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Compile Data Set for Download or QSAR

Found 6336 hits Enz. Inhib. hit(s) with Target = 'Protease'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM8125
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1
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0.000200n/an/an/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV1 protease by FRET assay


J Med Chem 55: 6328-41 (2012)


Article DOI: 10.1021/jm300238h
BindingDB Entry DOI: 10.7270/Q28G8PKV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 protease


(Human immunodeficiency virus)
BDBM12877
PNG
((5S)-3-(3-Acetylphenyl)-N-[(1S,2R)-1-benzyl-2-hydr...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1cccc(c1)C(C)=O
Show InChI InChI=1S/C33H39N3O8S/c1-22(2)19-35(45(41,42)28-15-13-27(43-4)14-16-28)20-30(38)29(17-24-9-6-5-7-10-24)34-32(39)31-21-36(33(40)44-31)26-12-8-11-25(18-26)23(3)37/h5-16,18,22,29-31,38H,17,19-21H2,1-4H3,(H,34,39)/t29-,30+,31-/m0/s1
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0.000794n/an/an/an/an/an/an/an/a



UMBI

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease Q7K mutant by FRET method


J Med Chem 52: 737-54 (2009)


Article DOI: 10.1021/jm8009525
BindingDB Entry DOI: 10.7270/Q2PN98FX
More data for this
Ligand-Target Pair
HIV-1 protease


(Human immunodeficiency virus)
BDBM12877
PNG
((5S)-3-(3-Acetylphenyl)-N-[(1S,2R)-1-benzyl-2-hydr...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1cccc(c1)C(C)=O
Show InChI InChI=1S/C33H39N3O8S/c1-22(2)19-35(45(41,42)28-15-13-27(43-4)14-16-28)20-30(38)29(17-24-9-6-5-7-10-24)34-32(39)31-21-36(33(40)44-31)26-12-8-11-25(18-26)23(3)37/h5-16,18,22,29-31,38H,17,19-21H2,1-4H3,(H,34,39)/t29-,30+,31-/m0/s1
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0.000800n/an/an/an/an/an/an/an/a



UMBI

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease Q7K mutant by FRET method


J Med Chem 52: 737-54 (2009)


Article DOI: 10.1021/jm8009525
BindingDB Entry DOI: 10.7270/Q2PN98FX
More data for this
Ligand-Target Pair
HIV-1 protease


(Human immunodeficiency virus)
BDBM8125
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1
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<0.00100n/an/an/an/an/an/an/an/a



Academy of Sciences of the Czech Republic

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant protease L10F/L19I/K20R/L33F/E35D/M36I/R41K/F53L/I54V/L63P/H69K/A71V/T74P/I84V/L89M/L90M/I93L mutant expressed in Esch...


J Med Chem 51: 4839-43 (2008)


Article DOI: 10.1021/jm8002334
BindingDB Entry DOI: 10.7270/Q24B344W
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 protease


(Human immunodeficiency virus)
BDBM8125
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1
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0.00100n/an/an/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease I50V, A71V mutant by FRET assay


J Med Chem 55: 6328-41 (2012)


Article DOI: 10.1021/jm300238h
BindingDB Entry DOI: 10.7270/Q28G8PKV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50485746
PNG
(CHEMBL2165886)
Show SMILES CCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCCNC(=O)C(Cl)Cl)S(=O)(=O)c1ccc2ncsc2c1
Show InChI InChI=1S/C27H34Cl2N4O6S2/c1-2-3-7-13-33(41(37,38)20-10-11-21-24(16-20)40-18-31-21)17-23(34)22(15-19-8-5-4-6-9-19)32-27(36)39-14-12-30-26(35)25(28)29/h4-6,8-11,16,18,22-23,25,34H,2-3,7,12-15,17H2,1H3,(H,30,35)(H,32,36)/t22-,23+/m0/s1
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0.00100n/an/an/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV1 protease by FRET assay


J Med Chem 55: 6328-41 (2012)


Article DOI: 10.1021/jm300238h
BindingDB Entry DOI: 10.7270/Q28G8PKV
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50469417
PNG
(CHEMBL4293023)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1C[C@@H]2NC(=O)O[C@@H]2C1
Show InChI InChI=1S/C28H37N3O8S/c1-18(2)16-31(40(35,36)22-11-9-20(37-3)10-12-22)17-25(32)23(13-19-7-5-4-6-8-19)29-27(33)38-21-14-24-26(15-21)39-28(34)30-24/h4-12,18,21,23-26,32H,13-17H2,1-3H3,(H,29,33)(H,30,34)/t21-,23+,24+,25-,26-/m1/s1
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0.00120n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 wild type NL4-3 protease expressed in Escherichia coli Rosetta (DE3) pLysS using Abz-Thr-Ile-Nle-Phe-(pNO2)-Gln-Arg-NH2 as substra...


