2015)


BindingDB Entry DOI: 10.7270/Q2Q52NDV
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM180242
PNG
(US9133157, 127)
Show SMILES CC(C)CN(C(CO)c1ccc(CNC(=O)C(NC(=O)c2ccccc2)C(c2cn(C)c3ccccc23)c2ccccc2)s1)S(=O)(=O)c1ccc2ncsc2c1
Show InChI InChI=1S/C43H43N5O5S3/c1-28(2)24-48(56(52,53)32-19-20-35-39(22-32)54-27-45-35)37(26-49)38-21-18-31(55-38)23-44-43(51)41(46-42(50)30-14-8-5-9-15-30)40(29-12-6-4-7-13-29)34-25-47(3)36-17-11-10-16-33(34)36/h4-22,25,27-28,37,40-41,49H,23-24,26H2,1-3H3,(H,44,51)(H,46,50)
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n/an/a 8n/an/an/an/a5.525



Merck Canada Inc.

US Patent


Assay Description
The inhibition of WT HIV-1 protease was studied using the reaction of the protease (expressed in Eschericia coli) with a peptide substrate [Val-Ser-G...


US Patent US9133157 (2015)


BindingDB Entry DOI: 10.7270/Q2Q52NDV
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM180111
PNG
(US9133157, 1)
Show SMILES COC(=O)NC(C(c1ccccc1)c1ccccc1)C(=O)NCc1csc(c1)[C@@H](CO)N(CCC(C)C)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C35H41N3O6S2/c1-25(2)19-20-38(46(42,43)29-17-11-6-12-18-29)30(23-39)31-21-26(24-45-31)22-36-34(40)33(37-35(41)44-3)32(27-13-7-4-8-14-27)28-15-9-5-10-16-28/h4-18,21,24-25,30,32-33,39H,19-20,22-23H2,1-3H3,(H,36,40)(H,37,41)/t30-,33?/m1/s1
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n/an/a 72.8n/an/an/an/a5.525



Merck Canada Inc.

US Patent


Assay Description
The inhibition of WT HIV-1 protease was studied using the reaction of the protease (expressed in Eschericia coli) with a peptide substrate [Val-Ser-G...


US Patent US9133157 (2015)


BindingDB Entry DOI: 10.7270/Q2Q52NDV
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM180113
PNG
(US9133157, 2)
Show SMILES COC(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)NCc1cnc(s1)C(CO)N(CCC(C)C)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C34H40N4O6S2/c1-24(2)19-20-38(46(42,43)28-17-11-6-12-18-28)29(23-39)33-36-22-27(45-33)21-35-32(40)31(37-34(41)44-3)30(25-13-7-4-8-14-25)26-15-9-5-10-16-26/h4-18,22,24,29-31,39H,19-21,23H2,1-3H3,(H,35,40)(H,37,41)/t29?,31-/m0/s1
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n/an/a 250n/an/an/an/a5.525



Merck Canada Inc.

US Patent


Assay Description
The inhibition of WT HIV-1 protease was studied using the reaction of the protease (expressed in Eschericia coli) with a peptide substrate [Val-Ser-G...


US Patent US9133157 (2015)


BindingDB Entry DOI: 10.7270/Q2Q52NDV
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM180114
PNG
(US9133157, 3)
Show SMILES COC(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)NCc1ncc(s1)C(CO)N(CCC(C)C)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C34H40N4O6S2/c1-24(2)19-20-38(46(42,43)27-17-11-6-12-18-27)28(23-39)29-21-35-30(45-29)22-36-33(40)32(37-34(41)44-3)31(25-13-7-4-8-14-25)26-15-9-5-10-16-26/h4-18,21,24,28,31-32,39H,19-20,22-23H2,1-3H3,(H,36,40)(H,37,41)/t28?,32-/m0/s1
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n/an/a 12.1n/an/an/an/a5.525



Merck Canada Inc.

US Patent


Assay Description
The inhibition of WT HIV-1 protease was studied using the reaction of the protease (expressed in Eschericia coli) with a peptide substrate [Val-Ser-G...


