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Compile Data Set for Download or QSAR

Found 816 hits Enz. Inhib. hit(s) with Target = 'HIV-1 Reverse transcriptase (HIV-1 RT)' AND taxid = 11706   
Target
(Institution)
LigandTarget
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM168608
PNG
(US9079834, 2)
Show SMILES CCCCCN([C@H](CO)CCC(F)(F)CNC(=O)[C@@H](NC(=O)OC)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(CO)cc1
Show InChI InChI=1/C35H45F2N3O7S/c1-3-4-11-22-40(48(45,46)30-18-16-26(23-41)17-19-30)29(24-42)20-21-35(36,37)25-38-33(43)32(39-34(44)47-2)31(27-12-7-5-8-13-27)28-14-9-6-10-15-28/h5-10,12-19,29,31-32,41-42H,3-4,11,20-25H2,1-2H3,(H,38,43)(H,39,44)/t29-,32-/s2
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US Patent
n/an/a 0.0190n/an/an/an/an/an/a



Merck Canada Inc.

US Patent


Assay Description
Assays for the inhibition of acute HIV infection of T-lymphoid cells were conducted in accordance with Vacca, J.P. et al, Proc. Natl. Acad. Sci. USA ...


US Patent US9079834 (2015)

More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM60467
PNG
(BDBM168607 | US9079834, 1-1)
Show SMILES COC(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)NCC(F)CC[C@@H](CO)N(CCC(C)C)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1/C34H45FN4O6S/c1-24(2)20-21-39(46(43,44)30-18-15-28(36)16-19-30)29(23-40)17-14-27(35)22-37-33(41)32(38-34(42)45-3)31(25-10-6-4-7-11-25)26-12-8-5-9-13-26/h4-13,15-16,18-19,24,27,29,31-32,40H,14,17,20-23,36H2,1-3H3,(H,37,41)(H,38,42)/t27?,29-,32-/s2
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n/an/a 0.0300n/an/an/an/an/an/a



Merck Canada Inc.

US Patent


Assay Description
Assays for the inhibition of acute HIV infection of T-lymphoid cells were conducted in accordance with Vacca, J.P. et al, Proc. Natl. Acad. Sci. USA ...


US Patent US9079834 (2015)

More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM180212
PNG
(US9133157, 94)
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)c1ccc2cc[nH]c2c1)C(F)(F)F
Show InChI InChI=1/C39H43F3N4O6S2/c1-38(2,3)20-22-46(54(50,51)28-16-15-25-19-21-43-29(25)23-28)30(24-47)31-17-18-32(53-31)35(39(40,41)42)45-36(48)34(44-37(49)52-4)33(26-11-7-5-8-12-26)27-13-9-6-10-14-27/h5-19,21,23,30,33-35,43,47H,20,22,24H2,1-4H3,(H,44,49)(H,45,48)/t30-,34+,35-/s2
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n/an/a 0.0900n/an/an/an/an/an/a



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)

More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM60623
PNG
(BDBM180165 | US9133157, 103)
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)c1ccc2[nH]ccc2c1)C(F)(F)F
Show InChI InChI=1/C39H43F3N4O6S2/c1-38(2,3)20-22-46(54(50,51)28-15-16-29-27(23-28)19-21-43-29)30(24-47)31-17-18-32(53-31)35(39(40,41)42)45-36(48)34(44-37(49)52-4)33(25-11-7-5-8-12-25)26-13-9-6-10-14-26/h5-19,21,23,30,33-35,43,47H,20,22,24H2,1-4H3,(H,44,49)(H,45,48)/t30-,34+,35-/s2
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n/an/a 0.0900n/an/an/an/an/an/a



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)

More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM180171
PNG
(US9133157, 53)
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)cc1)C(F)(F)F
Show InChI InChI=1/C38H44F3N3O7S2/c1-37(2,3)21-22-44(53(49,50)28-17-15-25(23-45)16-18-28)29(24-46)30-19-20-31(52-30)34(38(39,40)41)43-35(47)33(42-36(48)51-4)32(26-11-7-5-8-12-26)27-13-9-6-10-14-27/h5-20,29,32-34,45-46H,21-24H2,1-4H3,(H,42,48)(H,43,47)/t29-,33+,34-/s2
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n/an/a 0.156n/an/an/an/an/an/a



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)