J Med Chem 61: 9722-9737 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01227
BindingDB Entry DOI: 10.7270/Q25T3P6J
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50498523
PNG
(CHEMBL3605643)
Show SMILES CN[C@H]1CO[C@@H]2OC[C@H](OC(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(OC)cc3)[C@H]12
Show InChI InChI=1S/C29H41N3O8S/c1-19(2)15-32(41(35,36)22-12-10-21(37-4)11-13-22)16-25(33)23(14-20-8-6-5-7-9-20)31-29(34)40-26-18-39-28-27(26)24(30-3)17-38-28/h5-13,19,23-28,30,33H,14-18H2,1-4H3,(H,31,34)/t23-,24-,25+,26-,27-,28+/m0/s1
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0.00150n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease


J Med Chem 58: 6994-7006 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00900
BindingDB Entry DOI: 10.7270/Q2862KFS
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50528147
PNG
(CHEMBL4514504)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC1C[C@@H]2CO[C@@H]3OC1C[C@H]23)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1
Show InChI InChI=1S/C33H42N4O7S2/c1-19(2)16-37(46(40,41)23-10-11-25-30(14-23)45-32(35-25)34-22-8-9-22)17-27(38)26(12-20-6-4-3-5-7-20)36-33(39)44-28-13-21-18-42-31-24(21)15-29(28)43-31/h3-7,10-11,14,19,21-22,24,26-29,31,38H,8-9,12-13,15-18H2,1-2H3,(H,34,35)(H,36,39)/t21-,24-,26+,27-,28?,29?,31-/m1/s1
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0.00200n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease


J Med Chem 63: 4867-4879 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00202
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50457611
PNG
(CHEMBL4214453)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)O[C@@H]1C[C@@H]2CO[C@@H]3OCC[C@H]1[C@H]23)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1
Show InChI InChI=1S/C34H42F2N4O7S2/c1-18(2)15-40(49(43,44)24-5-6-26-30(14-24)48-33(38-26)37-23-3-4-23)16-28(41)27(11-19-9-21(35)13-22(36)10-19)39-34(42)47-29-12-20-17-46-32-31(20)25(29)7-8-45-32/h5-6,9-10,13-14,18,20,23,25,27-29,31-32,41H,3-4,7-8,11-12,15-17H2,1-2H3,(H,37,38)(H,39,42)/t20-,25-,27+,28-,29-,31+,32+/m1/s1
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0.00200n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV-1 NL4-3 protease expressed in Escherichia coli Rosetta (DE3)pLysS using Ac-Thr-Ile-Nle-Nle-Gln-Arg-NH2 as substrate by fl...


J Med Chem 61: 4561-4577 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00298
BindingDB Entry DOI: 10.7270/Q2445Q35
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50528152
PNG
(CHEMBL4532946)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(F)cc1)NC(=O)OC1C[C@@H]2CO[C@@H]3OC1C[C@H]23)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1
Show InChI InChI=1S/C33H41FN4O7S2/c1-18(2)15-38(47(41,42)23-9-10-25-30(13-23)46-32(36-25)35-22-7-8-22)16-27(39)26(11-19-3-5-21(34)6-4-19)37-33(40)45-28-12-20-17-43-31-24(20)14-29(28)44-31/h3-6,9-10,13,18,20,22,24,26-29,31,39H,7-8,11-12,14-17H2,1-2H3,(H,35,36)(H,37,40)/t20-,24-,26+,27-,28?,29?,31-/m1/s1
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0.00200n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease


J Med Chem 63: 4867-4879 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00202
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50480930
PNG
(CHEMBL584130 | KNI-814)
Show SMILES Cc1cccc(C)c1CNC(=O)[C@H]1N(CSC1(C)C)C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1C
Show InChI InChI=1S/C33H39N3O5S/c1-20-11-9-12-21(2)25(20)18-34-31(40)29-33(4,5)42-19-36(29)32(41)28(38)26(17-23-13-7-6-8-14-23)35-30(39)24-15-10-16-27(37)22(24)3/h6-16,26,28-29,37-38H,17-19H2,1-5H3,(H,34,40)(H,35,39)/t26-,28-,29+/m0/s1
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0.00240n/an/an/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant protease after 15 mins by fluorescence assay


J Med Chem 52: 7604-17 (2009)


Article DOI: 10.1021/jm9005115
BindingDB Entry DOI: 10.7270/Q2FR00F2
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50483336
PNG
(CHEMBL1651153 | GRL-0476)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCO[C@H]2OCC[C@@H]12
Show InChI InChI=1S/C29H40N2O8S/c1-20(2)18-31(40(34,35)23-11-9-22(36-3)10-12-23)19-26(32)25(17-21-7-5-4-6-8-21)30-29(33)39-27-14-16-38-28-24(27)13-15-37-28/h4-12,20,24-28,32H,13-19H2,1-3H3,(H,30,33)/t24-,25-,26+,27-,28+/m0/s1
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0.00270n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease


J Med Chem 54: 622-34 (2011)


Article DOI: 10.1021/jm1012787
BindingDB Entry DOI: 10.7270/Q2BV7KG9
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus type 1 (HIV-1))
BDBM128418
PNG
(US8802724, 23a | US8802724, 23c)
Show SMILES COC1COC2OCC(OC(=O)NC(Cc3ccccc3)C(O)CN(CC(C)C)S(=O)(=O)c3ccc(OC)cc3)C12
Show InChI InChI=1S/C29H40N2O9S/c1-19(2)15-31(41(34,35)22-12-10-21(36-3)11-13-22)16-24(32)23(14-20-8-6-5-7-9-20)30-29(33)40-26-18-39-28-27(26)25(37-4)17-38-28/h5-13,19,23-28,32H,14-18H2,1-4H3,(H,30,33)
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0.00290n/an/an/an/an/an/an/an/a



Purdue Research Foundation

US Patent


Assay Description
The enzyme inhibitory activity (Ki) was determined according to an assay protocol reported by Toth and Marshall (Toth, M. V.; Marshall, G. R. Int. J....


US Patent US8802724 (2014)


BindingDB Entry DOI: 10.7270/Q2445K5D
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50485744
PNG
(CHEMBL2165917)
Show SMILES CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCCN1CCOC1=O)S(=O)(=O)c1ccc(OC)cc1
Show InChI InChI=1S/C28H39N3O8S/c1-4-21(2)19-31(40(35,36)24-12-10-23(37-3)11-13-24)20-26(32)25(18-22-8-6-5-7-9-22)29-27(33)38-16-14-30-15-17-39-28(30)34/h5-13,21,25-26,32H,4,14-20H2,1-3H3,(H,29,33)/t21-,25-,26+/m0/s1
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0.00300n/an/an/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV1 protease by FRET assay


J Med Chem 55: 6328-41 (2012)


Article DOI: 10.1021/jm300238h
BindingDB Entry DOI: 10.7270/Q28G8PKV
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50483092
PNG
(CHEMBL1276087)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1cccc(c1)S(C)(=O)=O)S(=O)(=O)c1ccc2ncsc2c1
Show InChI InChI=1S/C32H36N4O8S3/c1-21(2)17-35(47(42,43)25-12-13-26-30(16-25)45-20-33-26)18-28(37)27(14-22-8-5-4-6-9-22)34-31(38)29-19-36(32(39)44-29)23-10-7-11-24(15-23)46(3,40)41/h4-13,15-16,20-21,27-29,37H,14,17-19H2,1-3H3,(H,34,38)/t27-,28+,29-/m0/s1
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0.00300n/an/an/an/an/an/an/an/a



University of Massachusetts Medical School

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV1 protease by FRET


J Med Chem 53: 7699-708 (2010)


Article DOI: 10.1021/jm1008743
BindingDB Entry DOI: 10.7270/Q2BZ68WM
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50485740
PNG
(CHEMBL2165903)
Show SMILES CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC[C@@H]1CCC(=O)N1)S(=O)(=O)c1ccc2ncsc2c1
Show InChI InChI=1S/C28H36N4O6S2/c1-3-19(2)15-32(40(36,37)22-10-11-23-26(14-22)39-18-29-23)16-25(33)24(13-20-7-5-4-6-8-20)31-28(35)38-17-21-9-12-27(34)30-21/h4-8,10-11,14,18-19,21,24-25,33H,3,9,12-13,15-17H2,1-2H3,(H,30,34)(H,31,35)/t19-,21-,24-,25+/m0/s1
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0.00300n/an/an/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV1 protease by FRET assay