US Patent US9133157 (2015)


BindingDB Entry DOI: 10.7270/Q2Q52NDV
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM180115
PNG
(US9133157, 4)
Show SMILES COC(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(s1)C(CO)N(CCC(C)C)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C35H41N3O6S2/c1-25(2)21-22-38(46(42,43)29-17-11-6-12-18-29)30(24-39)31-20-19-28(45-31)23-36-34(40)33(37-35(41)44-3)32(26-13-7-4-8-14-26)27-15-9-5-10-16-27/h4-20,25,30,32-33,39H,21-24H2,1-3H3,(H,36,40)(H,37,41)/t30?,33-/m0/s1
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n/an/a 8.81n/an/an/an/a5.525



Merck Canada Inc.

US Patent


Assay Description
The inhibition of WT HIV-1 protease was studied using the reaction of the protease (expressed in Eschericia coli) with a peptide substrate [Val-Ser-G...


US Patent US9133157 (2015)


BindingDB Entry DOI: 10.7270/Q2Q52NDV
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM180116
PNG
(US9133157, 5)
Show SMILES COC(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(s1)C(CO)N(CCC(C)C)S(=O)(=O)c1ccc(CO)cc1
Show InChI InChI=1S/C36H43N3O7S2/c1-25(2)20-21-39(48(44,45)30-17-14-26(23-40)15-18-30)31(24-41)32-19-16-29(47-32)22-37-35(42)34(38-36(43)46-3)33(27-10-6-4-7-11-27)28-12-8-5-9-13-28/h4-19,25,31,33-34,40-41H,20-24H2,1-3H3,(H,37,42)(H,38,43)/t31?,34-/m0/s1
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n/an/a 0.540n/an/an/an/a5.525



Merck Canada Inc.

US Patent


Assay Description
The inhibition of WT HIV-1 protease was studied using the reaction of the protease (expressed in Eschericia coli) with a peptide substrate [Val-Ser-G...


US Patent US9133157 (2015)


BindingDB Entry DOI: 10.7270/Q2Q52NDV
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM180117
PNG
(US9133157, 6)
Show SMILES COC(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)NCc1cc(cs1)C(CO)N(CCC(C)C)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C35H41N3O6S2/c1-25(2)19-20-38(46(42,43)30-17-11-6-12-18-30)31(23-39)28-21-29(45-24-28)22-36-34(40)33(37-35(41)44-3)32(26-13-7-4-8-14-26)27-15-9-5-10-16-27/h4-18,21,24-25,31-33,39H,19-20,22-23H2,1-3H3,(H,36,40)(H,37,41)/t31?,33-/m0/s1
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n/an/a 42.7n/an/an/an/a5.525



Merck Canada Inc.

US Patent


Assay Description
The inhibition of WT HIV-1 protease was studied using the reaction of the protease (expressed in Eschericia coli) with a peptide substrate [Val-Ser-G...


US Patent US9133157 (2015)


BindingDB Entry DOI: 10.7270/Q2Q52NDV
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM180118
PNG
(US9133157, 7)
Show SMILES COC(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)NC(C)c1ccc(s1)C(CO)N(CCC(C)C)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C36H43N3O6S2/c1-25(2)22-23-39(47(43,44)29-18-12-7-13-19-29)30(24-40)32-21-20-31(46-32)26(3)37-35(41)34(38-36(42)45-4)33(27-14-8-5-9-15-27)28-16-10-6-11-17-28/h5-21,25-26,30,33-34,40H,22-24H2,1-4H3,(H,37,41)(H,38,42)/t26?,30?,34-/m0/s1
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n/an/a 3.5n/an/an/an/a5.525



Merck Canada Inc.

US Patent


Assay Description
The inhibition of WT HIV-1 protease was studied using the reaction of the protease (expressed in Eschericia coli) with a peptide substrate [Val-Ser-G...


US Patent US9133157 (2015)


BindingDB Entry DOI: 10.7270/Q2Q52NDV
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM180119
PNG
(US9133157, 8)
Show SMILES COC(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)NC(C)c1ccc(s1)C(CO)N(CCC(C)C)S(=O)(=O)c1ccc(CO)cc1
Show InChI InChI=1S/C37H45N3O7S2/c1-25(2)21-22-40(49(45,46)30-17-15-27(23-41)16-18-30)31(24-42)33-20-19-32(48-33)26(3)38-36(43)35(39-37(44)47-4)34(28-11-7-5-8-12-28)29-13-9-6-10-14-29/h5-20,25-26,31,34-35,41-42H,21-24H2,1-4H3,(H,38,43)(H,39,44)/t26?,31?,35-/m0/s1
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n/an/a 0.310n/an/an/an/a5.525



Merck Canada Inc.