More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM180183
PNG
(US9133157, 65)
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(CO)cc1)C(F)(F)F
Show InChI InChI=1/C35H38F3N3O7S2/c1-22(2)41(50(46,47)26-16-14-23(20-42)15-17-26)27(21-43)28-18-19-29(49-28)32(35(36,37)38)40-33(44)31(39-34(45)48-3)30(24-10-6-4-7-11-24)25-12-8-5-9-13-25/h4-19,22,27,30-32,42-43H,20-21H2,1-3H3,(H,39,45)(H,40,44)/t27-,31+,32-/s2
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n/an/a 0.180n/an/an/an/an/an/a



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)

More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM180163
PNG
(US9133157, 44)
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)cc1)C(F)(F)F
Show InChI InChI=1/C37H43F3N4O6S2/c1-36(2,3)21-22-44(52(48,49)27-17-15-26(41)16-18-27)28(23-45)29-19-20-30(51-29)33(37(38,39)40)43-34(46)32(42-35(47)50-4)31(24-11-7-5-8-12-24)25-13-9-6-10-14-25/h5-20,28,31-33,45H,21-23,41H2,1-4H3,(H,42,47)(H,43,46)/t28-,32+,33-/s2
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n/an/a 0.196n/an/an/an/an/an/a



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)

More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM180201
PNG
(US9133157, 83)
Show SMILES COC(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@H](c1ccc(s1)[C@@H](CO)N(CCC(C)C)S(=O)(=O)c1ccc(N)cc1)C(F)(F)F
Show InChI InChI=1/C36H41F3N4O6S2/c1-23(2)20-21-43(51(47,48)27-16-14-26(40)15-17-27)28(22-44)29-18-19-30(50-29)33(36(37,38)39)42-34(45)32(41-35(46)49-3)31(24-10-6-4-7-11-24)25-12-8-5-9-13-25/h4-19,23,28,31-33,44H,20-22,40H2,1-3H3,(H,41,46)(H,42,45)/t28-,32+,33-/s2
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n/an/a 0.300n/an/an/an/an/an/a



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)

More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM180164
PNG
(US9133157, 102 | US9133157, 45)
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)c1ccc2cn[nH]c2c1)C(F)(F)F
Show InChI InChI=1/C38H42F3N5O6S2/c1-37(2,3)19-20-46(54(50,51)27-16-15-26-22-42-45-28(26)21-27)29(23-47)30-17-18-31(53-30)34(38(39,40)41)44-35(48)33(43-36(49)52-4)32(24-11-7-5-8-12-24)25-13-9-6-10-14-25/h5-18,21-22,29,32-34,47H,19-20,23H2,1-4H3,(H,42,45)(H,43,49)(H,44,48)/t29-,33+,34-/s2
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n/an/a 0.308n/an/an/an/an/an/a



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)

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=1/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-/s2
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n/an/a 0.310n/an/an/an/an/an/a



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)

More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM180211
PNG
(US9133157, 93)
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)c1ccc2[nH]ncc2c1)C(F)(F)F
Show InChI InChI=1/C38H42F3N5O6S2/c1-37(2,3)19-20-46(54(50,51)27-15-16-28-26(21-27)22-42-45-28)29(23-47)30-17-18-31(53-30)34(38(39,40)41)44-35(48)33(43-36(49)52-4)32(24-11-7-5-8-12-24)25-13-9-6-10-14-25/h5-18,21-22,29,32-34,47H,19-20,23H2,1-4H3,(H,42,45)(H,43,49)(H,44,48)/t29-,33+,34-/s2
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n/an/a 0.310n/an/an/an/an/an/a



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)

More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM180203
PNG
(US9133157, 85)
Show SMILES COC(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@H](c1ccc(s1)[C@@H](CO)N(CCC(F)(F)F)S(=O)(=O)c1ccc(N)cc1)C(F)(F)F
Show InChI InChI=1/C34H34F6N4O6S2/c1-50-32(47)42-29(28(21-8-4-2-5-9-21)22-10-6-3-7-11-22)31(46)43-30(34(38,39)40)27-17-16-26(51-27)25(20-45)44(19-18-33(35,36)37)52(48,49)24-14-12-23(41)13-15-24/h2-17,25,28-30,45H,18-20,41H2,1H3,(H,42,47)(H,43,46)/t25-,29+,30-/s2
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n/an/a 0.330n/an/an/an/an/an/a



