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Compile Data Set for Download or QSAR

Found 5297 hits of ic50 for UniProtKB: P04585   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50614424
PNG
(CHEMBL478728)
Show SMILES CCOC(=O)C(C(c1cccc(c1)[N+]([O-])=O)c1c(O)c2ccccc2oc1=O)C(C)=O
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n/an/a 0.0100n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50037527
PNG
((S)-1-[(2S,4R)-2-Hydroxy-4-((R)-(R)-2-hydroxy-inda...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1[C@H](O)Cc2ccccc12)S(=O)(=O)c1cccc2cccnc12
Show InChI InChI=1S/C39H47N5O6S/c1-39(2,3)42-38(48)32-25-44(51(49,50)34-17-9-14-27-15-10-18-40-35(27)34)20-19-43(32)24-30(45)22-29(21-26-11-5-4-6-12-26)37(47)41-36-31-16-8-7-13-28(31)23-33(36)46/h4-18,29-30,32-33,36,45-46H,19-25H2,1-3H3,(H,41,47)(H,42,48)/t29-,30+,32+,33-,36?/m1/s1
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n/an/a 0.0130n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Evaluated for the inhibition of HIV protease

J Med Chem 37: 3443-51 (1994)


BindingDB Entry DOI: 10.7270/Q24J0D5K
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50283729
PNG
((S)-1-[(2S,4R)-2-Hydroxy-4-((1S,2R)-2-hydroxy-inda...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@@H](O)C[C@@H](Cc1ccncc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)S(=O)(=O)c1cccc2cccnc12
Show InChI InChI=1S/C38H46N6O6S/c1-38(2,3)42-37(48)31-24-44(51(49,50)33-12-6-9-26-10-7-15-40-34(26)33)19-18-43(31)23-29(45)21-28(20-25-13-16-39-17-14-25)36(47)41-35-30-11-5-4-8-27(30)22-32(35)46/h4-17,28-29,31-32,35,45-46H,18-24H2,1-3H3,(H,41,47)(H,42,48)/t28-,29+,31+,32-,35+/m1/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of Human Immunodeficiency virus-1 protease

Bioorg Med Chem Lett 4: 2769-2774 (1994)


Article DOI: 10.1016/S0960-894X(01)80592-8
BindingDB Entry DOI: 10.7270/Q25B02F8
More data for this
Ligand-Target Pair
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 |r|
Show InChI InChI=1S/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-/m0/s1
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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)


BindingDB Entry DOI: 10.7270/Q2PV6J44
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50600465
PNG
(CHEMBL5176682)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(O)cc(O)c1)S(=O)(=O)c1ccc(F)cc1 |r|
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n/an/a 0.0210n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2022.116760
BindingDB Entry DOI: 10.7270/Q29S1W3T
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50562071
PNG
(CHEMBL319408)
Show SMILES [H][C@@]1(CCOC1)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
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TBA

Assay Description
Inhibition of HIV1 protease

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00530
BindingDB Entry DOI: 10.7270/Q2W95DW9
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50127974
PNG
((R)-3-[(2S,4R)-2-Hydroxy-4-((3S,4S)-3-hydroxy-chro...)
Show SMILES Cc1cccc(Cl)c1CNC(=O)[C@H]1N(CSC1(C)C)C(=O)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)COc2ccccc12
Show InChI InChI=1S/C35H40ClN3O6S/c1-21-10-9-14-26(36)25(21)18-37-33(43)31-35(2,3)46-20-39(31)34(44)27(40)17-23(16-22-11-5-4-6-12-22)32(42)38-30-24-13-7-8-15-29(24)45-19-28(30)41/h4-15,23,27-28,30-31,40-41H,16-20H2,1-3H3,(H,37,43)(H,38,42)/t23-,27+,28-,30+,31-/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV protease

Bioorg Med Chem Lett 13: 1821-4 (2003)


BindingDB Entry DOI: 10.7270/Q27S7N41
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50127969
PNG
((R)-3-[(2R,4R)-2-Hydroxy-4-((3S,4S)-3-hydroxy-chro...)
Show SMILES Cc1cccc(C)c1CNC(=O)[C@H]1N(CSC1(C)C)C(=O)[C@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)COc2ccccc12
Show InChI InChI=1S/C36H43N3O6S/c1-22-11-10-12-23(2)27(22)19-37-34(43)32-36(3,4)46-21-39(32)35(44)28(40)18-25(17-24-13-6-5-7-14-24)33(42)38-31-26-15-8-9-16-30(26)45-20-29(31)41/h5-16,25,28-29,31-32,40-41H,17-21H2,1-4H3,(H,37,43)(H,38,42)/t25-,28-,29-,31+,32-/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV protease