J Med Chem 55: 6328-41 (2012)


Article DOI: 10.1021/jm300238h
BindingDB Entry DOI: 10.7270/Q28G8PKV
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50485764
PNG
(CHEMBL2165912)
Show SMILES CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCCNC(=O)C(Cl)Cl)S(=O)(=O)c1ccc(OC)cc1
Show InChI InChI=1S/C27H37Cl2N3O7S/c1-4-19(2)17-32(40(36,37)22-12-10-21(38-3)11-13-22)18-24(33)23(16-20-8-6-5-7-9-20)31-27(35)39-15-14-30-26(34)25(28)29/h5-13,19,23-25,33H,4,14-18H2,1-3H3,(H,30,34)(H,31,35)/t19-,23-,24+/m0/s1
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0.00300n/an/an/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV1 protease by FRET assay


J Med Chem 55: 6328-41 (2012)


Article DOI: 10.1021/jm300238h
BindingDB Entry DOI: 10.7270/Q28G8PKV
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50498524
PNG
(CHEMBL3605638)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OC[C@H](N=[N+]=[N-])[C@@H]12
Show InChI InChI=1S/C28H37N5O8S/c1-18(2)14-33(42(36,37)21-11-9-20(38-3)10-12-21)15-24(34)22(13-19-7-5-4-6-8-19)30-28(35)41-25-17-40-27-26(25)23(16-39-27)31-32-29/h4-12,18,22-27,34H,13-17H2,1-3H3,(H,30,35)/t22-,23-,24+,25-,26-,27+/m0/s1
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0.00390n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease


J Med Chem 58: 6994-7006 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00900
BindingDB Entry DOI: 10.7270/Q2862KFS
More data for this
Ligand-Target Pair
HIV-1 protease


(Human immunodeficiency virus)
BDBM12878
PNG
((5S)-3-(4-Acetylphenyl)-N-[(1S,2R)-1-benzyl-2-hydr...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1ccc(cc1)C(C)=O
Show InChI InChI=1S/C33H39N3O8S/c1-22(2)19-35(45(41,42)28-16-14-27(43-4)15-17-28)20-30(38)29(18-24-8-6-5-7-9-24)34-32(39)31-21-36(33(40)44-31)26-12-10-25(11-13-26)23(3)37/h5-17,22,29-31,38H,18-21H2,1-4H3,(H,34,39)/t29-,30+,31-/m0/s1
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0.00398n/an/an/an/an/an/an/an/a



UMBI

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease Q7K mutant by FRET method


J Med Chem 52: 737-54 (2009)


Article DOI: 10.1021/jm8009525
BindingDB Entry DOI: 10.7270/Q2PN98FX
More data for this
Ligand-Target Pair
HIV-1 protease


(Human immunodeficiency virus)
BDBM8125
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1
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0.00400n/an/an/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease L10I, G48V, I54V, L63P and V82A mutant by FRET assay


J Med Chem 55: 6328-41 (2012)


Article DOI: 10.1021/jm300238h
BindingDB Entry DOI: 10.7270/Q28G8PKV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 protease


(Human immunodeficiency virus)
BDBM12878
PNG
((5S)-3-(4-Acetylphenyl)-N-[(1S,2R)-1-benzyl-2-hydr...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1ccc(cc1)C(C)=O
Show InChI InChI=1S/C33H39N3O8S/c1-22(2)19-35(45(41,42)28-16-14-27(43-4)15-17-28)20-30(38)29(18-24-8-6-5-7-9-24)34-32(39)31-21-36(33(40)44-31)26-12-10-25(11-13-26)23(3)37/h5-17,22,29-31,38H,18-21H2,1-4H3,(H,34,39)/t29-,30+,31-/m0/s1
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0.00400n/an/an/an/an/an/an/an/a



UMBI

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease Q7K mutant by FRET method


J Med Chem 52: 737-54 (2009)


Article DOI: 10.1021/jm8009525
BindingDB Entry DOI: 10.7270/Q2PN98FX
More data for this
Ligand-Target Pair
HIV-1 protease