US Patent


Assay Description
The inhibition of WT HIV-1 protease was studied using the reaction of the protease (expressed in Eschericia coli) with a peptide substrate [Val-Ser-G...


US Patent US9133157 (2015)


BindingDB Entry DOI: 10.7270/Q2Q52NDV
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM180120
PNG
(US9133157, 9)
Show SMILES CCC(NC(=O)[C@@H](NC(=O)OC)C(c1ccccc1)c1ccccc1)c1ccc(s1)C(CO)N(CCC(C)C)S(=O)(=O)c1ccc(CO)cc1
Show InChI InChI=1S/C38H47N3O7S2/c1-5-31(39-37(44)36(40-38(45)48-4)35(28-12-8-6-9-13-28)29-14-10-7-11-15-29)33-20-21-34(49-33)32(25-43)41(23-22-26(2)3)50(46,47)30-18-16-27(24-42)17-19-30/h6-21,26,31-32,35-36,42-43H,5,22-25H2,1-4H3,(H,39,44)(H,40,45)/t31?,32?,36-/m0/s1
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n/an/a 0.630n/an/an/an/a5.525



Merck Canada Inc.

US Patent


Assay Description
The inhibition of WT HIV-1 protease was studied using the reaction of the protease (expressed in Eschericia coli) with a peptide substrate [Val-Ser-G...


US Patent US9133157 (2015)


BindingDB Entry DOI: 10.7270/Q2Q52NDV
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM180121
PNG
(US9133157, 10)
Show SMILES COC(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(s1)[C@@H](CO)N(CC(C)C)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C34H40N4O6S2/c1-23(2)21-38(46(42,43)28-17-14-26(35)15-18-28)29(22-39)30-19-16-27(45-30)20-36-33(40)32(37-34(41)44-3)31(24-10-6-4-7-11-24)25-12-8-5-9-13-25/h4-19,23,29,31-32,39H,20-22,35H2,1-3H3,(H,36,40)(H,37,41)/t29-,32+/m1/s1
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n/an/a 2.60n/an/an/an/a5.525



Merck Canada Inc.

US Patent


Assay Description
The inhibition of WT HIV-1 protease was studied using the reaction of the protease (expressed in Eschericia coli) with a peptide substrate [Val-Ser-G...


US Patent US9133157 (2015)


BindingDB Entry DOI: 10.7270/Q2Q52NDV
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM180130
PNG
(US9133157, 11)
Show SMILES COC(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(s1)[C@@H](CO)N(CC1CC(F)(F)C1)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C35H38F2N4O6S2/c1-47-34(44)40-32(31(24-8-4-2-5-9-24)25-10-6-3-7-11-25)33(43)39-20-27-14-17-30(48-27)29(22-42)41(21-23-18-35(36,37)19-23)49(45,46)28-15-12-26(38)13-16-28/h2-17,23,29,31-32,42H,18-22,38H2,1H3,(H,39,43)(H,40,44)/t29-,32+/m1/s1
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n/an/a 1.61n/an/an/an/a5.525



Merck Canada Inc.

US Patent


Assay Description
The inhibition of WT HIV-1 protease was studied using the reaction of the protease (expressed in Eschericia coli) with a peptide substrate [Val-Ser-G...


US Patent US9133157 (2015)


BindingDB Entry DOI: 10.7270/Q2Q52NDV
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM180131
PNG
(US9133157, 12)
Show SMILES COC(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(s1)[C@@H](CO)N(C(C)C)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C33H38N4O6S2/c1-22(2)37(45(41,42)27-17-14-25(34)15-18-27)28(21-38)29-19-16-26(44-29)20-35-32(39)31(36-33(40)43-3)30(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-19,22,28,30-31,38H,20-21,34H2,1-3H3,(H,35,39)(H,36,40)/t28-,31+/m1/s1
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n/an/a 18.8n/an/an/an/a5.525



Merck Canada Inc.

US Patent


Assay Description
The inhibition of WT HIV-1 protease was studied using the reaction of the protease (expressed in Eschericia coli) with a peptide substrate [Val-Ser-G...