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)

More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM180206
PNG
(US9133157, 88)
Show SMILES CCCCN([C@H](CO)c1ccc(s1)[C@@H](NC(=O)[C@@H](NC(=O)OC)C(c1ccccc1)c1ccccc1)C(F)(F)F)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1/C35H39F3N4O6S2/c1-3-4-21-42(50(46,47)26-17-15-25(39)16-18-26)27(22-43)28-19-20-29(49-28)32(35(36,37)38)41-33(44)31(40-34(45)48-2)30(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-20,27,30-32,43H,3-4,21-22,39H2,1-2H3,(H,40,45)(H,41,44)/t27-,31+,32-/s2
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n/an/a 0.330n/an/an/an/an/an/a



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)

More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM180204
PNG
(US9133157, 86)
Show SMILES COC(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@H](c1ccc(s1)[C@@H](CO)N(CCC1CC1)S(=O)(=O)c1ccc(N)cc1)C(F)(F)F
Show InChI InChI=1/C36H39F3N4O6S2/c1-49-35(46)41-32(31(24-8-4-2-5-9-24)25-10-6-3-7-11-25)34(45)42-33(36(37,38)39)30-19-18-29(50-30)28(22-44)43(21-20-23-12-13-23)51(47,48)27-16-14-26(40)15-17-27/h2-11,14-19,23,28,31-33,44H,12-13,20-22,40H2,1H3,(H,41,46)(H,42,45)/t28-,32+,33-/s2
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n/an/a 0.340n/an/an/an/an/an/a



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)

More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM168610
PNG
(US9079834, 5)
Show SMILES COC(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)NCC(F)(F)CC[C@@H](CO)N(Cc1cn[nH]c1)S(=O)(=O)c1ccc2ncsc2c1
Show InChI InChI=1/C34H36F2N6O6S2/c1-48-33(45)41-31(30(24-8-4-2-5-9-24)25-10-6-3-7-11-25)32(44)37-21-34(35,36)15-14-26(20-43)42(19-23-17-39-40-18-23)50(46,47)27-12-13-28-29(16-27)49-22-38-28/h2-13,16-18,22,26,30-31,43H,14-15,19-21H2,1H3,(H,37,44)(H,39,40)(H,41,45)/t26-,31-/s2
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n/an/a 0.390n/an/an/an/an/an/a



Merck Canada Inc.

US Patent


Assay Description
Assays for the inhibition of acute HIV infection of T-lymphoid cells were conducted in accordance with Vacca, J.P. et al, Proc. Natl. Acad. Sci. USA ...


US Patent US9079834 (2015)

More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM168612
PNG
(US9079834, 7)
Show SMILES COC(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)NCC(F)(F)CC[C@H](N(CC1CC(F)(F)C1)S(=O)(=O)c1ccc2ncsc2c1)C(N)=O
Show InChI InChI=1/C35H37F4N5O6S2/c1-50-33(47)43-30(29(23-8-4-2-5-9-23)24-10-6-3-7-11-24)32(46)41-20-34(36,37)15-14-27(31(40)45)44(19-22-17-35(38,39)18-22)52(48,49)25-12-13-26-28(16-25)51-21-42-26/h2-13,16,21-22,27,29-30H,14-15,17-20H2,1H3,(H2,40,45)(H,41,46)(H,43,47)/t27-,30-/s2
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n/an/a 0.430n/an/an/an/an/an/a



Merck Canada Inc.

US Patent


Assay Description
Assays for the inhibition of acute HIV infection of T-lymphoid cells were conducted in accordance with Vacca, J.P. et al, Proc. Natl. Acad. Sci. USA ...


US Patent US9079834 (2015)

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=1/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+/s2
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n/an/a 0.440n/an/an/an/an/an/a



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)

More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM180216
PNG
(US9133157, 98)
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)cc1F)C(F)(F)F
Show InChI InChI=1/C37H42F4N4O6S2/c1-36(2,3)19-20-45(53(49,50)30-18-15-25(42)21-26(30)38)27(22-46)28-16-17-29(52-28)33(37(39,40)41)44-34(47)32(43-35(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,19-20,22,42H2,1-4H3,(H,43,48)(H,44,47)/t27-,32+,33-/s2
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n/an/a 0.440n/an/an/an/an/an/a



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)

