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Compile Data Set for Download or QSAR

Found 1440 hits with Last Name = 'cai' and Initial = 'zr'   
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


(HIV-1)		BDBM461088
PNG
(US10774053, Compound 281 | US11352329, COMPD # 281)
Show SMILES CC(C)(C)C[C@@]1(NC(=N)N([C@H](COC(=O)NC2(CC2)C(F)(F)F)c2ccc(Cl)c(c2)-n2ncnc2C(F)F)C1=O)c1ccc(cc1)-c1ccc(cc1)C#N |r|
Show InChI InChI=1S/C37H34ClF5N8O3/c1-34(2,3)19-36(25-11-8-23(9-12-25)22-6-4-21(17-44)5-7-22)31(52)50(32(45)48-36)28(18-54-33(53)49-35(14-15-35)37(41,42)43)24-10-13-26(38)27(16-24)51-30(29(39)40)46-20-47-51/h4-13,16,20,28-29H,14-15,18-19H2,1-3H3,(H2,45,48)(H,49,53)/t28-,36-/m1/s1
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TBA

Assay Description
Inhibitor potency against HIV protease was measured using an enzymatic assay with a fluorogenic readout. To a reaction buffer containing 100 mM ammon...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2J38WSQ
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(HIV-1)		BDBM461027
PNG
(US10774053, Compound 148 | US11352329, COMPD # 148)
Show SMILES C[C@H](NC(=O)OC[C@@H](N1C(=N)N[C@@](CC(C)(C)C)(C1=O)c1ccc(-c2cn(nn2)C23CC(C2)C3)c(F)c1)c1ccc(Cl)c(c1)-c1ncnn1C(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C36H37ClF6N10O3/c1-18(36(41,42)43)47-32(55)56-15-27(20-5-8-24(37)23(9-20)28-45-17-46-53(28)30(39)40)52-29(54)35(48-31(52)44,16-33(2,3)4)21-6-7-22(25(38)10-21)26-14-51(50-49-26)34-11-19(12-34)13-34/h5-10,14,17-19,27,30H,11-13,15-16H2,1-4H3,(H2,44,48)(H,47,55)/t18-,19?,27+,34?,35+/m0/s1
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TBA

Assay Description
Inhibitor potency against HIV protease was measured using an enzymatic assay with a fluorogenic readout. To a reaction buffer containing 100 mM ammon...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2J38WSQ
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(HIV-1)		BDBM461116
PNG
(US10774053, Compound 289 | US11352329, COMPD # 289)
Show SMILES Cn1ccc(n1)-c1ccc(cc1F)[C@@]1(CC(C)(C)C)NC(=N)N([C@H](COC(=O)NC2(CC2)C(F)(F)F)c2ccc(Cl)c(c2)-n2ncnc2C(F)F)C1=O |r|
Show InChI InChI=1S/C34H34ClF6N9O3/c1-31(2,3)16-33(19-6-7-20(22(36)14-19)23-9-12-48(4)47-23)28(51)49(29(42)45-33)25(15-53-30(52)46-32(10-11-32)34(39,40)41)18-5-8-21(35)24(13-18)50-27(26(37)38)43-17-44-50/h5-9,12-14,17,25-26H,10-11,15-16H2,1-4H3,(H2,42,45)(H,46,52)/t25-,33-/m1/s1
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TBA

Assay Description
Inhibitor potency against HIV protease was measured using an enzymatic assay with a fluorogenic readout. To a reaction buffer containing 100 mM ammon...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2J38WSQ
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(HIV-1)		BDBM461185
PNG
(US10774053, Compound 235 | US11352329, COMPD # 235)
Show SMILES CC(C)(C)C[C@@]1(NC(=N)N([C@H](COC(=O)NC2CC2)c2ccc(Cl)c(c2)-n2cncn2)C1=O)c1ccc(cc1)-c1cnn(c1)C(F)F |r|
Show InChI InChI=1S/C32H34ClF2N9O3/c1-31(2,3)16-32(22-7-4-19(5-8-22)21-13-38-42(14-21)28(34)35)27(45)44(29(36)41-32)26(15-47-30(46)40-23-9-10-23)20-6-11-24(33)25(12-20)43-18-37-17-39-43/h4-8,11-14,17-18,23,26,28H,9-10,15-16H2,1-3H3,(H2,36,41)(H,40,46)/t26-,32-/m1/s1
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TBA

Assay Description
Inhibitor potency against HIV protease was measured using an enzymatic assay with a fluorogenic readout. To a reaction buffer containing 100 mM ammon...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2J38WSQ
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(HIV-1)		BDBM461193
PNG
(US10774053, Compound 240 | US11352329, COMPD # 240)
Show SMILES CC(C)(C)C[C@@]1(NC(=N)N([C@H](COC(=O)N2CC(F)(F)C2)c2ccc(Cl)c(c2)-n2cncn2)C1=O)c1ccc(cc1)-c1cnn(c1)C(F)F |r|
Show InChI InChI=1S/C32H32ClF4N9O3/c1-30(2,3)14-32(22-7-4-19(5-8-22)21-11-40-44(12-21)27(34)35)26(47)46(28(38)42-32)25(13-49-29(48)43-15-31(36,37)16-43)20-6-9-23(33)24(10-20)45-18-39-17-41-45/h4-12,17-18,25,27H,13-16H2,1-3H3,(H2,38,42)/t25-,32-/m1/s1
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TBA

Assay Description
Inhibitor potency against HIV protease was measured using an enzymatic assay with a fluorogenic readout. To a reaction buffer containing 100 mM ammon...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2J38WSQ
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(HIV-1)		BDBM461194
PNG
(US10774053, Compound 241 | US11352329, COMPD # 241)
Show SMILES CC(C)(C)C[C@@]1(NC(=N)N([C@H](COC(=O)NC(C)(C)C)c2ccc(Cl)c(c2)-n2cncn2)C1=O)c1ccc(cc1)-c1cnn(c1)C(F)F |r|
Show InChI InChI=1S/C33H38ClF2N9O3/c1-31(2,3)17-33(23-10-7-20(8-11-23)22-14-39-43(15-22)28(35)36)27(46)45(29(37)41-33)26(16-48-30(47)42-32(4,5)6)21-9-12-24(34)25(13-21)44-19-38-18-40-44/h7-15,18-19,26,28H,16-17H2,1-6H3,(H2,37,41)(H,42,47)/t26-,33-/m1/s1
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TBA