(Human immunodeficiency virus)
BDBM8125
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1
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0.00430n/an/an/an/an/an/an/an/a



Academy of Sciences of the Czech Republic

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant protease A71V/V82T/I84V mutant expressed in Escherichia coli by spectrophotometric assay


J Med Chem 51: 4839-43 (2008)


Article DOI: 10.1021/jm8002334
BindingDB Entry DOI: 10.7270/Q24B344W
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM112661
PNG
((3R,3aS,6aR)-Hexahydrofuro[2,3-b]furan-3-yl ((2S,3...)
Show SMILES CCC(CC)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(CO)cc1
Show InChI InChI=1S/C30H42N2O8S/c1-3-21(4-2)17-32(41(36,37)24-12-10-23(19-33)11-13-24)18-27(34)26(16-22-8-6-5-7-9-22)31-30(35)40-28-20-39-29-25(28)14-15-38-29/h5-13,21,25-29,33-34H,3-4,14-20H2,1-2H3,(H,31,35)/t25-,26-,27+,28-,29+/m0/s1
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0.00500n/an/an/an/an/an/an/an/a



University of Massachusetts Medical School

Curated by ChEMBL


Assay Description
Inhibition of HIV1 NL4-3 protease I84V mutant expressed in Escherichia coli TAP-106 cells using EDANS/DABCYL-labelled 10-amino acid containing natura...


J Med Chem 62: 8062-8079 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00838
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50484190
PNG
(CHEMBL1817686)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1C[C@H]2OC[C@H](O)[C@H]2C1
Show InChI InChI=1S/C29H40N2O8S/c1-19(2)16-31(40(35,36)23-11-9-21(37-3)10-12-23)17-26(32)25(13-20-7-5-4-6-8-20)30-29(34)39-22-14-24-27(33)18-38-28(24)15-22/h4-12,19,22,24-28,32-33H,13-18H2,1-3H3,(H,30,34)/t22-,24-,25+,26-,27+,28-/m1/s1
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0.00500n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of Human immunodeficiency virus 1 protease assessed as release of fluorescent N-terminal tripeptide using fluorogenic substrate by continu...


J Med Chem 54: 5890-901 (2011)


Article DOI: 10.1021/jm200649p
BindingDB Entry DOI: 10.7270/Q2DB84QW
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50483338
PNG
(CHEMBL1651155)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCC[C@H]2OCC[C@@H]12
Show InChI InChI=1S/C30H42N2O7S/c1-21(2)19-32(40(35,36)24-14-12-23(37-3)13-15-24)20-27(33)26(18-22-8-5-4-6-9-22)31-30(34)39-29-11-7-10-28-25(29)16-17-38-28/h4-6,8-9,12-15,21,25-29,33H,7,10-11,16-20H2,1-3H3,(H,31,34)/t25-,26+,27-,28-,29+/m1/s1
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0.00500n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease


J Med Chem 54: 622-34 (2011)


Article DOI: 10.1021/jm1012787
BindingDB Entry DOI: 10.7270/Q2BV7KG9
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50485747
PNG
(CHEMBL2165900)
Show SMILES CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCCN1CCNC1=O)S(=O)(=O)c1ccc2ncsc2c1
Show InChI InChI=1S/C28H37N5O6S2/c1-3-20(2)17-33(41(37,38)22-9-10-23-26(16-22)40-19-30-23)18-25(34)24(15-21-7-5-4-6-8-21)31-28(36)39-14-13-32-12-11-29-27(32)35/h4-10,16,19-20,24-25,34H,3,11-15,17-18H2,1-2H3,(H,29,35)(H,31,36)/t20-,24-,25+/m0/s1
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0.00500n/an/an/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV1 protease by FRET assay


J Med Chem 55: 6328-41 (2012)


Article DOI: 10.1021/jm300238h
BindingDB Entry DOI: 10.7270/Q28G8PKV
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50485760
PNG
(CHEMBL2165901)
Show SMILES CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCCN1CCOC1=O)S(=O)(=O)c1ccc2ncsc2c1
Show InChI InChI=1S/C28H36N4O7S2/c1-3-20(2)17-32(41(36,37)22-9-10-23-26(16-22)40-19-29-23)18-25(33)24(15-21-7-5-4-6-8-21)30-27(34)38-13-11-31-12-14-39-28(31)35/h4-10,16,19-20,24-25,33H,3,11-15,17-18H2,1-2H3,(H,30,34)/t20-,24-,25+/m0/s1
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0.00500n/an/an/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV1 protease by FRET assay