Bioorg Med Chem Lett 13: 1821-4 (2003)


BindingDB Entry DOI: 10.7270/Q27S7N41
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 |r|
Show InChI InChI=1S/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-/m0/s1
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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)


BindingDB Entry DOI: 10.7270/Q2PV6J44
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50283732
PNG
((S)-1-[(2S,4R)-2-Hydroxy-4-((1S,2R)-2-hydroxy-inda...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@@H](O)C[C@@H](Cc1cccnc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)S(=O)(=O)c1cccc2cccnc12
Show InChI InChI=1S/C38H46N6O6S/c1-38(2,3)42-37(48)31-24-44(51(49,50)33-14-6-11-26-12-8-16-40-34(26)33)18-17-43(31)23-29(45)20-28(19-25-9-7-15-39-22-25)36(47)41-35-30-13-5-4-10-27(30)21-32(35)46/h4-16,22,28-29,31-32,35,45-46H,17-21,23-24H2,1-3H3,(H,41,47)(H,42,48)/t28-,29+,31+,32-,35+/m1/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of Human Immunodeficiency virus-1 protease

Bioorg Med Chem Lett 4: 2769-2774 (1994)


Article DOI: 10.1016/S0960-894X(01)80592-8
BindingDB Entry DOI: 10.7270/Q25B02F8
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50453057
PNG
(CHEMBL3085527)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](C\C=C\c1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1nc2ccccc2[nH]1
Show InChI InChI=1S/C40H51N5O5/c1-6-27(2)36(38(48)41-26-35-42-31-22-13-14-23-32(31)43-35)45-37(47)30(21-15-20-28-16-9-7-10-17-28)25-34(46)33(24-29-18-11-8-12-19-29)44-39(49)50-40(3,4)5/h7-20,22-23,27,30,33-34,36,46H,6,21,24-26H2,1-5H3,(H,41,48)(H,42,43)(H,44,49)(H,45,47)/b20-15+/t27-,30+,33-,34-,36-/m0/s1
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n/an/a 0.0300n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested for its affinity against HIV-1 protease

J Med Chem 34: 2305-14 (1991)


BindingDB Entry DOI: 10.7270/Q2862H21
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM383
PNG
((3S)-oxolan-3-yl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-...)
Show SMILES O[C@@H](C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1 |r|
Show InChI InChI=1S/C33H38N2O6/c36-29(28(18-23-11-5-2-6-12-23)34-33(39)41-26-15-16-40-21-26)20-25(17-22-9-3-1-4-10-22)32(38)35-31-27-14-8-7-13-24(27)19-30(31)37/h1-14,25-26,28-31,36-37H,15-21H2,(H,34,39)(H,35,38)/t25-,26+,28+,29+,30-,31+/m1/s1
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University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease

J Med Chem 40: 2440-4 (1997)


Article DOI: 10.1021/jm970195u
BindingDB Entry DOI: 10.7270/Q2WD417W
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50283726
PNG
((S)-4-(4-Bromo-thiophen-2-ylmethyl)-1-[(2S,4R)-2-h...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cc(Br)cs2)CCN1C[C@@H](O)C[C@@H](Cc1cccnc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C34H44BrN5O4S/c1-34(2,3)38-33(44)29-20-39(19-27-16-25(35)21-45-27)11-12-40(29)18-26(41)14-24(13-22-7-6-10-36-17-22)32(43)37-31-28-9-5-4-8-23(28)15-30(31)42/h4-10,16-17,21,24,26,29-31,41-42H,11-15,18-20H2,1-3H3,(H,37,43)(H,38,44)/t24-,26+,29+,30-,31+/m1/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of Human Immunodeficiency virus-1 protease

Bioorg Med Chem Lett 4: 2769-2774 (1994)


Article DOI: 10.1016/S0960-894X(01)80592-8
BindingDB Entry DOI: 10.7270/Q25B02F8
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50127970
PNG
(3-[(1R,4S)-2-Hydroxy-4-((1S,2R)-2-hydroxy-indan-1-...)
Show SMILES Cc1cccc(C)c1CNC(=O)[C@H]1N(CSC1(C)C)C(=O)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C36H43N3O5S/c1-22-11-10-12-23(2)28(22)20-37-34(43)32-36(3,4)45-21-39(32)35(44)30(41)19-26(17-24-13-6-5-7-14-24)33(42)38-31-27-16-9-8-15-25(27)18-29(31)40/h5-16,26,29-32,40-41H,17-21H2,1-4H3,(H,37,43)(H,38,42)/t26-,29-,30+,31+,32-/m1/s1
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n/an/a 0.0400n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HIV protease of HIV V-18C mutant strain