Assay Description
Inhibitor potency against HIV protease was measured using an enzymatic assay with a fluorogenic readout. To a reaction buffer containing 100 mM ammon...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2J38WSQ
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(HIV-1)		BDBM461208
PNG
(US10774053, Compound 252 | US11352329, COMPD # 252)
Show SMILES CC(C)(C)C[C@@]1(NC(=N)N([C@H](COC(=O)NC2(C)CC2)c2ccc(Cl)c(c2)-n2ncnc2C2CC2)C1=O)c1ccc(cc1)-c1cnn(c1)C(F)F |r|
Show InChI InChI=1S/C36H40ClF2N9O3/c1-34(2,3)19-36(25-10-7-21(8-11-25)24-16-42-46(17-24)31(38)39)30(49)47(32(40)44-36)28(18-51-33(50)45-35(4)13-14-35)23-9-12-26(37)27(15-23)48-29(22-5-6-22)41-20-43-48/h7-12,15-17,20,22,28,31H,5-6,13-14,18-19H2,1-4H3,(H2,40,44)(H,45,50)/t28-,36-/m1/s1
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TBA

Assay Description
Inhibitor potency against HIV protease was measured using an enzymatic assay with a fluorogenic readout. To a reaction buffer containing 100 mM ammon...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2J38WSQ
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(HIV-1)		BDBM461227
PNG
(US10774053, Compound 265 | US11352329, COMPD # 265)
Show SMILES CC(C)(C)C[C@@]1(NC(=N)N([C@H](COC(=O)NC2(C)CC2)c2ccc(Cl)c(c2)-n2cc(cn2)C#N)C1=O)c1ccc(cc1)-c1cnn(c1)C(F)F |r|
Show InChI InChI=1S/C35H36ClF2N9O3/c1-33(2,3)20-35(25-8-5-22(6-9-25)24-16-42-46(18-24)30(37)38)29(48)47(31(40)43-35)28(19-50-32(49)44-34(4)11-12-34)23-7-10-26(36)27(13-23)45-17-21(14-39)15-41-45/h5-10,13,15-18,28,30H,11-12,19-20H2,1-4H3,(H2,40,43)(H,44,49)/t28-,35-/m1/s1
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TBA

Assay Description
Inhibitor potency against HIV protease was measured using an enzymatic assay with a fluorogenic readout. To a reaction buffer containing 100 mM ammon...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2J38WSQ
More data for this
Ligand-Target Pair
Envelope glycoprotein gp160


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM460903
PNG
(US10774053, Compound 17)
Show SMILES CC(C)(C)C[C@@]1(NC(=N)N([C@H](COC(=O)NC2CC2)c2ccc(Cl)c(c2)-c2nccc(=O)[nH]2)[C@H]1O)c1ccc(cc1)-c1cnn(c1)C(F)F |r|
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Gilead Sciences, Inc.

US Patent


Assay Description
Compounds were tested in a high-throughput 384-well assay format for their ability to inhibit the replication of HIV-1 (IIIB) in MT-4 cells. Compound...

US Patent US10774053 (2020)


BindingDB Entry DOI: 10.7270/Q2DV1NX9
More data for this
Ligand-Target Pair
Envelope glycoprotein gp160


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM460904
PNG
(US10774053, Compound 18 | US11352329, COMPD # 18)
Show SMILES Cn1ncnc1-c1cc(ccc1Cl)[C@@H](COC(=O)NC1CC1)N1C(=N)N[C@@](CC(C)(C)C)(C1=O)c1ccc(cc1)-c1cnn(c1)C(F)F |r|
Show InChI InChI=1S/C33H36ClF2N9O3/c1-32(2,3)17-33(22-8-5-19(6-9-22)21-14-39-44(15-21)29(35)36)28(46)45(30(37)42-33)26(16-48-31(47)41-23-10-11-23)20-7-12-25(34)24(13-20)27-38-18-40-43(27)4/h5-9,12-15,18,23,26,29H,10-11,16-17H2,1-4H3,(H2,37,42)(H,41,47)/t26-,33-/m1/s1
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Gilead Sciences, Inc.

US Patent


Assay Description
Compounds were tested in a high-throughput 384-well assay format for their ability to inhibit the replication of HIV-1 (IIIB) in MT-4 cells. Compound...

US Patent US10774053 (2020)


BindingDB Entry DOI: 10.7270/Q2DV1NX9
More data for this
Ligand-Target Pair
Envelope glycoprotein gp160


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM460910
PNG
(US10774053, Compound 24 | US11352329, COMPD # 24)
Show SMILES CC(C)(C)C[C@@]1(NC(=N)N([C@H](COC(=O)NC2CC2)c2ccc(Cl)c(c2)-c2cc[nH]n2)C1=O)c1ccc(cc1)-c1cnn(c1)C(F)F |r|
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Gilead Sciences, Inc.

US Patent


Assay Description
Compounds were tested in a high-throughput 384-well assay format for their ability to inhibit the replication of HIV-1 (IIIB) in MT-4 cells. Compound...

US Patent US10774053 (2020)


BindingDB Entry DOI: 10.7270/Q2DV1NX9
More data for this
Ligand-Target Pair
Envelope glycoprotein gp160


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM460914
PNG
(US10774053, Compound 28)
Show SMILES CC(C)(C)C[C@@]1(NC(=N)C([C@H](COC(=O)NC2CC2)c2ccc(Cl)c(c2)-c2ncn[nH]2)[C@H]1O)c1ccc(cc1)-c1cnccn1 |r|
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Gilead Sciences, Inc.

US Patent


Assay Description
Compounds were tested in a high-throughput 384-well assay format for their ability to inhibit the replication of HIV-1 (IIIB) in MT-4 cells. Compound...

US Patent US10774053 (2020)


BindingDB Entry DOI: 10.7270/Q2DV1NX9
More data for this
Ligand-Target Pair
Envelope glycoprotein gp160


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM460917
PNG
(US10774053, Compound 31)
Show SMILES CC(C)(C)C[C@@]1(NC(=N)N([C@H](COC(=O)NC2(C)CC2)c2ccc(Cl)c(c2)-c2ncn[nH]2)C1=O)c1ccc(cc1)-c1cnn(c1)C(F)F |r|
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Gilead Sciences, Inc.