More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM180192
PNG
(US9133157, 74)
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)c1ccc2nc[nH]c2c1)C(F)(F)F
Show InChI InChI=1/C38H42F3N5O6S2/c1-37(2,3)19-20-46(54(50,51)26-15-16-27-28(21-26)43-23-42-27)29(22-47)30-17-18-31(53-30)34(38(39,40)41)45-35(48)33(44-36(49)52-4)32(24-11-7-5-8-12-24)25-13-9-6-10-14-25/h5-18,21,23,29,32-34,47H,19-20,22H2,1-4H3,(H,42,43)(H,44,49)(H,45,48)/t29-,33+,34-/s2
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n/an/a 0.450n/an/an/an/an/an/a



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)

More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM180232
PNG
(US9133157, 117)
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)cc1Cl)C(F)(F)F
Show InChI InChI=1/C37H42ClF3N4O6S2/c1-36(2,3)19-20-45(53(49,50)30-18-15-25(42)21-26(30)38)27(22-46)28-16-17-29(52-28)33(37(39,40)41)44-34(47)32(43-35(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,19-20,22,42H2,1-4H3,(H,43,48)(H,44,47)/t27-,32+,33-/s2
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n/an/a 0.470n/an/an/an/an/an/a



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)

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=1/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-/s2
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n/an/a 0.540n/an/an/an/an/an/a



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)

More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM168609
PNG
(US9079834, 4)
Show SMILES COC(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)NCC(F)(F)CC[C@@H](CO)N(CC1CC(F)(F)C1)S(=O)(=O)c1ccc2ncsc2c1
Show InChI InChI=1/C35H38F4N4O6S2/c1-49-33(46)42-31(30(24-8-4-2-5-9-24)25-10-6-3-7-11-25)32(45)40-21-34(36,37)15-14-26(20-44)43(19-23-17-35(38,39)18-23)51(47,48)27-12-13-28-29(16-27)50-22-41-28/h2-13,16,22-23,26,30-31,44H,14-15,17-21H2,1H3,(H,40,45)(H,42,46)/t26-,31-/s2
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n/an/a 0.590n/an/an/an/an/an/a



Merck Canada Inc.

US Patent


Assay Description
Assays for the inhibition of acute HIV infection of T-lymphoid cells were conducted in accordance with Vacca, J.P. et al, Proc. Natl. Acad. Sci. USA ...


US Patent US9079834 (2015)

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=1/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-/s2
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n/an/a 0.630n/an/an/an/an/an/a



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)

More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM180164
PNG
(US9133157, 102 | US9133157, 45)
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)c1ccc2cn[nH]c2c1)C(F)(F)F
Show InChI InChI=1/C38H42F3N5O6S2/c1-37(2,3)19-20-46(54(50,51)27-16-15-26-22-42-45-28(26)21-27)29(23-47)30-17-18-31(53-30)34(38(39,40)41)44-35(48)33(43-36(49)52-4)32(24-11-7-5-8-12-24)25-13-9-6-10-14-25/h5-18,21-22,29,32-34,47H,19-20,23H2,1-4H3,(H,42,45)(H,43,49)(H,44,48)/t29-,33+,34-/s2
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n/an/a 0.630n/an/an/an/an/an/a



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)

More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM180202
PNG
(US9133157, 84)
Show SMILES COC(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@H](c1ccc(s1)[C@@H](CO)N(CC1CC(F)(F)C1)S(=O)(=O)c1ccc(N)cc1)C(F)(F)F
Show InChI InChI=1/C36H37F5N4O6S2/c1-51-34(48)43-31(30(23-8-4-2-5-9-23)24-10-6-3-7-11-24)33(47)44-32(36(39,40)41)29-17-16-28(52-29)27(21-46)45(20-22-18-35(37,38)19-22)53(49,50)26-14-12-25(42)13-15-26/h2-17,22,27,30-32,46H,18-21,42H2,1H3,(H,43,48)(H,44,47)/t27-,31+,32-/s2
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n/an/a 0.75n/an/an/an/an/an/a



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)

More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM180229
PNG
(US9133157, 114)
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(cc1)-c1ccno1)C(F)(F)F
Show InChI InChI=1/C40H43F3N4O7S2/c1-39(2,3)22-24-47(56(51,52)29-17-15-26(16-18-29)31-21-23-44-54-31)30(25-48)32-19-20-33(55-32)36(40(41,42)43)46-37(49)35(45-38(50)53-4)34(27-11-7-5-8-12-27)28-13-9-6-10-14-28/h5-21,23,30,34-36,48H,22,24-25H2,1-4H3,(H,45,50)(H,46,49)/t30-,35+,36-/s2
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n/an/a 0.770n/an/an/an/an/an/a