J Med Chem 55: 6328-41 (2012)


Article DOI: 10.1021/jm300238h
BindingDB Entry DOI: 10.7270/Q28G8PKV
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50457604
PNG
(CHEMBL4213229)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1C[C@H]2CO[C@H]3OC[C@@H]1[C@@H]23
Show InChI InChI=1S/C30H40N2O8S/c1-19(2)15-32(41(35,36)23-11-9-22(37-3)10-12-23)16-26(33)25(13-20-7-5-4-6-8-20)31-30(34)40-27-14-21-17-38-29-28(21)24(27)18-39-29/h4-12,19,21,24-29,33H,13-18H2,1-3H3,(H,31,34)/t21-,24-,25-,26+,27-,28+,29-/m0/s1
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0.00500n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV-1 NL4-3 protease expressed in Escherichia coli Rosetta (DE3)pLysS using Ac-Thr-Ile-Nle-Nle-Gln-Arg-NH2 as substrate by fl...


J Med Chem 61: 4561-4577 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00298
BindingDB Entry DOI: 10.7270/Q2445Q35
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50180655
PNG
(A-157378-0 | A-157378.0 | ABT-378 | CHEBI:31781 | ...)
Show SMILES CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)COc1c(C)cccc1C)Cc1ccccc1
Show InChI InChI=1S/C37H48N4O5/c1-25(2)34(41-20-12-19-38-37(41)45)36(44)39-30(21-28-15-7-5-8-16-28)23-32(42)31(22-29-17-9-6-10-18-29)40-33(43)24-46-35-26(3)13-11-14-27(35)4/h5-11,13-18,25,30-32,34,42H,12,19-24H2,1-4H3,(H,38,45)(H,39,44)(H,40,43)/t30-,31-,32-,34-/m0/s1
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0.00500n/an/an/an/an/an/an/an/a



University of Cambridge

Curated by ChEMBL


Assay Description
Binding affinity to wild type HIV1 protease


J Med Chem 55: 1424-44 (2012)


Article DOI: 10.1021/jm2010332
BindingDB Entry DOI: 10.7270/Q2D79F84
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50180655
PNG
(A-157378-0 | A-157378.0 | ABT-378 | CHEBI:31781 | ...)
Show SMILES CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)COc1c(C)cccc1C)Cc1ccccc1
Show InChI InChI=1S/C37H48N4O5/c1-25(2)34(41-20-12-19-38-37(41)45)36(44)39-30(21-28-15-7-5-8-16-28)23-32(42)31(22-29-17-9-6-10-18-29)40-33(43)24-46-35-26(3)13-11-14-27(35)4/h5-11,13-18,25,30-32,34,42H,12,19-24H2,1-4H3,(H,38,45)(H,39,44)(H,40,43)/t30-,31-,32-,34-/m0/s1
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0.00500n/an/an/an/an/an/an/an/a



University of Massachusetts Medical School

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV1 protease by FRET


J Med Chem 53: 7699-708 (2010)


Article DOI: 10.1021/jm1008743
BindingDB Entry DOI: 10.7270/Q2BZ68WM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50481584
PNG
(CHEMBL589988 | GRL-0355)
Show SMILES Cc1ccccc1CNC(=O)[C@H]1N(CSC1(C)C)C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12
Show InChI InChI=1S/C31H39N3O7S/c1-19-9-7-8-12-21(19)16-32-27(36)26-31(2,3)42-18-34(26)28(37)25(35)23(15-20-10-5-4-6-11-20)33-30(38)41-24-17-40-29-22(24)13-14-39-29/h4-12,22-26,29,35H,13-18H2,1-3H3,(H,32,36)(H,33,38)/t22-,23-,24-,25-,26+,29+/m0/s1
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0.00520n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease


Bioorg Med Chem Lett 20: 1241-6 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.123
BindingDB Entry DOI: 10.7270/Q2CJ8HB8
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM8125
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1
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0.00530n/an/an/an/an/an/an/an/a



Academy of Sciences of the Czech Republic

Curated by ChEMBL


Assay Description
Inhibition of wild-type HIV1 BH10 protease expressed in Escherichia coli by spectrophotometric assay