US Patent


Assay Description
Compounds were tested in a high-throughput 384-well assay format for their ability to inhibit the replication of HIV-1 (IIIB) in MT-4 cells. Compound...

US Patent US10774053 (2020)


BindingDB Entry DOI: 10.7270/Q2DV1NX9
More data for this
Ligand-Target Pair
Envelope glycoprotein gp160


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM460918
PNG
(US10774053, Compound 32 | US11352329, COMPD # 32)
Show SMILES CC(C)(C[C@@]1(NC(=N)N([C@H](COC(=O)NC2(C)CC2)c2ccc(Cl)c(c2)-c2ncn[nH]2)C1=O)c1ccc(cc1)-c1cnn(c1)C(F)F)C(F)(F)F |r|
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Gilead Sciences, Inc.

US Patent


Assay Description
Compounds were tested in a high-throughput 384-well assay format for their ability to inhibit the replication of HIV-1 (IIIB) in MT-4 cells. Compound...

US Patent US10774053 (2020)


BindingDB Entry DOI: 10.7270/Q2DV1NX9
More data for this
Ligand-Target Pair
Envelope glycoprotein gp160


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM460922
PNG
(US10774053, Compound 36 | US11352329, COMPD # 36)
Show SMILES CC(C)(C)C[C@@]1(NC(=N)N([C@H](COC(=O)NC2CC2)c2ccc(Cl)c(c2)-c2cn(cn2)C(F)F)C1=O)c1ccc(cc1)-c1cnn(c1)C(F)F |r|
Show InChI InChI=1S/C34H35ClF4N8O3/c1-33(2,3)17-34(22-7-4-19(5-8-22)21-13-42-46(14-21)30(38)39)28(48)47(31(40)44-34)27(16-50-32(49)43-23-9-10-23)20-6-11-25(35)24(12-20)26-15-45(18-41-26)29(36)37/h4-8,11-15,18,23,27,29-30H,9-10,16-17H2,1-3H3,(H2,40,44)(H,43,49)/t27-,34-/m1/s1
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Gilead Sciences, Inc.

US Patent


Assay Description
Compounds were tested in a high-throughput 384-well assay format for their ability to inhibit the replication of HIV-1 (IIIB) in MT-4 cells. Compound...

US Patent US10774053 (2020)


BindingDB Entry DOI: 10.7270/Q2DV1NX9
More data for this
Ligand-Target Pair
Envelope glycoprotein gp160


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM460924
PNG
(US10774053, Compound 38 | US11352329, COMPD # 38)
Show SMILES CC(C)(C)C[C@@]1(NC(=N)N([C@H](COC(=O)NC2CC2)c2ccc(Cl)c(c2)-c2ncnn2C2CC2)C1=O)c1ccc(cc1)-c1cnn(c1)C(F)F |r|
Show InChI InChI=1S/C35H38ClF2N9O3/c1-34(2,3)18-35(23-7-4-20(5-8-23)22-15-41-45(16-22)31(37)38)30(48)46(32(39)44-35)28(17-50-33(49)43-24-9-10-24)21-6-13-27(36)26(14-21)29-40-19-42-47(29)25-11-12-25/h4-8,13-16,19,24-25,28,31H,9-12,17-18H2,1-3H3,(H2,39,44)(H,43,49)/t28-,35-/m1/s1
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Gilead Sciences, Inc.

US Patent


Assay Description
Compounds were tested in a high-throughput 384-well assay format for their ability to inhibit the replication of HIV-1 (IIIB) in MT-4 cells. Compound...

US Patent US10774053 (2020)


BindingDB Entry DOI: 10.7270/Q2DV1NX9
More data for this
Ligand-Target Pair
Envelope glycoprotein gp160


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM460925
PNG
(US10774053, Compound 39 | US11352329, COMPD # 39)
Show SMILES CC(C)(C)C[C@@]1(NC(=N)N([C@H](COC(=O)NC2CC2)c2ccc(Cl)c(c2)-c2nncs2)C1=O)c1ccc(cc1)-c1cnn(c1)C(F)F |r|
Show InChI InChI=1S/C32H33ClF2N8O3S/c1-31(2,3)16-32(21-7-4-18(5-8-21)20-13-38-42(14-20)28(34)35)27(44)43(29(36)40-32)25(15-46-30(45)39-22-9-10-22)19-6-11-24(33)23(12-19)26-41-37-17-47-26/h4-8,11-14,17,22,25,28H,9-10,15-16H2,1-3H3,(H2,36,40)(H,39,45)/t25-,32-/m1/s1
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Gilead Sciences, Inc.

US Patent


Assay Description
Compounds were tested in a high-throughput 384-well assay format for their ability to inhibit the replication of HIV-1 (IIIB) in MT-4 cells. Compound...

US Patent US10774053 (2020)


BindingDB Entry DOI: 10.7270/Q2DV1NX9
More data for this
Ligand-Target Pair
Envelope glycoprotein gp160


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM460930
PNG
(US10774053, Compound 43 | US11352329, COMPD # 43)
Show SMILES CC(C)(C)C[C@@]1(NC(=N)N([C@H](COC(=O)NC2(C)CC2)c2ccc(Cl)c(c2)-c2ncnn2C2CC2)C1=O)c1ccc(cc1)-c1cnn(c1)C(F)F |r|
Show InChI InChI=1S/C36H40ClF2N9O3/c1-34(2,3)19-36(24-8-5-21(6-9-24)23-16-42-46(17-23)31(38)39)30(49)47(32(40)44-36)28(18-51-33(50)45-35(4)13-14-35)22-7-12-27(37)26(15-22)29-41-20-43-48(29)25-10-11-25/h5-9,12,15-17,20,25,28,31H,10-11,13-14,18-19H2,1-4H3,(H2,40,44)(H,45,50)/t28-,36-/m1/s1
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Gilead Sciences, Inc.

US Patent


Assay Description
Compounds were tested in a high-throughput 384-well assay format for their ability to inhibit the replication of HIV-1 (IIIB) in MT-4 cells. Compound...

US Patent US10774053 (2020)


BindingDB Entry DOI: 10.7270/Q2DV1NX9
More data for this
Ligand-Target Pair
Envelope glycoprotein gp160


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM460932
PNG
(US10774053, Compound 45 | US11352329, COMPD # 45)
Show SMILES CC(C)(C)C[C@@]1(NC(=N)N([C@H](COC(=O)NC(C)(C)C(F)(F)F)c2ccc(Cl)c(c2)-c2ncn[nH]2)C1=O)c1ccc(cc1)-c1cnn(c1)C(F)F |r|
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n/an/a 1.70n/an/an/an/an/an/a



Gilead Sciences, Inc.