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)

More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM180219
PNG
(US9133157, 101)
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)c1ccc2nn[nH]c2c1)C(F)(F)F
Show InChI InChI=1/C37H41F3N6O6S2/c1-36(2,3)19-20-46(54(50,51)25-15-16-26-27(21-25)44-45-43-26)28(22-47)29-17-18-30(53-29)33(37(38,39)40)42-34(48)32(41-35(49)52-4)31(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-18,21,28,31-33,47H,19-20,22H2,1-4H3,(H,41,49)(H,42,48)(H,43,44,45)/t28-,32+,33-/s2
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n/an/a 0.840n/an/an/an/an/an/a



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)

More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM180222
PNG
(US9133157, 104)
Show SMILES COC(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@H](c1ccc(s1)[C@@H](CO)N(CCC(F)(F)F)S(=O)(=O)c1ccc2ncsc2c1)C(F)(F)F
Show InChI InChI=1/C35H32F6N4O6S3/c1-51-33(48)43-30(29(21-8-4-2-5-9-21)22-10-6-3-7-11-22)32(47)44-31(35(39,40)41)27-15-14-26(53-27)25(19-46)45(17-16-34(36,37)38)54(49,50)23-12-13-24-28(18-23)52-20-42-24/h2-15,18,20,25,29-31,46H,16-17,19H2,1H3,(H,43,48)(H,44,47)/t25-,30+,31-/s2
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n/an/a 0.850n/an/an/an/an/an/a



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)

More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM180218
PNG
(US9133157, 100)
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)c1ccc2ncsc2c1)C(F)(F)F
Show InChI InChI=1/C38H41F3N4O6S3/c1-37(2,3)19-20-45(54(49,50)26-15-16-27-31(21-26)52-23-42-27)28(22-46)29-17-18-30(53-29)34(38(39,40)41)44-35(47)33(43-36(48)51-4)32(24-11-7-5-8-12-24)25-13-9-6-10-14-25/h5-18,21,23,28,32-34,46H,19-20,22H2,1-4H3,(H,43,48)(H,44,47)/t28-,33+,34-/s2
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n/an/a 0.900n/an/an/an/an/an/a



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)

More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM180215
PNG
(US9133157, 97)
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)c(F)c1)C(F)(F)F
Show InChI InChI=1/C37H42F4N4O6S2/c1-36(2,3)19-20-45(53(49,50)25-15-16-27(42)26(38)21-25)28(22-46)29-17-18-30(52-29)33(37(39,40)41)44-34(47)32(43-35(48)51-4)31(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-18,21,28,31-33,46H,19-20,22,42H2,1-4H3,(H,43,48)(H,44,47)/t28-,32+,33-/s2
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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)

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=1/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-/s2
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n/an/a 1.32n/an/an/an/an/an/a



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)

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=1/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+/s2
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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)

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=1/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+/s2
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n/an/a 1.61n/an/an/an/an/an/a



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)

More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM180223
PNG
(US9133157, 105)
Show SMILES COC(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@H](c1ccc(s1)[C@@H](CO)N(CCCC(F)(F)F)S(=O)(=O)c1ccc2ncsc2c1)C(F)(F)F
Show InChI InChI=1/C36H34F6N4O6S3/c1-52-34(49)44-31(30(22-9-4-2-5-10-22)23-11-6-3-7-12-23)33(48)45-32(36(40,41)42)28-16-15-27(54-28)26(20-47)46(18-8-17-35(37,38)39)55(50,51)24-13-14-25-29(19-24)53-21-43-25/h2-7,9-16,19,21,26,30-32,47H,8,17-18,20H2,1H3,(H,44,49)(H,45,48)/t26-,31+,32-/s2
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n/an/a 1.77n/an/an/an/an/an/a



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)