Bioorg Med Chem Lett 13: 1821-4 (2003)


BindingDB Entry DOI: 10.7270/Q27S7N41
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50285450
PNG
(CHEMBL300140 | [(1S,2R)-1-Benzyl-3-((S)-4-[2,2']bi...)
Show SMILES CC(C)[C@@H]1[C@@H](CCS1(=O)=O)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCN(Cc2ccc(s2)-c2cccs2)C[C@H]1C(=O)NC(C)(C)C
Show InChI InChI=1S/C36H50N4O6S3/c1-24(2)33-30(15-19-49(33,44)45)46-35(43)37-27(20-25-10-7-6-8-11-25)29(41)23-40-17-16-39(22-28(40)34(42)38-36(3,4)5)21-26-13-14-32(48-26)31-12-9-18-47-31/h6-14,18,24,27-30,33,41H,15-17,19-23H2,1-5H3,(H,37,43)(H,38,42)/t27-,28-,29+,30+,33+/m0/s1
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n/an/a 0.0400n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 Protease

Bioorg Med Chem Lett 5: 185-190 (1995)


Article DOI: 10.1016/0960-894X(95)00005-E
BindingDB Entry DOI: 10.7270/Q2JS9QCJ
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50127976
PNG
((R)-3-[(2S,4R)-2-Hydroxy-4-((3S,4S)-3-hydroxy-chro...)
Show SMILES CC1(C)SCN([C@@H]1C(=O)NCc1c(Cl)cccc1Cl)C(=O)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)COc2ccccc12
Show InChI InChI=1S/C34H37Cl2N3O6S/c1-34(2)30(32(43)37-17-23-24(35)12-8-13-25(23)36)39(19-46-34)33(44)26(40)16-21(15-20-9-4-3-5-10-20)31(42)38-29-22-11-6-7-14-28(22)45-18-27(29)41/h3-14,21,26-27,29-30,40-41H,15-19H2,1-2H3,(H,37,43)(H,38,42)/t21-,26+,27-,29+,30-/m1/s1
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n/an/a 0.0400n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HIV protease of HIV K-60C mutant strain

Bioorg Med Chem Lett 13: 1821-4 (2003)


BindingDB Entry DOI: 10.7270/Q27S7N41
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM9291
PNG
((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc2ccccc2n1)[C@H]1CCOC1 |r|
Show InChI InChI=1S/C40H53N5O5/c1-40(2,3)44-38(48)34-22-28-14-7-8-15-29(28)23-45(34)24-35(46)33(21-26-11-5-4-6-12-26)42-39(49)36(30-19-20-50-25-30)43-37(47)32-18-17-27-13-9-10-16-31(27)41-32/h4-6,9-13,16-18,28-30,33-36,46H,7-8,14-15,19-25H2,1-3H3,(H,42,49)(H,43,47)(H,44,48)/t28-,29+,30-,33-,34-,35+,36-/m0/s1
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n/an/a 0.0500n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease was determined in vitro

J Med Chem 38: 305-17 (1995)

Checked by Author
BindingDB Entry DOI: 10.7270/Q23T9G8M
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50283723
PNG
((S)-1-[(2S,4R)-2-Hydroxy-4-((1S,2R)-2-hydroxy-inda...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cc3sccc3s2)CCN1C[C@@H](O)C[C@@H](Cc1ccncc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C36H45N5O4S2/c1-36(2,3)39-35(45)29-22-40(21-27-19-32-31(47-27)10-15-46-32)13-14-41(29)20-26(42)17-25(16-23-8-11-37-12-9-23)34(44)38-33-28-7-5-4-6-24(28)18-30(33)43/h4-12,15,19,25-26,29-30,33,42-43H,13-14,16-18,20-22H2,1-3H3,(H,38,44)(H,39,45)/t25-,26+,29+,30-,33+/m1/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of Human Immunodeficiency virus-1 protease

Bioorg Med Chem Lett 4: 2769-2774 (1994)


Article DOI: 10.1016/S0960-894X(01)80592-8
BindingDB Entry DOI: 10.7270/Q25B02F8
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM9291
PNG
((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc2ccccc2n1)[C@H]1CCOC1 |r|
Show InChI InChI=1S/C40H53N5O5/c1-40(2,3)44-38(48)34-22-28-14-7-8-15-29(28)23-45(34)24-35(46)33(21-26-11-5-4-6-12-26)42-39(49)36(30-19-20-50-25-30)43-37(47)32-18-17-27-13-9-10-16-31(27)41-32/h4-6,9-13,16-18,28-30,33-36,46H,7-8,14-15,19-25H2,1-3H3,(H,42,49)(H,43,47)(H,44,48)/t28-,29+,30-,33-,34-,35+,36-/m0/s1
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Universidad de Alcal£

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease.