US Patent


Assay Description
Compounds were tested in a high-throughput 384-well assay format for their ability to inhibit the replication of HIV-1 (IIIB) in MT-4 cells. Compound...

US Patent US10774053 (2020)


BindingDB Entry DOI: 10.7270/Q2DV1NX9
More data for this
Ligand-Target Pair
Envelope glycoprotein gp160


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM460936
PNG
(US10774053, Compound 49 | US11352329, COMPD # 49)
Show SMILES CC(C)(C)C[C@@]1(NC(=N)N([C@H](COC(=O)N2CC(F)(F)C2)c2ccc(Cl)c(c2)-c2ccccn2)C1=O)c1ccc(cc1)-c1cnn(c1)C1CC1 |r|
Show InChI InChI=1S/C37H38ClF2N7O3/c1-35(2,3)20-37(26-10-7-23(8-11-26)25-17-43-46(18-25)27-12-13-27)32(48)47(33(41)44-37)31(19-50-34(49)45-21-36(39,40)22-45)24-9-14-29(38)28(16-24)30-6-4-5-15-42-30/h4-11,14-18,27,31H,12-13,19-22H2,1-3H3,(H2,41,44)/t31-,37-/m1/s1
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Gilead Sciences, Inc.

US Patent


Assay Description
Compounds were tested in a high-throughput 384-well assay format for their ability to inhibit the replication of HIV-1 (IIIB) in MT-4 cells. Compound...

US Patent US10774053 (2020)


BindingDB Entry DOI: 10.7270/Q2DV1NX9
More data for this
Ligand-Target Pair
Envelope glycoprotein gp160


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM460965
PNG
(US10774053, Compound 85 | US11352329, COMPD # 85)
Show SMILES CC(C)(C)C[C@@]1(NC(=N)N([C@H](COC(=O)N2CC(C)(C2)C#N)c2ccc(Cl)c(c2)-c2ncn[nH]2)C1=O)c1ccc(cc1)-c1cnn(c1)C(F)F |r|
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Gilead Sciences, Inc.

US Patent


Assay Description
Compounds were tested in a high-throughput 384-well assay format for their ability to inhibit the replication of HIV-1 (IIIB) in MT-4 cells. Compound...

US Patent US10774053 (2020)


BindingDB Entry DOI: 10.7270/Q2DV1NX9
More data for this
Ligand-Target Pair
Envelope glycoprotein gp160


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM461027
PNG
(US10774053, Compound 148 | US11352329, COMPD # 148)
Show SMILES C[C@H](NC(=O)OC[C@@H](N1C(=N)N[C@@](CC(C)(C)C)(C1=O)c1ccc(-c2cn(nn2)C23CC(C2)C3)c(F)c1)c1ccc(Cl)c(c1)-c1ncnn1C(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C36H37ClF6N10O3/c1-18(36(41,42)43)47-32(55)56-15-27(20-5-8-24(37)23(9-20)28-45-17-46-53(28)30(39)40)52-29(54)35(48-31(52)44,16-33(2,3)4)21-6-7-22(25(38)10-21)26-14-51(50-49-26)34-11-19(12-34)13-34/h5-10,14,17-19,27,30H,11-13,15-16H2,1-4H3,(H2,44,48)(H,47,55)/t18-,19?,27+,34?,35+/m0/s1
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Gilead Sciences, Inc.

US Patent


Assay Description
Compounds were tested in a high-throughput 384-well assay format for their ability to inhibit the replication of HIV-1 (IIIB) in MT-4 cells. Compound...

US Patent US10774053 (2020)


BindingDB Entry DOI: 10.7270/Q2DV1NX9
More data for this
Ligand-Target Pair
Envelope glycoprotein gp160


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM461088
PNG
(US10774053, Compound 281 | US11352329, COMPD # 281)
Show SMILES CC(C)(C)C[C@@]1(NC(=N)N([C@H](COC(=O)NC2(CC2)C(F)(F)F)c2ccc(Cl)c(c2)-n2ncnc2C(F)F)C1=O)c1ccc(cc1)-c1ccc(cc1)C#N |r|
Show InChI InChI=1S/C37H34ClF5N8O3/c1-34(2,3)19-36(25-11-8-23(9-12-25)22-6-4-21(17-44)5-7-22)31(52)50(32(45)48-36)28(18-54-33(53)49-35(14-15-35)37(41,42)43)24-10-13-26(38)27(16-24)51-30(29(39)40)46-20-47-51/h4-13,16,20,28-29H,14-15,18-19H2,1-3H3,(H2,45,48)(H,49,53)/t28-,36-/m1/s1
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Gilead Sciences, Inc.

US Patent


Assay Description
Compounds were tested in a high-throughput 384-well assay format for their ability to inhibit the replication of HIV-1 (IIIB) in MT-4 cells. Compound...

US Patent US10774053 (2020)


BindingDB Entry DOI: 10.7270/Q2DV1NX9
More data for this
Ligand-Target Pair
Envelope glycoprotein gp160


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM461115
PNG
(US10774053, Compound 340 | US11352329, COMPD # 340)
Show SMILES CC(C)(C)C[C@@]1(NC(=N)N([C@H](COC(=O)N[C@H]2CC2(F)F)c2ccc(Cl)c(c2)-n2ncnc2C(F)F)C1=O)c1ccc(-c2cnn(c2)C(F)F)c(F)c1 |r|
Show InChI InChI=1S/C33H31ClF7N9O3/c1-31(2,3)14-32(18-5-6-19(21(35)9-18)17-11-44-48(12-17)28(38)39)27(51)49(29(42)47-32)23(13-53-30(52)46-24-10-33(24,40)41)16-4-7-20(34)22(8-16)50-26(25(36)37)43-15-45-50/h4-9,11-12,15,23-25,28H,10,13-14H2,1-3H3,(H2,42,47)(H,46,52)/t23-,24+,32-/m1/s1
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Gilead Sciences, Inc.

US Patent


Assay Description
Compounds were tested in a high-throughput 384-well assay format for their ability to inhibit the replication of HIV-1 (IIIB) in MT-4 cells. Compound...