US Patent US9133157 (2015)


BindingDB Entry DOI: 10.7270/Q2Q52NDV
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM180132
PNG
(US9133157, 13)
Show SMILES COC(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(s1)[C@@H](CO)N(Cc1cc2cccnc2[nH]1)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C38H38N6O6S2/c1-50-38(47)43-35(34(25-9-4-2-5-10-25)26-11-6-3-7-12-26)37(46)41-22-30-16-19-33(51-30)32(24-45)44(52(48,49)31-17-14-28(39)15-18-31)23-29-21-27-13-8-20-40-36(27)42-29/h2-21,32,34-35,45H,22-24,39H2,1H3,(H,40,42)(H,41,46)(H,43,47)/t32-,35+/m1/s1
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n/an/a 3.90n/an/an/an/a5.525



Merck Canada Inc.

US Patent


Assay Description
The inhibition of WT HIV-1 protease was studied using the reaction of the protease (expressed in Eschericia coli) with a peptide substrate [Val-Ser-G...


US Patent US9133157 (2015)


BindingDB Entry DOI: 10.7270/Q2Q52NDV
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM180133
PNG
(US9133157, 14)
Show SMILES COC(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(s1)[C@@H](CO)N(CC(C)C)S(=O)(=O)c1cccc(CC(C)(C)O)c1
Show InChI InChI=1S/C38H47N3O7S2/c1-26(2)24-41(50(46,47)31-18-12-13-27(21-31)22-38(3,4)45)32(25-42)33-20-19-30(49-33)23-39-36(43)35(40-37(44)48-5)34(28-14-8-6-9-15-28)29-16-10-7-11-17-29/h6-21,26,32,34-35,42,45H,22-25H2,1-5H3,(H,39,43)(H,40,44)/t32-,35+/m1/s1
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n/an/a 4.10n/an/an/an/a5.525



Merck Canada Inc.

US Patent


Assay Description
The inhibition of WT HIV-1 protease was studied using the reaction of the protease (expressed in Eschericia coli) with a peptide substrate [Val-Ser-G...


US Patent US9133157 (2015)


BindingDB Entry DOI: 10.7270/Q2Q52NDV
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM180134
PNG
(US9133157, 15)
Show SMILES COC(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(s1)[C@@H](CO)N(CC1CC(F)(F)C1)S(=O)(=O)c1cccc(CC(C)(C)O)c1
Show InChI InChI=1S/C39H45F2N3O7S2/c1-38(2,48)20-26-11-10-16-31(19-26)53(49,50)44(24-27-21-39(40,41)22-27)32(25-45)33-18-17-30(52-33)23-42-36(46)35(43-37(47)51-3)34(28-12-6-4-7-13-28)29-14-8-5-9-15-29/h4-19,27,32,34-35,45,48H,20-25H2,1-3H3,(H,42,46)(H,43,47)/t32-,35+/m1/s1
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n/an/a 6.60n/an/an/an/a5.525



Merck Canada Inc.

US Patent


Assay Description
The inhibition of WT HIV-1 protease was studied using the reaction of the protease (expressed in Eschericia coli) with a peptide substrate [Val-Ser-G...


US Patent US9133157 (2015)


BindingDB Entry DOI: 10.7270/Q2Q52NDV
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM180135
PNG
(US9133157, 16)
Show SMILES COC(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(s1)[C@@H](CO)N(CC1CC(F)(F)C1)S(=O)(=O)c1ccc2cc[nH]c(=O)c2c1
Show InChI InChI=1S/C38H38F2N4O7S2/c1-51-37(48)43-34(33(26-8-4-2-5-9-26)27-10-6-3-7-11-27)36(47)42-21-28-13-15-32(52-28)31(23-45)44(22-24-19-38(39,40)20-24)53(49,50)29-14-12-25-16-17-41-35(46)30(25)18-29/h2-18,24,31,33-34,45H,19-23H2,1H3,(H,41,46)(H,42,47)(H,43,48)/t31-,34+/m1/s1
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n/an/a 0.440n/an/an/an/a5.525



Merck Canada Inc.

US Patent


Assay Description
The inhibition of WT HIV-1 protease was studied using the reaction of the protease (expressed in Eschericia coli) with a peptide substrate [Val-Ser-G...