J Med Chem 41: 836-52 (1998)


Article DOI: 10.1021/jm970535b
BindingDB Entry DOI: 10.7270/Q21R6RTN
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM1277
PNG
(L-682, 679 analog 36 | tert-butyl N-[(2S,3S,5R)-5-...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1)C(=O)NCC(O)CO |r|
Show InChI InChI=1S/C32H47N3O7/c1-21(2)28(30(40)33-19-25(37)20-36)35-29(39)24(16-22-12-8-6-9-13-22)18-27(38)26(17-23-14-10-7-11-15-23)34-31(41)42-32(3,4)5/h6-15,21,24-28,36-38H,16-20H2,1-5H3,(H,33,40)(H,34,41)(H,35,39)/t24-,25?,26+,27+,28+/m1/s1
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n/an/a 0.0500n/an/an/an/a5.530



Merck Sharp and Dohme Research Laboratories



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...

J Med Chem 34: 2852-7 (1991)


Article DOI: 10.1021/jm00113a025
BindingDB Entry DOI: 10.7270/Q2M906TJ
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50127977
PNG
((R)-3-[(2S,4R)-2-Hydroxy-4-((3S,4S)-3-hydroxy-chro...)
Show SMILES Cc1nsc(C)c1CNC(=O)[C@H]1N(CSC1(C)C)C(=O)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)COc2ccccc12
Show InChI InChI=1S/C33H40N4O6S2/c1-19-24(20(2)45-36-19)16-34-31(41)29-33(3,4)44-18-37(29)32(42)25(38)15-22(14-21-10-6-5-7-11-21)30(40)35-28-23-12-8-9-13-27(23)43-17-26(28)39/h5-13,22,25-26,28-29,38-39H,14-18H2,1-4H3,(H,34,41)(H,35,40)/t22-,25+,26-,28+,29-/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV protease

Bioorg Med Chem Lett 13: 1821-4 (2003)


BindingDB Entry DOI: 10.7270/Q27S7N41
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50550778
PNG
(CHEMBL4741886)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NCc1cc(=O)oc2cc(O)ccc12 |r|
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n/an/a 0.0530n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant HIV1 protease measured assessed as hydrolysis of fluorogenic substrate by FRET assay

Citation and Details

Article DOI: 10.1016/j.ejmech.2019.111900
BindingDB Entry DOI: 10.7270/Q2D79G2V
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50562070
PNG
(CHEMBL17612)
Show SMILES [H][C@](NC(=O)c1ccc2ccccc2n1)(C1CCOC1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(=O)NC(C)(C)C
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n/an/a 0.0540n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of HIV1 protease using H-Val-Ser-Gln-Am-(L-b-naphthyl-alanine)-Pro-Ile-Val-OH as substrate by HPLC method

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00530
BindingDB Entry DOI: 10.7270/Q2W95DW9
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM383
PNG
((3S)-oxolan-3-yl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-...)
Show SMILES O[C@@H](C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1 |r|
Show InChI InChI=1S/C33H38N2O6/c36-29(28(18-23-11-5-2-6-12-23)34-33(39)41-26-15-16-40-21-26)20-25(17-22-9-3-1-4-10-22)32(38)35-31-27-14-8-7-13-24(27)19-30(31)37/h1-14,25-26,28-31,36-37H,15-21H2,(H,34,39)(H,35,38)/t25-,26+,28+,29+,30-,31+/m1/s1
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TBA

Curated by ChEMBL


Assay Description
Compound was tested for inhibitory activity against Human immunodeficiency virus (HIV-1) protease

Bioorg Med Chem Lett 4: 499-504 (1994)


Article DOI: 10.1016/0960-894X(94)80025-1
BindingDB Entry DOI: 10.7270/Q2GM8777
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM383
PNG
((3S)-oxolan-3-yl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-...)
Show SMILES O[C@@H](C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1 |r|
Show InChI InChI=1S/C33H38N2O6/c36-29(28(18-23-11-5-2-6-12-23)34-33(39)41-26-15-16-40-21-26)20-25(17-22-9-3-1-4-10-22)32(38)35-31-27-14-8-7-13-24(27)19-30(31)37/h1-14,25-26,28-31,36-37H,15-21H2,(H,34,39)(H,35,38)/t25-,26+,28+,29+,30-,31+/m1/s1
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n/an/a 0.0600n/an/an/an/an/an/a



Universidad de Alcal£

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease.