US Patent US10774053 (2020)


BindingDB Entry DOI: 10.7270/Q2DV1NX9
More data for this
Ligand-Target Pair
Envelope glycoprotein gp160


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM461116
PNG
(US10774053, Compound 289 | US11352329, COMPD # 289)
Show SMILES Cn1ccc(n1)-c1ccc(cc1F)[C@@]1(CC(C)(C)C)NC(=N)N([C@H](COC(=O)NC2(CC2)C(F)(F)F)c2ccc(Cl)c(c2)-n2ncnc2C(F)F)C1=O |r|
Show InChI InChI=1S/C34H34ClF6N9O3/c1-31(2,3)16-33(19-6-7-20(22(36)14-19)23-9-12-48(4)47-23)28(51)49(29(42)45-33)25(15-53-30(52)46-32(10-11-32)34(39,40)41)18-5-8-21(35)24(13-18)50-27(26(37)38)43-17-44-50/h5-9,12-14,17,25-26H,10-11,15-16H2,1-4H3,(H2,42,45)(H,46,52)/t25-,33-/m1/s1
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Gilead Sciences, Inc.

US Patent


Assay Description
Compounds were tested in a high-throughput 384-well assay format for their ability to inhibit the replication of HIV-1 (IIIB) in MT-4 cells. Compound...

US Patent US10774053 (2020)


BindingDB Entry DOI: 10.7270/Q2DV1NX9
More data for this
Ligand-Target Pair
Envelope glycoprotein gp160


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM461185
PNG
(US10774053, Compound 235 | US11352329, COMPD # 235)
Show SMILES CC(C)(C)C[C@@]1(NC(=N)N([C@H](COC(=O)NC2CC2)c2ccc(Cl)c(c2)-n2cncn2)C1=O)c1ccc(cc1)-c1cnn(c1)C(F)F |r|
Show InChI InChI=1S/C32H34ClF2N9O3/c1-31(2,3)16-32(22-7-4-19(5-8-22)21-13-38-42(14-21)28(34)35)27(45)44(29(36)41-32)26(15-47-30(46)40-23-9-10-23)20-6-11-24(33)25(12-20)43-18-37-17-39-43/h4-8,11-14,17-18,23,26,28H,9-10,15-16H2,1-3H3,(H2,36,41)(H,40,46)/t26-,32-/m1/s1
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Gilead Sciences, Inc.

US Patent


Assay Description
Compounds were tested in a high-throughput 384-well assay format for their ability to inhibit the replication of HIV-1 (IIIB) in MT-4 cells. Compound...

US Patent US10774053 (2020)


BindingDB Entry DOI: 10.7270/Q2DV1NX9
More data for this
Ligand-Target Pair
Envelope glycoprotein gp160


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM461193
PNG
(US10774053, Compound 240 | US11352329, COMPD # 240)
Show SMILES CC(C)(C)C[C@@]1(NC(=N)N([C@H](COC(=O)N2CC(F)(F)C2)c2ccc(Cl)c(c2)-n2cncn2)C1=O)c1ccc(cc1)-c1cnn(c1)C(F)F |r|
Show InChI InChI=1S/C32H32ClF4N9O3/c1-30(2,3)14-32(22-7-4-19(5-8-22)21-11-40-44(12-21)27(34)35)26(47)46(28(38)42-32)25(13-49-29(48)43-15-31(36,37)16-43)20-6-9-23(33)24(10-20)45-18-39-17-41-45/h4-12,17-18,25,27H,13-16H2,1-3H3,(H2,38,42)/t25-,32-/m1/s1
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Gilead Sciences, Inc.

US Patent


Assay Description
Compounds were tested in a high-throughput 384-well assay format for their ability to inhibit the replication of HIV-1 (IIIB) in MT-4 cells. Compound...

US Patent US10774053 (2020)


BindingDB Entry DOI: 10.7270/Q2DV1NX9
More data for this
Ligand-Target Pair
Envelope glycoprotein gp160


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM461194
PNG
(US10774053, Compound 241 | US11352329, COMPD # 241)
Show SMILES CC(C)(C)C[C@@]1(NC(=N)N([C@H](COC(=O)NC(C)(C)C)c2ccc(Cl)c(c2)-n2cncn2)C1=O)c1ccc(cc1)-c1cnn(c1)C(F)F |r|
Show InChI InChI=1S/C33H38ClF2N9O3/c1-31(2,3)17-33(23-10-7-20(8-11-23)22-14-39-43(15-22)28(35)36)27(46)45(29(37)41-33)26(16-48-30(47)42-32(4,5)6)21-9-12-24(34)25(13-21)44-19-38-18-40-44/h7-15,18-19,26,28H,16-17H2,1-6H3,(H2,37,41)(H,42,47)/t26-,33-/m1/s1
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Gilead Sciences, Inc.

US Patent


Assay Description
Compounds were tested in a high-throughput 384-well assay format for their ability to inhibit the replication of HIV-1 (IIIB) in MT-4 cells. Compound...

US Patent US10774053 (2020)


BindingDB Entry DOI: 10.7270/Q2DV1NX9
More data for this
Ligand-Target Pair
Envelope glycoprotein gp160


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM461208
PNG
(US10774053, Compound 252 | US11352329, COMPD # 252)
Show SMILES CC(C)(C)C[C@@]1(NC(=N)N([C@H](COC(=O)NC2(C)CC2)c2ccc(Cl)c(c2)-n2ncnc2C2CC2)C1=O)c1ccc(cc1)-c1cnn(c1)C(F)F |r|
Show InChI InChI=1S/C36H40ClF2N9O3/c1-34(2,3)19-36(25-10-7-21(8-11-25)24-16-42-46(17-24)31(38)39)30(49)47(32(40)44-36)28(18-51-33(50)45-35(4)13-14-35)23-9-12-26(37)27(15-23)48-29(22-5-6-22)41-20-43-48/h7-12,15-17,20,22,28,31H,5-6,13-14,18-19H2,1-4H3,(H2,40,44)(H,45,50)/t28-,36-/m1/s1
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Gilead Sciences, Inc.

US Patent


Assay Description
Compounds were tested in a high-throughput 384-well assay format for their ability to inhibit the replication of HIV-1 (IIIB) in MT-4 cells. Compound...