US Patent US9133157 (2015)


BindingDB Entry DOI: 10.7270/Q2Q52NDV
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM180136
PNG
(US9133157, 17)
Show SMILES COC(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(s1)[C@@H](CO)N(CC1CC(F)(F)C1)S(=O)(=O)c1ccc2CCOCc2c1
Show InChI InChI=1S/C38H41F2N3O7S2/c1-49-37(46)42-35(34(27-8-4-2-5-9-27)28-10-6-3-7-11-28)36(45)41-21-30-13-15-33(51-30)32(23-44)43(22-25-19-38(39,40)20-25)52(47,48)31-14-12-26-16-17-50-24-29(26)18-31/h2-15,18,25,32,34-35,44H,16-17,19-24H2,1H3,(H,41,45)(H,42,46)/t32-,35+/m1/s1
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n/an/a 2.40n/an/an/an/a5.525



Merck Canada Inc.

US Patent


Assay Description
The inhibition of WT HIV-1 protease was studied using the reaction of the protease (expressed in Eschericia coli) with a peptide substrate [Val-Ser-G...


US Patent US9133157 (2015)


BindingDB Entry DOI: 10.7270/Q2Q52NDV
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM180137
PNG
(US9133157, 18)
Show SMILES COC(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(s1)[C@@H](CO)N(Cc1nonc1C)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C34H36N6O7S2/c1-22-28(39-47-38-22)20-40(49(44,45)27-16-13-25(35)14-17-27)29(21-41)30-18-15-26(48-30)19-36-33(42)32(37-34(43)46-2)31(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-18,29,31-32,41H,19-21,35H2,1-2H3,(H,36,42)(H,37,43)/t29-,32+/m1/s1
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n/an/a 6.95n/an/an/an/a5.525



Merck Canada Inc.

US Patent


Assay Description
The inhibition of WT HIV-1 protease was studied using the reaction of the protease (expressed in Eschericia coli) with a peptide substrate [Val-Ser-G...


US Patent US9133157 (2015)


BindingDB Entry DOI: 10.7270/Q2Q52NDV
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM180138
PNG
(US9133157, 19)
Show SMILES COC(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(s1)[C@@H](CO)N(Cc1cnon1)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C33H34N6O7S2/c1-45-33(42)37-31(30(22-8-4-2-5-9-22)23-10-6-3-7-11-23)32(41)35-19-26-14-17-29(47-26)28(21-40)39(20-25-18-36-46-38-25)48(43,44)27-15-12-24(34)13-16-27/h2-18,28,30-31,40H,19-21,34H2,1H3,(H,35,41)(H,37,42)/t28-,31+/m1/s1
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n/an/a 33.8n/an/an/an/a5.525



Merck Canada Inc.

US Patent


Assay Description
The inhibition of WT HIV-1 protease was studied using the reaction of the protease (expressed in Eschericia coli) with a peptide substrate [Val-Ser-G...


US Patent US9133157 (2015)


BindingDB Entry DOI: 10.7270/Q2Q52NDV
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM180139
PNG
(US9133157, 20)
Show SMILES COC(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(s1)C(CO)N(Cc1cnon1)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C33H34N6O7S2/c1-45-33(42)37-31(30(22-8-4-2-5-9-22)23-10-6-3-7-11-23)32(41)35-19-26-14-17-29(47-26)28(21-40)39(20-25-18-36-46-38-25)48(43,44)27-15-12-24(34)13-16-27/h2-18,28,30-31,40H,19-21,34H2,1H3,(H,35,41)(H,37,42)/t28?,31-/m0/s1
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n/an/a 6.97n/an/an/an/a5.525



Merck Canada Inc.

US Patent


Assay Description
The inhibition of WT HIV-1 protease was studied using the reaction of the protease (expressed in Eschericia coli) with a peptide substrate [Val-Ser-G...


US Patent US9133157 (2015)


BindingDB Entry DOI: 10.7270/Q2Q52NDV
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM180140
PNG
(US9133157, 21)
Show SMILES COC(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(s1)C(CO)N(C(C)C)S(=O)(=O)c1ccc2scnc2c1
Show InChI InChI=1S/C34H36N4O6S3/c1-22(2)38(47(42,43)26-15-17-29-27(18-26)36-21-45-29)28(20-39)30-16-14-25(46-30)19-35-33(40)32(37-34(41)44-3)31(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-18,21-22,28,31-32,39H,19-20H2,1-3H3,(H,35,40)(H,37,41)/t28?,32-/m0/s1
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n/an/a 62.4n/an/an/an/a5.525



Merck Canada Inc.

US Patent


Assay Description
The inhibition of WT HIV-1 protease was studied using the reaction of the protease (expressed in Eschericia coli) with a peptide substrate [Val-Ser-G...