More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM180214
PNG
(US9133157, 96)
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)c1ccc2ocnc2c1)C(F)(F)F
Show InChI InChI=1/C38H41F3N4O7S2/c1-37(2,3)19-20-45(54(49,50)26-15-16-29-27(21-26)42-23-52-29)28(22-46)30-17-18-31(53-30)34(38(39,40)41)44-35(47)33(43-36(48)51-4)32(24-11-7-5-8-12-24)25-13-9-6-10-14-25/h5-18,21,23,28,32-34,46H,19-20,22H2,1-4H3,(H,43,48)(H,44,47)/t28-,33+,34-/s2
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n/an/a 1.95n/an/an/an/an/an/a



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)

More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM25330
PNG
(2-[4-(dimethylamino)oxan-4-yl]-N-[(4-fluorophenyl)...)
Show SMILES CN(C)C1(CCOCC1)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
Show InChI InChI=1S/C20H25FN4O4/c1-24(2)20(8-10-29-11-9-20)19-23-15(16(26)18(28)25(19)3)17(27)22-12-13-4-6-14(21)7-5-13/h4-7,26H,8-12H2,1-3H3,(H,22,27)
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n/an/a 2n/an/an/an/a7.837



Merck Research Laboratories



Assay Description
The microtiter plate assay for stand transfer was performed with an immobilized donor substrate and a target substrate biotinylated at the 3-prime en...


Citation and Details
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM180170
PNG
(US9133157, 52)
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)c1cc(F)c(CO)c(F)c1)C(F)(F)F
Show InChI InChI=1/C38H42F5N3O7S2/c1-37(2,3)17-18-46(55(51,52)25-19-27(39)26(21-47)28(40)20-25)29(22-48)30-15-16-31(54-30)34(38(41,42)43)45-35(49)33(44-36(50)53-4)32(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-16,19-20,29,32-34,47-48H,17-18,21-22H2,1-4H3,(H,44,50)(H,45,49)/t29-,33+,34-/s2
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n/an/a 2n/an/an/an/an/an/a



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)

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=1/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-/s2
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n/an/a 2.01n/an/an/an/an/an/a



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)

More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM180191
PNG
(US9133157, 73)
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)c1ccc2ncccc2c1)C(F)(F)F
Show InChI InChI=1/C40H43F3N4O6S2/c1-39(2,3)21-23-47(55(51,52)29-17-18-30-28(24-29)16-11-22-44-30)31(25-48)32-19-20-33(54-32)36(40(41,42)43)46-37(49)35(45-38(50)53-4)34(26-12-7-5-8-13-26)27-14-9-6-10-15-27/h5-20,22,24,31,34-36,48H,21,23,25H2,1-4H3,(H,45,50)(H,46,49)/t31-,35+,36-/s2
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n/an/a 2.03n/an/an/an/an/an/a



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)

More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM180151
PNG
(US9133157, 32)
Show SMILES COC(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(s1)[C@@H](CO)N(Cc1cn[nH]c1)S(=O)(=O)c1ccc2scnc2c1
Show InChI InChI=1/C35H34N6O6S3/c1-47-35(44)40-33(32(24-8-4-2-5-9-24)25-10-6-3-7-11-25)34(43)36-19-26-12-14-31(49-26)29(21-42)41(20-23-17-38-39-18-23)50(45,46)27-13-15-30-28(16-27)37-22-48-30/h2-18,22,29,32-33,42H,19-21H2,1H3,(H,36,43)(H,38,39)(H,40,44)/t29-,33+/s2
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n/an/a 2.27n/an/an/an/an/an/a



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)

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=1/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+/s2
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n/an/a 2.40n/an/an/an/an/an/a



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)

More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM180233
PNG
(US9133157, 118)
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)c1ccc2ncnn2c1)C(F)(F)F
Show InChI InChI=1/C37H41F3N6O6S2/c1-36(2,3)19-20-46(54(50,51)26-15-18-30-41-23-42-45(30)21-26)27(22-47)28-16-17-29(53-28)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/h5-18,21,23,27,31-33,47H,19-20,22H2,1-4H3,(H,43,49)(H,44,48)/t27-,32+,33-/s2
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n/an/a 2.43n/an/an/an/an/an/a



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)

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=1/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+/s2
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n/an/a 2.60n/an/an/an/an/an/a



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)