US Patent US10774053 (2020)


BindingDB Entry DOI: 10.7270/Q2DV1NX9
More data for this
Ligand-Target Pair
Envelope glycoprotein gp160


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM461227
PNG
(US10774053, Compound 265 | US11352329, COMPD # 265)
Show SMILES CC(C)(C)C[C@@]1(NC(=N)N([C@H](COC(=O)NC2(C)CC2)c2ccc(Cl)c(c2)-n2cc(cn2)C#N)C1=O)c1ccc(cc1)-c1cnn(c1)C(F)F |r|
Show InChI InChI=1S/C35H36ClF2N9O3/c1-33(2,3)20-35(25-8-5-22(6-9-25)24-16-42-46(18-24)30(37)38)29(48)47(31(40)43-35)28(19-50-32(49)44-34(4)11-12-34)23-7-10-26(36)27(13-23)45-17-21(14-39)15-41-45/h5-10,13,15-18,28,30H,11-12,19-20H2,1-4H3,(H2,40,43)(H,44,49)/t28-,35-/m1/s1
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Gilead Sciences, Inc.

US Patent


Assay Description
Compounds were tested in a high-throughput 384-well assay format for their ability to inhibit the replication of HIV-1 (IIIB) in MT-4 cells. Compound...

US Patent US10774053 (2020)


BindingDB Entry DOI: 10.7270/Q2DV1NX9
More data for this
Ligand-Target Pair
Envelope glycoprotein gp160


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM460896
PNG
(US10774053, Compound 10 | US11352329, COMPD # 10)
Show SMILES COc1ccc(c(F)c1)[C@@]1(CC(C)(C)C)NC(=N)N([C@H](COC(=O)N(C)C)c2ccc(Cl)c(c2)-c2ncccc2F)C1=O |r|
Show InChI InChI=1S/C31H34ClF2N5O4/c1-30(2,3)17-31(21-11-10-19(42-6)15-24(21)34)27(40)39(28(35)37-31)25(16-43-29(41)38(4)5)18-9-12-22(32)20(14-18)26-23(33)8-7-13-36-26/h7-15,25H,16-17H2,1-6H3,(H2,35,37)/t25-,31-/m1/s1
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Gilead Sciences, Inc.

US Patent


Assay Description
Compounds were tested in a high-throughput 384-well assay format for their ability to inhibit the replication of HIV-1 (IIIB) in MT-4 cells. Compound...

US Patent US10774053 (2020)


BindingDB Entry DOI: 10.7270/Q2DV1NX9
More data for this
Ligand-Target Pair
Envelope glycoprotein gp160


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM460898
PNG
(US10774053, Compound 12 | US11352329, COMPD # 12)
Show SMILES Cc1cccnc1-c1cc(ccc1Cl)[C@@H](COC(=O)NC1CC1)N1C(=N)N[C@@](CC(C)(C)C)(C1=O)c1ccc(cc1F)-c1cnn(c1)C(F)F |r|
Show InChI InChI=1S/C36H37ClF3N7O3/c1-20-6-5-13-42-30(20)25-14-22(8-12-27(25)37)29(18-50-34(49)44-24-9-10-24)47-31(48)36(45-33(47)41,19-35(2,3)4)26-11-7-21(15-28(26)38)23-16-43-46(17-23)32(39)40/h5-8,11-17,24,29,32H,9-10,18-19H2,1-4H3,(H2,41,45)(H,44,49)/t29-,36-/m1/s1
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Gilead Sciences, Inc.

US Patent


Assay Description
Compounds were tested in a high-throughput 384-well assay format for their ability to inhibit the replication of HIV-1 (IIIB) in MT-4 cells. Compound...

US Patent US10774053 (2020)


BindingDB Entry DOI: 10.7270/Q2DV1NX9
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(HIV-1)		BDBM460896
PNG
(US10774053, Compound 10 | US11352329, COMPD # 10)
Show SMILES COc1ccc(c(F)c1)[C@@]1(CC(C)(C)C)NC(=N)N([C@H](COC(=O)N(C)C)c2ccc(Cl)c(c2)-c2ncccc2F)C1=O |r|
Show InChI InChI=1S/C31H34ClF2N5O4/c1-30(2,3)17-31(21-11-10-19(42-6)15-24(21)34)27(40)39(28(35)37-31)25(16-43-29(41)38(4)5)18-9-12-22(32)20(14-18)26-23(33)8-7-13-36-26/h7-15,25H,16-17H2,1-6H3,(H2,35,37)/t25-,31-/m1/s1
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TBA

Assay Description
Inhibitor potency against HIV protease was measured using an enzymatic assay with a fluorogenic readout. To a reaction buffer containing 100 mM ammon...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2J38WSQ
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(HIV-1)		BDBM460898
PNG
(US10774053, Compound 12 | US11352329, COMPD # 12)
Show SMILES Cc1cccnc1-c1cc(ccc1Cl)[C@@H](COC(=O)NC1CC1)N1C(=N)N[C@@](CC(C)(C)C)(C1=O)c1ccc(cc1F)-c1cnn(c1)C(F)F |r|
Show InChI InChI=1S/C36H37ClF3N7O3/c1-20-6-5-13-42-30(20)25-14-22(8-12-27(25)37)29(18-50-34(49)44-24-9-10-24)47-31(48)36(45-33(47)41,19-35(2,3)4)26-11-7-21(15-28(26)38)23-16-43-46(17-23)32(39)40/h5-8,11-17,24,29,32H,9-10,18-19H2,1-4H3,(H2,41,45)(H,44,49)/t29-,36-/m1/s1
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TBA

Assay Description
Inhibitor potency against HIV protease was measured using an enzymatic assay with a fluorogenic readout. To a reaction buffer containing 100 mM ammon...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2J38WSQ
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(HIV-1)		BDBM556544
PNG
(US11352329, COMPD # 17)
Show SMILES CC(C)(C)C[C@@]1(NC(=N)N([C@H](COC(=O)NC2CC2)c2ccc(Cl)c(c2)-c2nccc(=O)[nH]2)C1=O)c1ccc(cc1)-c1cnn(c1)C(F)F |r|
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TBA