J Med Chem 51: 4839-43 (2008)


Article DOI: 10.1021/jm8002334
BindingDB Entry DOI: 10.7270/Q24B344W
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50528144
PNG
(CHEMBL4435411)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC1C[C@@H]2CO[C@@H]3OC1C[C@H]23)S(=O)(=O)c1ccc2nc(NC(C)C)oc2c1
Show InChI InChI=1S/C33H44N4O8S/c1-19(2)16-37(46(40,41)23-10-11-25-28(14-23)44-32(35-25)34-20(3)4)17-27(38)26(12-21-8-6-5-7-9-21)36-33(39)45-29-13-22-18-42-31-24(22)15-30(29)43-31/h5-11,14,19-20,22,24,26-27,29-31,38H,12-13,15-18H2,1-4H3,(H,34,35)(H,36,39)/t22-,24-,26+,27-,29?,30?,31-/m1/s1
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0.00600n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease


J Med Chem 63: 4867-4879 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00202
More data for this
Ligand-Target Pair
HIV-1 protease


(Human immunodeficiency virus)
BDBM12885
PNG
((5S)-N-[(1S,2R)-1-Benzyl-2-hydroxy-3-[isobutyl[(4-...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C32H36F3N3O7S/c1-21(2)18-37(46(42,43)26-14-12-25(44-3)13-15-26)19-28(39)27(16-22-8-5-4-6-9-22)36-30(40)29-20-38(31(41)45-29)24-11-7-10-23(17-24)32(33,34)35/h4-15,17,21,27-29,39H,16,18-20H2,1-3H3,(H,36,40)/t27-,28+,29-/m0/s1
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0.00600n/an/an/an/an/an/an/an/a



UMBI

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease Q7K mutant by FRET method


J Med Chem 52: 737-54 (2009)


Article DOI: 10.1021/jm8009525
BindingDB Entry DOI: 10.7270/Q2PN98FX
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50483116
PNG
(CHEMBL1276096)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1cccc(NC(C)=O)c1)S(=O)(=O)c1ccc2ncsc2c1
Show InChI InChI=1S/C33H37N5O7S2/c1-21(2)17-37(47(43,44)26-12-13-27-31(16-26)46-20-34-27)18-29(40)28(14-23-8-5-4-6-9-23)36-32(41)30-19-38(33(42)45-30)25-11-7-10-24(15-25)35-22(3)39/h4-13,15-16,20-21,28-30,40H,14,17-19H2,1-3H3,(H,35,39)(H,36,41)/t28-,29+,30-/m0/s1
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0.00600n/an/an/an/an/an/an/an/a



University of Massachusetts Medical School

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV1 protease by FRET


J Med Chem 53: 7699-708 (2010)


Article DOI: 10.1021/jm1008743
BindingDB Entry DOI: 10.7270/Q2BZ68WM
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50484191
PNG
(CHEMBL1819295)
Show SMILES CO[C@H]1CO[C@@H]2C[C@@H](C[C@H]12)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1
Show InChI InChI=1S/C30H42N2O8S/c1-20(2)17-32(41(35,36)24-12-10-22(37-3)11-13-24)18-27(33)26(14-21-8-6-5-7-9-21)31-30(34)40-23-15-25-28(16-23)39-19-29(25)38-4/h5-13,20,23,25-29,33H,14-19H2,1-4H3,(H,31,34)/t23-,25+,26+,27-,28-,29+/m1/s1
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0.00600n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of Human immunodeficiency virus 1 protease assessed as release of fluorescent N-terminal tripeptide using fluorogenic substrate by continu...


J Med Chem 54: 5890-901 (2011)


Article DOI: 10.1021/jm200649p
BindingDB Entry DOI: 10.7270/Q2DB84QW
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50484193
PNG
(CHEMBL1819294)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1C[C@H]2OC[C@H](O)[C@H]2C1)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C28H39N3O7S/c1-18(2)15-31(39(35,36)22-10-8-20(29)9-11-22)16-25(32)24(12-19-6-4-3-5-7-19)30-28(34)38-21-13-23-26(33)17-37-27(23)14-21/h3-11,18,21,23-27,32-33H,12-17,29H2,1-2H3,(H,30,34)/t21-,23-,24+,25-,26+,27-/m1/s1
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0.00600n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of Human immunodeficiency virus 1 protease assessed as release of fluorescent N-terminal tripeptide using fluorogenic substrate by continu...