J Med Chem 41: 836-52 (1998)


Article DOI: 10.1021/jm970535b
BindingDB Entry DOI: 10.7270/Q21R6RTN
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50422338
PNG
(CHEMBL136146)
Show SMILES O[C@@H](C[C@@H](Cc1ccccc1)C(=O)NC1[C@@H](O)Cc2ccccc12)[C@H](Cc1ccccc1)NC(=O)OC1CCOC1
Show InChI InChI=1S/C33H38N2O6/c36-29(28(18-23-11-5-2-6-12-23)34-33(39)41-26-15-16-40-21-26)20-25(17-22-9-3-1-4-10-22)32(38)35-31-27-14-8-7-13-24(27)19-30(31)37/h1-14,25-26,28-31,36-37H,15-21H2,(H,34,39)(H,35,38)/t25-,26?,28+,29+,30+,31?/m1/s1
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University of Missouri-St. Louis

Curated by ChEMBL


Assay Description
Inhibition of human immunodeficiency virus type 1 (HIV-1) protease enzyme.

J Med Chem 43: 4446-51 (2000)


BindingDB Entry DOI: 10.7270/Q2S75HMB
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM383
PNG
((3S)-oxolan-3-yl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-...)
Show SMILES O[C@@H](C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1 |r|
Show InChI InChI=1S/C33H38N2O6/c36-29(28(18-23-11-5-2-6-12-23)34-33(39)41-26-15-16-40-21-26)20-25(17-22-9-3-1-4-10-22)32(38)35-31-27-14-8-7-13-24(27)19-30(31)37/h1-14,25-26,28-31,36-37H,15-21H2,(H,34,39)(H,35,38)/t25-,26+,28+,29+,30-,31+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease was determined in vitro

J Med Chem 38: 305-17 (1995)

Checked by Author
BindingDB Entry DOI: 10.7270/Q23T9G8M
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50037530
PNG
((S)-4-(4-Bromo-2-mercapto-benzyl)-1-[(2S,4R)-2-hyd...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2ccc(Br)cc2S)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C37H47BrN4O4S/c1-37(2,3)40-36(46)31-23-41(21-26-13-14-28(38)20-33(26)47)15-16-42(31)22-29(43)18-27(17-24-9-5-4-6-10-24)35(45)39-34-30-12-8-7-11-25(30)19-32(34)44/h4-14,20,27,29,31-32,34,43-44,47H,15-19,21-23H2,1-3H3,(H,39,45)(H,40,46)/t27-,29+,31+,32-,34?/m1/s1
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n/an/a 0.0600n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Evaluated for the inhibition of HIV protease

J Med Chem 37: 3443-51 (1994)


BindingDB Entry DOI: 10.7270/Q24J0D5K
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50283722
PNG
((S)-1-[(2S,4R)-2-Hydroxy-4-((1S,2R)-2-hydroxy-inda...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cc3ccsc3s2)CCN1C[C@@H](O)C[C@@H](Cc1ccncc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C36H45N5O4S2/c1-36(2,3)39-34(45)30-22-40(21-28-18-25-10-15-46-35(25)47-28)13-14-41(30)20-27(42)17-26(16-23-8-11-37-12-9-23)33(44)38-32-29-7-5-4-6-24(29)19-31(32)43/h4-12,15,18,26-27,30-32,42-43H,13-14,16-17,19-22H2,1-3H3,(H,38,44)(H,39,45)/t26-,27+,30+,31-,32+/m1/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of Human Immunodeficiency virus-1 protease

Bioorg Med Chem Lett 4: 2769-2774 (1994)


Article DOI: 10.1016/S0960-894X(01)80592-8
BindingDB Entry DOI: 10.7270/Q25B02F8
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50127970
PNG
(3-[(1R,4S)-2-Hydroxy-4-((1S,2R)-2-hydroxy-indan-1-...)
Show SMILES Cc1cccc(C)c1CNC(=O)[C@H]1N(CSC1(C)C)C(=O)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C36H43N3O5S/c1-22-11-10-12-23(2)28(22)20-37-34(43)32-36(3,4)45-21-39(32)35(44)30(41)19-26(17-24-13-6-5-7-14-24)33(42)38-31-27-16-9-8-15-25(27)18-29(31)40/h5-16,26,29-32,40-41H,17-21H2,1-4H3,(H,37,43)(H,38,42)/t26-,29-,30+,31+,32-/m1/s1
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n/an/a 0.0620n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HIV protease of HIV K-60C mutant strain