Assay Description
Inhibitor potency against HIV protease was measured using an enzymatic assay with a fluorogenic readout. To a reaction buffer containing 100 mM ammon...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2J38WSQ
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(HIV-1)		BDBM460904
PNG
(US10774053, Compound 18 | US11352329, COMPD # 18)
Show SMILES Cn1ncnc1-c1cc(ccc1Cl)[C@@H](COC(=O)NC1CC1)N1C(=N)N[C@@](CC(C)(C)C)(C1=O)c1ccc(cc1)-c1cnn(c1)C(F)F |r|
Show InChI InChI=1S/C33H36ClF2N9O3/c1-32(2,3)17-33(22-8-5-19(6-9-22)21-14-39-44(15-21)29(35)36)28(46)45(30(37)42-33)26(16-48-31(47)41-23-10-11-23)20-7-12-25(34)24(13-20)27-38-18-40-43(27)4/h5-9,12-15,18,23,26,29H,10-11,16-17H2,1-4H3,(H2,37,42)(H,41,47)/t26-,33-/m1/s1
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Assay Description
Inhibitor potency against HIV protease was measured using an enzymatic assay with a fluorogenic readout. To a reaction buffer containing 100 mM ammon...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2J38WSQ
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(HIV-1)		BDBM460910
PNG
(US10774053, Compound 24 | US11352329, COMPD # 24)
Show SMILES CC(C)(C)C[C@@]1(NC(=N)N([C@H](COC(=O)NC2CC2)c2ccc(Cl)c(c2)-c2cc[nH]n2)C1=O)c1ccc(cc1)-c1cnn(c1)C(F)F |r|
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Inhibitor potency against HIV protease was measured using an enzymatic assay with a fluorogenic readout. To a reaction buffer containing 100 mM ammon...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2J38WSQ
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(HIV-1)		BDBM556555
PNG
(US11352329, COMPD # 28)
Show SMILES CC(C)(C)C[C@@]1(NC(=N)N([C@H](COC(=O)NC2CC2)c2ccc(Cl)c(c2)-c2ncn[nH]2)C1=O)c1ccc(cc1)-c1cnccn1 |r|
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Inhibitor potency against HIV protease was measured using an enzymatic assay with a fluorogenic readout. To a reaction buffer containing 100 mM ammon...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2J38WSQ
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(HIV-1)		BDBM556558
PNG
(US11352329, COMPD # 31)
Show SMILES CC(C)(C)C[C@@]1(NC(=N)N([C@H](COC(=O)NC2(C)CC2)c2ccc(Cl)c(c2)-c2ncn[nH]2)C1=O)c1ccc(cc1)C1=CN[N](=C1)C(F)F |r,c:48,t:45|
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Inhibitor potency against HIV protease was measured using an enzymatic assay with a fluorogenic readout. To a reaction buffer containing 100 mM ammon...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2J38WSQ
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(HIV-1)		BDBM460918
PNG
(US10774053, Compound 32 | US11352329, COMPD # 32)
Show SMILES CC(C)(C[C@@]1(NC(=N)N([C@H](COC(=O)NC2(C)CC2)c2ccc(Cl)c(c2)-c2ncn[nH]2)C1=O)c1ccc(cc1)-c1cnn(c1)C(F)F)C(F)(F)F |r|
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Inhibitor potency against HIV protease was measured using an enzymatic assay with a fluorogenic readout. To a reaction buffer containing 100 mM ammon...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2J38WSQ
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(HIV-1)		BDBM460922
PNG
(US10774053, Compound 36 | US11352329, COMPD # 36)
Show SMILES CC(C)(C)C[C@@]1(NC(=N)N([C@H](COC(=O)NC2CC2)c2ccc(Cl)c(c2)-c2cn(cn2)C(F)F)C1=O)c1ccc(cc1)-c1cnn(c1)C(F)F |r|
Show InChI InChI=1S/C34H35ClF4N8O3/c1-33(2,3)17-34(22-7-4-19(5-8-22)21-13-42-46(14-21)30(38)39)28(48)47(31(40)44-34)27(16-50-32(49)43-23-9-10-23)20-6-11-25(35)24(12-20)26-15-45(18-41-26)29(36)37/h4-8,11-15,18,23,27,29-30H,9-10,16-17H2,1-3H3,(H2,40,44)(H,43,49)/t27-,34-/m1/s1
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Inhibitor potency against HIV protease was measured using an enzymatic assay with a fluorogenic readout. To a reaction buffer containing 100 mM ammon...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2J38WSQ
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(HIV-1)		BDBM460924
PNG
(US10774053, Compound 38 | US11352329, COMPD # 38)
Show SMILES CC(C)(C)C[C@@]1(NC(=N)N([C@H](COC(=O)NC2CC2)c2ccc(Cl)c(c2)-c2ncnn2C2CC2)C1=O)c1ccc(cc1)-c1cnn(c1)C(F)F |r|
Show InChI InChI=1S/C35H38ClF2N9O3/c1-34(2,3)18-35(23-7-4-20(5-8-23)22-15-41-45(16-22)31(37)38)30(48)46(32(39)44-35)28(17-50-33(49)43-24-9-10-24)21-6-13-27(36)26(14-21)29-40-19-42-47(29)25-11-12-25/h4-8,13-16,19,24-25,28,31H,9-12,17-18H2,1-3H3,(H2,39,44)(H,43,49)/t28-,35-/m1/s1
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Inhibitor potency against HIV protease was measured using an enzymatic assay with a fluorogenic readout. To a reaction buffer containing 100 mM ammon...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2J38WSQ
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(HIV-1)		BDBM460925
PNG
(US10774053, Compound 39 | US11352329, COMPD # 39)
Show SMILES CC(C)(C)C[C@@]1(NC(=N)N([C@H](COC(=O)NC2CC2)c2ccc(Cl)c(c2)-c2nncs2)C1=O)c1ccc(cc1)-c1cnn(c1)C(F)F |r|
Show InChI InChI=1S/C32H33ClF2N8O3S/c1-31(2,3)16-32(21-7-4-18(5-8-21)20-13-38-42(14-20)28(34)35)27(44)43(29(36)40-32)25(15-46-30(45)39-22-9-10-22)19-6-11-24(33)23(12-19)26-41-37-17-47-26/h4-8,11-14,17,22,25,28H,9-10,15-16H2,1-3H3,(H2,36,40)(H,39,45)/t25-,32-/m1/s1
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Inhibitor potency against HIV protease was measured using an enzymatic assay with a fluorogenic readout. To a reaction buffer containing 100 mM ammon...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2J38WSQ