More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM180207
PNG
(US9133157, 89)
Show SMILES COC(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@H](c1ccc(s1)[C@@H](CO)N(CCc1ccccc1)S(=O)(=O)c1ccc(N)cc1)C(F)(F)F
Show InChI InChI=1/C39H39F3N4O6S2/c1-52-38(49)44-35(34(27-13-7-3-8-14-27)28-15-9-4-10-16-28)37(48)45-36(39(40,41)42)33-22-21-32(53-33)31(25-47)46(24-23-26-11-5-2-6-12-26)54(50,51)30-19-17-29(43)18-20-30/h2-22,31,34-36,47H,23-25,43H2,1H3,(H,44,49)(H,45,48)/t31-,35+,36-/s2
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n/an/a 2.60n/an/an/an/an/an/a



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)

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=1/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-/s2
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n/an/a 2.71n/an/an/an/an/an/a



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)

More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM168611
PNG
(US9079834, 6)
Show SMILES COC(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)NCC(F)(F)CC[C@@H](CO)N(C1CCC(F)(F)CC1)S(=O)(=O)c1ccc2ncsc2c1
Show InChI InChI=1/C36H40F4N4O6S2/c1-50-34(47)43-32(31(24-8-4-2-5-9-24)25-10-6-3-7-11-25)33(46)41-22-36(39,40)19-16-27(21-45)44(26-14-17-35(37,38)18-15-26)52(48,49)28-12-13-29-30(20-28)51-23-42-29/h2-13,20,23,26-27,31-32,45H,14-19,21-22H2,1H3,(H,41,46)(H,43,47)/t27-,32-/s2
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n/an/a 2.73n/an/an/an/an/an/a



Merck Canada Inc.

US Patent


Assay Description
Assays for the inhibition of acute HIV infection of T-lymphoid cells were conducted in accordance with Vacca, J.P. et al, Proc. Natl. Acad. Sci. USA ...


US Patent US9079834 (2015)

More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM180209
PNG
(US9133157, 91)
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)c1ccc2scnc2c1)C(F)(F)F
Show InChI InChI=1/C38H41F3N4O6S3/c1-37(2,3)19-20-45(54(49,50)26-15-16-29-27(21-26)42-23-52-29)28(22-46)30-17-18-31(53-30)34(38(39,40)41)44-35(47)33(43-36(48)51-4)32(24-11-7-5-8-12-24)25-13-9-6-10-14-25/h5-18,21,23,28,32-34,46H,19-20,22H2,1-4H3,(H,43,48)(H,44,47)/t28-,33+,34-/s2
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n/an/a 2.90n/an/an/an/an/an/a



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)

More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM25329
PNG
(N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-[2...)
Show SMILES Cn1c(nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O)C(C)(C)N1CCOCC1
Show InChI InChI=1S/C20H25FN4O4/c1-20(2,25-8-10-29-11-9-25)19-23-15(16(26)18(28)24(19)3)17(27)22-12-13-4-6-14(21)7-5-13/h4-7,26H,8-12H2,1-3H3,(H,22,27)
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n/an/a 3n/an/an/an/a7.837



Merck Research Laboratories



Assay Description
The microtiter plate assay for stand transfer was performed with an immobilized donor substrate and a target substrate biotinylated at the 3-prime en...


Citation and Details
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM180235
PNG
(US9133157, 120)
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)c1ccn2ncnc2c1)C(F)(F)F
Show InChI InChI=1/C37H41F3N6O6S2/c1-36(2,3)18-20-46(54(50,51)26-17-19-45-30(21-26)41-23-42-45)27(22-47)28-15-16-29(53-28)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/h5-17,19,21,23,27,31-33,47H,18,20,22H2,1-4H3,(H,43,49)(H,44,48)/t27-,32+,33-/s2
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n/an/a 3n/an/an/an/an/an/a



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)

More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM22682
PNG
(Bicyclic pyrimidinone, 15b | N-[(4-fluorophenyl)me...)
Show SMILES CN(C1CCCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O)C(=O)Cn1cccn1
Show InChI InChI=1S/C22H23FN6O4/c1-27(17(30)13-28-10-3-9-25-28)16-4-2-11-29-20(16)26-18(19(31)22(29)33)21(32)24-12-14-5-7-15(23)8-6-14/h3,5-10,16,31H,2,4,11-13H2,1H3,(H,24,32)
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n/an/a 3n/an/an/an/a7.837



IRBM-MRL



Assay Description
The microtiter plate assay for stand transfer was performed with an immobilized donor substrate and a target substrate biotinylated at the 3-prime en...


Citation and Details
More data for this
Ligand-Target Pair
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