US Patent US9133157 (2015)


BindingDB Entry DOI: 10.7270/Q2Q52NDV
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM180141
PNG
(US9133157, 22)
Show SMILES COC(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(s1)[C@@H](CO)N(CC(C)C)S(=O)(=O)c1ccc2scnc2c1
Show InChI InChI=1S/C35H38N4O6S3/c1-23(2)20-39(48(43,44)27-15-17-30-28(18-27)37-22-46-30)29(21-40)31-16-14-26(47-31)19-36-34(41)33(38-35(42)45-3)32(24-10-6-4-7-11-24)25-12-8-5-9-13-25/h4-18,22-23,29,32-33,40H,19-21H2,1-3H3,(H,36,41)(H,38,42)/t29-,33+/m1/s1
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n/an/a 6.10n/an/an/an/a5.525



Merck Canada Inc.

US Patent


Assay Description
The inhibition of WT HIV-1 protease was studied using the reaction of the protease (expressed in Eschericia coli) with a peptide substrate [Val-Ser-G...


US Patent US9133157 (2015)


BindingDB Entry DOI: 10.7270/Q2Q52NDV
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM180142
PNG
(US9133157, 23)
Show SMILES COC(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(s1)[C@H](CO)N(CC(C)C)S(=O)(=O)c1ccc2scnc2c1
Show InChI InChI=1S/C35H38N4O6S3/c1-23(2)20-39(48(43,44)27-15-17-30-28(18-27)37-22-46-30)29(21-40)31-16-14-26(47-31)19-36-34(41)33(38-35(42)45-3)32(24-10-6-4-7-11-24)25-12-8-5-9-13-25/h4-18,22-23,29,32-33,40H,19-21H2,1-3H3,(H,36,41)(H,38,42)/t29-,33-/m0/s1
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n/an/a 60.9n/an/an/an/a5.525



Merck Canada Inc.

US Patent


Assay Description
The inhibition of WT HIV-1 protease was studied using the reaction of the protease (expressed in Eschericia coli) with a peptide substrate [Val-Ser-G...


US Patent US9133157 (2015)


BindingDB Entry DOI: 10.7270/Q2Q52NDV
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM180143
PNG
(US9133157, 24)
Show SMILES COC(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(s1)C(CO)N(Cc1cc2ccccc2[nH]1)S(=O)(=O)c1ccc2scnc2c1
Show InChI InChI=1S/C40H37N5O6S3/c1-51-40(48)44-38(37(26-10-4-2-5-11-26)27-12-6-3-7-13-27)39(47)41-22-30-16-18-36(53-30)34(24-46)45(23-29-20-28-14-8-9-15-32(28)43-29)54(49,50)31-17-19-35-33(21-31)42-25-52-35/h2-21,25,34,37-38,43,46H,22-24H2,1H3,(H,41,47)(H,44,48)/t34?,38-/m0/s1
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n/an/a 13.6n/an/an/an/a5.525



Merck Canada Inc.

US Patent


Assay Description
The inhibition of WT HIV-1 protease was studied using the reaction of the protease (expressed in Eschericia coli) with a peptide substrate [Val-Ser-G...


US Patent US9133157 (2015)


BindingDB Entry DOI: 10.7270/Q2Q52NDV
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM180144
PNG
(US9133157, 25)
Show SMILES COC(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(s1)[C@@H](CO)N(Cc1cc2ccccc2[nH]1)S(=O)(=O)c1ccc2scnc2c1
Show InChI InChI=1S/C40H37N5O6S3/c1-51-40(48)44-38(37(26-10-4-2-5-11-26)27-12-6-3-7-13-27)39(47)41-22-30-16-18-36(53-30)34(24-46)45(23-29-20-28-14-8-9-15-32(28)43-29)54(49,50)31-17-19-35-33(21-31)42-25-52-35/h2-21,25,34,37-38,43,46H,22-24H2,1H3,(H,41,47)(H,44,48)/t34-,38+/m1/s1
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n/an/a 7.99n/an/an/an/a5.525



Merck Canada Inc.

US Patent


Assay Description
The inhibition of WT HIV-1 protease was studied using the reaction of the protease (expressed in Eschericia coli) with a peptide substrate [Val-Ser-G...