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(HIV-1)		BDBM460930
PNG
(US10774053, Compound 43 | US11352329, COMPD # 43)
Show SMILES CC(C)(C)C[C@@]1(NC(=N)N([C@H](COC(=O)NC2(C)CC2)c2ccc(Cl)c(c2)-c2ncnn2C2CC2)C1=O)c1ccc(cc1)-c1cnn(c1)C(F)F |r|
Show InChI InChI=1S/C36H40ClF2N9O3/c1-34(2,3)19-36(24-8-5-21(6-9-24)23-16-42-46(17-23)31(38)39)30(49)47(32(40)44-36)28(18-51-33(50)45-35(4)13-14-35)22-7-12-27(37)26(15-22)29-41-20-43-48(29)25-10-11-25/h5-9,12,15-17,20,25,28,31H,10-11,13-14,18-19H2,1-4H3,(H2,40,44)(H,45,50)/t28-,36-/m1/s1
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Inhibitor potency against HIV protease was measured using an enzymatic assay with a fluorogenic readout. To a reaction buffer containing 100 mM ammon...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2J38WSQ
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(HIV-1)		BDBM460932
PNG
(US10774053, Compound 45 | US11352329, COMPD # 45)
Show SMILES CC(C)(C)C[C@@]1(NC(=N)N([C@H](COC(=O)NC(C)(C)C(F)(F)F)c2ccc(Cl)c(c2)-c2ncn[nH]2)C1=O)c1ccc(cc1)-c1cnn(c1)C(F)F |r|
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Inhibitor potency against HIV protease was measured using an enzymatic assay with a fluorogenic readout. To a reaction buffer containing 100 mM ammon...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2J38WSQ
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(HIV-1)		BDBM460936
PNG
(US10774053, Compound 49 | US11352329, COMPD # 49)
Show SMILES CC(C)(C)C[C@@]1(NC(=N)N([C@H](COC(=O)N2CC(F)(F)C2)c2ccc(Cl)c(c2)-c2ccccn2)C1=O)c1ccc(cc1)-c1cnn(c1)C1CC1 |r|
Show InChI InChI=1S/C37H38ClF2N7O3/c1-35(2,3)20-37(26-10-7-23(8-11-26)25-17-43-46(18-25)27-12-13-27)32(48)47(33(41)44-37)31(19-50-34(49)45-21-36(39,40)22-45)24-9-14-29(38)28(16-24)30-6-4-5-15-42-30/h4-11,14-18,27,31H,12-13,19-22H2,1-3H3,(H2,41,44)/t31-,37-/m1/s1
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Inhibitor potency against HIV protease was measured using an enzymatic assay with a fluorogenic readout. To a reaction buffer containing 100 mM ammon...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2J38WSQ
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(HIV-1)		BDBM460965
PNG
(US10774053, Compound 85 | US11352329, COMPD # 85)
Show SMILES CC(C)(C)C[C@@]1(NC(=N)N([C@H](COC(=O)N2CC(C)(C2)C#N)c2ccc(Cl)c(c2)-c2ncn[nH]2)C1=O)c1ccc(cc1)-c1cnn(c1)C(F)F |r|
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Inhibitor potency against HIV protease was measured using an enzymatic assay with a fluorogenic readout. To a reaction buffer containing 100 mM ammon...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2J38WSQ
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(HIV-1)		BDBM461115
PNG
(US10774053, Compound 340 | US11352329, COMPD # 340)
Show SMILES CC(C)(C)C[C@@]1(NC(=N)N([C@H](COC(=O)N[C@H]2CC2(F)F)c2ccc(Cl)c(c2)-n2ncnc2C(F)F)C1=O)c1ccc(-c2cnn(c2)C(F)F)c(F)c1 |r|
Show InChI InChI=1S/C33H31ClF7N9O3/c1-31(2,3)14-32(18-5-6-19(21(35)9-18)17-11-44-48(12-17)28(38)39)27(51)49(29(42)47-32)23(13-53-30(52)46-24-10-33(24,40)41)16-4-7-20(34)22(8-16)50-26(25(36)37)43-15-45-50/h4-9,11-12,15,23-25,28H,10,13-14H2,1-3H3,(H2,42,47)(H,46,52)/t23-,24+,32-/m1/s1
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Inhibitor potency against HIV protease was measured using an enzymatic assay with a fluorogenic readout. To a reaction buffer containing 100 mM ammon...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2J38WSQ
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(HIV-1)		BDBM461052
PNG
(US10774053, Compound 185 | US11352329, COMPD # 185)
Show SMILES CC(C)(C)C[C@@]1(NC(=N)N([C@H](COC(=O)NC(C)(C)C(F)F)c2ccc(Cl)c(c2)-n2ncnc2C(F)F)C1=O)c1ccc(cc1)-c1cnn(c1)C(F)F |r|
Show InChI InChI=1S/C34H36ClF6N9O3/c1-32(2,3)16-34(21-9-6-18(7-10-21)20-13-44-48(14-20)29(40)41)28(51)49(30(42)46-34)24(15-53-31(52)47-33(4,5)27(38)39)19-8-11-22(35)23(12-19)50-26(25(36)37)43-17-45-50/h6-14,17,24-25,27,29H,15-16H2,1-5H3,(H2,42,46)(H,47,52)/t24-,34-/m1/s1
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Inhibitor potency against HIV protease was measured using an enzymatic assay with a fluorogenic readout. To a reaction buffer containing 100 mM ammon...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2J38WSQ
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(HIV-1)		BDBM461114
PNG
(US10774053, Compound 339 | US11352329, COMPD # 339)
Show SMILES CC(C)(C)C[C@@]1(NC(=N)N([C@H](COC(=O)N[C@@H]2CC2(F)F)c2ccc(Cl)c(c2)-n2ncnc2C(F)F)C1=O)c1ccc(-c2cnn(c2)C(F)F)c(F)c1 |r|
Show InChI InChI=1S/C33H31ClF7N9O3/c1-31(2,3)14-32(18-5-6-19(21(35)9-18)17-11-44-48(12-17)28(38)39)27(51)49(29(42)47-32)23(13-53-30(52)46-24-10-33(24,40)41)16-4-7-20(34)22(8-16)50-26(25(36)37)43-15-45-50/h4-9,11-12,15,23-25,28H,10,13-14H2,1-3H3,(H2,42,47)(H,46,52)/t23-,24-,32-/m1/s1
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Inhibitor potency against HIV protease was measured using an enzymatic assay with a fluorogenic readout. To a reaction buffer containing 100 mM ammon...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2J38WSQ
More data for this
Ligand-Target Pair
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