Bioorg Med Chem Lett 13: 1821-4 (2003)


BindingDB Entry DOI: 10.7270/Q27S7N41
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50127970
PNG
(3-[(1R,4S)-2-Hydroxy-4-((1S,2R)-2-hydroxy-indan-1-...)
Show SMILES Cc1cccc(C)c1CNC(=O)[C@H]1N(CSC1(C)C)C(=O)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C36H43N3O5S/c1-22-11-10-12-23(2)28(22)20-37-34(43)32-36(3,4)45-21-39(32)35(44)30(41)19-26(17-24-13-6-5-7-14-24)33(42)38-31-27-16-9-8-15-25(27)18-29(31)40/h5-16,26,29-32,40-41H,17-21H2,1-4H3,(H,37,43)(H,38,42)/t26-,29-,30+,31+,32-/m1/s1
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n/an/a 0.0620n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV protease

Bioorg Med Chem Lett 13: 1821-4 (2003)


BindingDB Entry DOI: 10.7270/Q27S7N41
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50600447
PNG
(CHEMBL5174561)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(O)cc(O)c1)S(=O)(=O)c1ccc(cc1)[N+]([O-])=O |r|
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n/an/a 0.0650n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2022.116760
BindingDB Entry DOI: 10.7270/Q29S1W3T
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM9141
PNG
((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(3S,4S)-3-h...)
Show SMILES CC(C)(N1CCN(C[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H]2[C@H](O)COc3ccccc23)[C@@H](C1)C(=O)NCC(F)(F)F)c1cc2cnccc2o1 |r|
Show InChI InChI=1S/C38H44F3N5O6/c1-37(2,33-18-26-19-42-13-12-31(26)52-33)46-15-14-45(29(21-46)36(50)43-23-38(39,40)41)20-27(47)17-25(16-24-8-4-3-5-9-24)35(49)44-34-28-10-6-7-11-32(28)51-22-30(34)48/h3-13,18-19,25,27,29-30,34,47-48H,14-17,20-23H2,1-2H3,(H,43,50)(H,44,49)/t25-,27+,29+,30-,34+/m1/s1
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n/an/a 0.0700n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against wild-type HIV-1 protease

Bioorg Med Chem Lett 12: 2423-6 (2002)


BindingDB Entry DOI: 10.7270/Q2K35T0R
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50127968
PNG
((R)-3-[(2S,4R)-2-Hydroxy-4-((3S,4S)-3-hydroxy-chro...)
Show SMILES Cc1ccccc1CNC(=O)[C@H]1N(CSC1(C)C)C(=O)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)COc2ccccc12
Show InChI InChI=1S/C35H41N3O6S/c1-22-11-7-8-14-24(22)19-36-33(42)31-35(2,3)45-21-38(31)34(43)27(39)18-25(17-23-12-5-4-6-13-23)32(41)37-30-26-15-9-10-16-29(26)44-20-28(30)40/h4-16,25,27-28,30-31,39-40H,17-21H2,1-3H3,(H,36,42)(H,37,41)/t25-,27+,28-,30+,31-/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV protease

Bioorg Med Chem Lett 13: 1821-4 (2003)


BindingDB Entry DOI: 10.7270/Q27S7N41
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50127972
PNG
((R)-3-[(2S,4R)-2-Hydroxy-4-((3S,4S)-3-hydroxy-chro...)
Show SMILES Cc1noc(C)c1CNC(=O)[C@H]1N(CSC1(C)C)C(=O)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)COc2ccccc12
Show InChI InChI=1S/C33H40N4O7S/c1-19-24(20(2)44-36-19)16-34-31(41)29-33(3,4)45-18-37(29)32(42)25(38)15-22(14-21-10-6-5-7-11-21)30(40)35-28-23-12-8-9-13-27(23)43-17-26(28)39/h5-13,22,25-26,28-29,38-39H,14-18H2,1-4H3,(H,34,41)(H,35,40)/t22-,25+,26-,28+,29-/m1/s1
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n/an/a 0.0700n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HIV protease of HIV V-18C mutant strain

Bioorg Med Chem Lett 13: 1821-4 (2003)