US Patent US9133157 (2015)


BindingDB Entry DOI: 10.7270/Q2Q52NDV
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM180145
PNG
(US9133157, 26)
Show SMILES COC(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(s1)C(CO)N(Cc1cccnc1OC)S(=O)(=O)c1ccc2scnc2c1
Show InChI InChI=1S/C38H37N5O7S3/c1-49-37-27(14-9-19-39-37)22-43(53(47,48)29-16-18-32-30(20-29)41-24-51-32)31(23-44)33-17-15-28(52-33)21-40-36(45)35(42-38(46)50-2)34(25-10-5-3-6-11-25)26-12-7-4-8-13-26/h3-20,24,31,34-35,44H,21-23H2,1-2H3,(H,40,45)(H,42,46)/t31?,35-/m0/s1
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n/an/a 31n/an/an/an/a5.525



Merck Canada Inc.

US Patent


Assay Description
The inhibition of WT HIV-1 protease was studied using the reaction of the protease (expressed in Eschericia coli) with a peptide substrate [Val-Ser-G...


US Patent US9133157 (2015)


BindingDB Entry DOI: 10.7270/Q2Q52NDV
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM180146
PNG
(US9133157, 27)
Show SMILES COC(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(s1)C(CO)N(Cc1ccnc(OC)c1)S(=O)(=O)c1ccc2scnc2c1
Show InChI InChI=1S/C38H37N5O7S3/c1-49-34-19-25(17-18-39-34)22-43(53(47,48)29-14-16-32-30(20-29)41-24-51-32)31(23-44)33-15-13-28(52-33)21-40-37(45)36(42-38(46)50-2)35(26-9-5-3-6-10-26)27-11-7-4-8-12-27/h3-20,24,31,35-36,44H,21-23H2,1-2H3,(H,40,45)(H,42,46)/t31?,36-/m0/s1
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n/an/a 15.5n/an/an/an/a5.525



Merck Canada Inc.

US Patent


Assay Description
The inhibition of WT HIV-1 protease was studied using the reaction of the protease (expressed in Eschericia coli) with a peptide substrate [Val-Ser-G...


US Patent US9133157 (2015)


BindingDB Entry DOI: 10.7270/Q2Q52NDV
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM180147
PNG
(US9133157, 28)
Show SMILES COC(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(s1)[C@@H](CO)N(Cc1ccnc(OC)c1)S(=O)(=O)c1ccc2scnc2c1
Show InChI InChI=1S/C38H37N5O7S3/c1-49-34-19-25(17-18-39-34)22-43(53(47,48)29-14-16-32-30(20-29)41-24-51-32)31(23-44)33-15-13-28(52-33)21-40-37(45)36(42-38(46)50-2)35(26-9-5-3-6-10-26)27-11-7-4-8-12-27/h3-20,24,31,35-36,44H,21-23H2,1-2H3,(H,40,45)(H,42,46)/t31-,36+/m1/s1
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n/an/a 1.45n/an/an/an/a5.525



Merck Canada Inc.

US Patent


Assay Description
The inhibition of WT HIV-1 protease was studied using the reaction of the protease (expressed in Eschericia coli) with a peptide substrate [Val-Ser-G...


US Patent US9133157 (2015)


BindingDB Entry DOI: 10.7270/Q2Q52NDV
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM180148
PNG
(US9133157, 29)
Show SMILES COC(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(s1)[C@H](CO)N(Cc1ccnc(OC)c1)S(=O)(=O)c1ccc2scnc2c1
Show InChI InChI=1S/C38H37N5O7S3/c1-49-34-19-25(17-18-39-34)22-43(53(47,48)29-14-16-32-30(20-29)41-24-51-32)31(23-44)33-15-13-28(52-33)21-40-37(45)36(42-38(46)50-2)35(26-9-5-3-6-10-26)27-11-7-4-8-12-27/h3-20,24,31,35-36,44H,21-23H2,1-2H3,(H,40,45)(H,42,46)/t31-,36-/m0/s1
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US Patent
n/an/a 106n/an/an/an/a5.525



Merck Canada Inc.

US Patent


Assay Description
The inhibition of WT HIV-1 protease was studied using the reaction of the protease (expressed in Eschericia coli) with a peptide substrate [Val-Ser-G...


US Patent US9133157 (2015)


BindingDB Entry DOI: 10.7270/Q2Q52NDV
More data for this
Ligand-Target Pair
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