BindingDB Entry DOI: 10.7270/Q27S7N41
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50116913
PNG
((S)-4-(1-Furo[3,2-c]pyridin-2-yl-1-methyl-ethyl)-1...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)COc2ccccc12)C(C)(C)c1cc2cnccc2o1
Show InChI InChI=1S/C40H51N5O6/c1-39(2,3)43-38(49)31-24-45(40(4,5)35-21-28-22-41-16-15-33(28)51-35)18-17-44(31)23-29(46)20-27(19-26-11-7-6-8-12-26)37(48)42-36-30-13-9-10-14-34(30)50-25-32(36)47/h6-16,21-22,27,29,31-32,36,46-47H,17-20,23-25H2,1-5H3,(H,42,48)(H,43,49)/t27-,29+,31+,32-,36+/m1/s1
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n/an/a 0.0750n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration required to inhibit cleavage of a substrate by the wild-type HIV-1 protease enzyme

Bioorg Med Chem Lett 12: 2419-22 (2002)


BindingDB Entry DOI: 10.7270/Q2PV6JQR
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50600463
PNG
(CHEMBL5200970)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(O)c(O)c1)S(=O)(=O)c1ccc(F)cc1 |r|
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TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2022.116760
BindingDB Entry DOI: 10.7270/Q29S1W3T
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50600454
PNG
(CHEMBL5204718)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(O)c(O)c1)S(=O)(=O)c1ccc(cc1)C(F)(F)F |r|
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TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2022.116760
BindingDB Entry DOI: 10.7270/Q29S1W3T
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50600456
PNG
(CHEMBL5193294)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(O)cc(O)c1)S(=O)(=O)c1ccc(cc1)C(F)(F)F |r|
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TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2022.116760
BindingDB Entry DOI: 10.7270/Q29S1W3T
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50127974
PNG
((R)-3-[(2S,4R)-2-Hydroxy-4-((3S,4S)-3-hydroxy-chro...)
Show SMILES Cc1cccc(Cl)c1CNC(=O)[C@H]1N(CSC1(C)C)C(=O)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)COc2ccccc12
Show InChI InChI=1S/C35H40ClN3O6S/c1-21-10-9-14-26(36)25(21)18-37-33(43)31-35(2,3)46-20-39(31)34(44)27(40)17-23(16-22-11-5-4-6-12-22)32(42)38-30-24-13-7-8-15-29(24)45-19-28(30)41/h4-15,23,27-28,30-31,40-41H,16-20H2,1-3H3,(H,37,43)(H,38,42)/t23-,27+,28-,30+,31-/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HIV protease of HIV V-18C mutant strain

Bioorg Med Chem Lett 13: 1821-4 (2003)


BindingDB Entry DOI: 10.7270/Q27S7N41
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50127969
PNG
((R)-3-[(2R,4R)-2-Hydroxy-4-((3S,4S)-3-hydroxy-chro...)
Show SMILES Cc1cccc(C)c1CNC(=O)[C@H]1N(CSC1(C)C)C(=O)[C@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)COc2ccccc12
Show InChI InChI=1S/C36H43N3O6S/c1-22-11-10-12-23(2)27(22)19-37-34(43)32-36(3,4)46-21-39(32)35(44)28(40)18-25(17-24-13-6-5-7-14-24)33(42)38-31-26-15-8-9-16-30(26)45-20-29(31)41/h5-16,25,28-29,31-32,40-41H,17-21H2,1-4H3,(H,37,43)(H,38,42)/t25-,28-,29-,31+,32-/m1/s1
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n/an/a 0.0800n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HIV protease of HIV V-18C mutant strain

Bioorg Med Chem Lett 13: 1821-4 (2003)


BindingDB Entry DOI: 10.7270/Q27S7N41
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50116913
PNG
((S)-4-(1-Furo[3,2-c]pyridin-2-yl-1-methyl-ethyl)-1...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)COc2ccccc12)C(C)(C)c1cc2cnccc2o1
Show InChI InChI=1S/C40H51N5O6/c1-39(2,3)43-38(49)31-24-45(40(4,5)35-21-28-22-41-16-15-33(28)51-35)18-17-44(31)23-29(46)20-27(19-26-11-7-6-8-12-26)37(48)42-36-30-13-9-10-14-34(30)50-25-32(36)47/h6-16,21-22,27,29,31-32,36,46-47H,17-20,23-25H2,1-5H3,(H,42,48)(H,43,49)/t27-,29+,31+,32-,36+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against wild-type HIV-1 protease

Bioorg Med Chem Lett 12: 2423-6 (2002)


BindingDB Entry DOI: 10.7270/Q2K35T0R
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50572548
PNG
(CHEMBL4865743)
Show SMILES COc1ccc(cn1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CCc1ccc(O)c(O)c1 |r|
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TBA

Assay Description
Inhibition of wild type HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrat...

Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113498
BindingDB Entry DOI: 10.7270/Q2XW4PMT
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50604234
PNG
(CHEMBL5179241)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1COCCN1)S(=O)(=O)c1ccc(O)cc1 |r|
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n/an/a 0.0900n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114251
BindingDB Entry DOI: 10.7270/Q2222ZWX
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 |r|
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n/an/a 0.0900n/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...)		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 |r|
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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)


BindingDB Entry DOI: 10.7270/Q2Q52NDV
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50283733
PNG
((S)-1-[(2S,4R)-2-Hydroxy-4-((1S,2R)-2-hydroxy-inda...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cc3sccc3s2)CCN1C[C@@H](O)C[C@@H](Cc1cccnc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C36H45N5O4S2/c1-36(2,3)39-35(45)29-22-40(21-27-18-32-31(47-27)10-14-46-32)12-13-41(29)20-26(42)16-25(15-23-7-6-11-37-19-23)34(44)38-33-28-9-5-4-8-24(28)17-30(33)43/h4-11,14,18-19,25-26,29-30,33,42-43H,12-13,15-17,20-22H2,1-3H3,(H,38,44)(H,39,45)/t25-,26+,29+,30-,33+/m1/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of Human Immunodeficiency virus-1 protease

Bioorg Med Chem Lett 4: 2769-2774 (1994)


Article DOI: 10.1016/S0960-894X(01)80592-8
BindingDB Entry DOI: 10.7270/Q25B02F8
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM842
PNG
(Benzocycloalkyl Amines deriv. 12 | CHEMBL419923 | ...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)[C@H](O)c2ccccc12 |r|
Show InChI InChI=1S/C33H40N2O6/c1-33(2,3)41-32(40)34-26(19-22-14-8-5-9-15-22)27(36)20-23(18-21-12-6-4-7-13-21)31(39)35-28-24-16-10-11-17-25(24)29(37)30(28)38/h4-17,23,26-30,36-38H,18-20H2,1-3H3,(H,34,40)(H,35,39)/t23-,26+,27+,28+,29-,30+/m1/s1
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n/an/a 0.100n/an/an/an/an/an/a



Universidad de Alcal£

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease.

J Med Chem 41: 836-52 (1998)


Article DOI: 10.1021/jm970535b
BindingDB Entry DOI: 10.7270/Q21R6RTN
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50422319
PNG
(CHEMBL138828)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1[C@@H](O)C(O)c2ccccc12
Show InChI InChI=1S/C33H40N2O6/c1-33(2,3)41-32(40)34-26(19-22-14-8-5-9-15-22)27(36)20-23(18-21-12-6-4-7-13-21)31(39)35-28-24-16-10-11-17-25(24)29(37)30(28)38/h4-17,23,26-30,36-38H,18-20H2,1-3H3,(H,34,40)(H,35,39)/t23-,26+,27+,28?,29?,30-/m1/s1
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University of Missouri-St. Louis

Curated by ChEMBL


Assay Description
Inhibition of human immunodeficiency virus type 1 (HIV-1) protease enzyme.

J Med Chem 43: 4446-51 (2000)


BindingDB Entry DOI: 10.7270/Q2S75HMB
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50118961
PNG
((R)-1-[(3R,5R)-2-Hydroxy-4-((R)-2-hydroxy-indan-1-...)
Show SMILES CC(C)(C)NC(=O)[C@H]1CN(CCN1C[C@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1[C@H](O)Cc2ccccc12)S(=O)(=O)c1cccs1
Show InChI InChI=1S/C34H44N4O6S2/c1-34(2,3)36-33(42)28-22-38(46(43,44)30-14-9-17-45-30)16-15-37(28)21-26(39)19-25(18-23-10-5-4-6-11-23)32(41)35-31-27-13-8-7-12-24(27)20-29(31)40/h4-14,17,25-26,28-29,31,39-40H,15-16,18-22H2,1-3H3,(H,35,41)(H,36,42)/t25-,26-,28-,29-,31?/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Ability to prevent cleavage of acompound by the HIV protease wild-type enzyme

Bioorg Med Chem Lett 12: 2855-8 (2002)


BindingDB Entry DOI: 10.7270/Q2TB167H
More data for this
Ligand-Target Pair
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