J Med Chem 54: 5890-901 (2011)


Article DOI: 10.1021/jm200649p
BindingDB Entry DOI: 10.7270/Q2DB84QW
More data for this
Ligand-Target Pair
HIV-1 protease


(Human immunodeficiency virus)
BDBM12883
PNG
((5S)-3-(3-Acetylphenyl)-N-[(1S,2R)-3-[[(benzo[1,3]...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1cccc(c1)C(C)=O)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C33H37N3O9S/c1-21(2)17-35(46(41,42)26-12-13-29-30(16-26)44-20-43-29)18-28(38)27(14-23-8-5-4-6-9-23)34-32(39)31-19-36(33(40)45-31)25-11-7-10-24(15-25)22(3)37/h4-13,15-16,21,27-28,31,38H,14,17-20H2,1-3H3,(H,34,39)/t27-,28+,31-/m0/s1
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0.00600n/an/an/an/an/an/an/an/a



UMBI

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease Q7K mutant by FRET method


J Med Chem 52: 737-54 (2009)


Article DOI: 10.1021/jm8009525
BindingDB Entry DOI: 10.7270/Q2PN98FX
More data for this
Ligand-Target Pair
HIV-1 protease


(Human immunodeficiency virus)
BDBM12885
PNG
((5S)-N-[(1S,2R)-1-Benzyl-2-hydroxy-3-[isobutyl[(4-...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C32H36F3N3O7S/c1-21(2)18-37(46(42,43)26-14-12-25(44-3)13-15-26)19-28(39)27(16-22-8-5-4-6-9-22)36-30(40)29-20-38(31(41)45-29)24-11-7-10-23(17-24)32(33,34)35/h4-15,17,21,27-29,39H,16,18-20H2,1-3H3,(H,36,40)/t27-,28+,29-/m0/s1
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0.00603n/an/an/an/an/an/an/an/a



UMBI

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease Q7K mutant by FRET method


J Med Chem 52: 737-54 (2009)


Article DOI: 10.1021/jm8009525
BindingDB Entry DOI: 10.7270/Q2PN98FX
More data for this
Ligand-Target Pair
HIV-1 protease


(Human immunodeficiency virus)
BDBM12883
PNG
((5S)-3-(3-Acetylphenyl)-N-[(1S,2R)-3-[[(benzo[1,3]...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1cccc(c1)C(C)=O)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C33H37N3O9S/c1-21(2)17-35(46(41,42)26-12-13-29-30(16-26)44-20-43-29)18-28(38)27(14-23-8-5-4-6-9-23)34-32(39)31-19-36(33(40)45-31)25-11-7-10-24(15-25)22(3)37/h4-13,15-16,21,27-28,31,38H,14,17-20H2,1-3H3,(H,34,39)/t27-,28+,31-/m0/s1
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0.00603n/an/an/an/an/an/an/an/a



UMBI

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease Q7K mutant by FRET method


J Med Chem 52: 737-54 (2009)


Article DOI: 10.1021/jm8009525
BindingDB Entry DOI: 10.7270/Q2PN98FX
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50498534
PNG
(CHEMBL3605635)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OC[C@H](NC(C)C)[C@@H]12
Show InChI InChI=1S/C31H45N3O8S/c1-20(2)16-34(43(37,38)24-13-11-23(39-5)12-14-24)17-27(35)25(15-22-9-7-6-8-10-22)33-31(36)42-28-19-41-30-29(28)26(18-40-30)32-21(3)4/h6-14,20-21,25-30,32,35H,15-19H2,1-5H3,(H,33,36)/t25-,26-,27+,28-,29-,30+/m0/s1
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0.00630n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease


J Med Chem 58: 6994-7006 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00900
BindingDB Entry DOI: 10.7270/Q2862KFS
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50215393
PNG
(141 W94 | 141W94 | AMPRENAVIR | Agenerase | Ampren...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)/t21-,23-,24+/m0/s1
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0.00700n/an/an/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV1 protease by FRET assay


J Med Chem 55: 6328-41 (2012)


Article DOI: 10.1021/jm300238h
BindingDB Entry DOI: 10.7270/Q28G8PKV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50528145
PNG
(CHEMBL4586218)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)O[C@H]1C[C@H]2CO[C@H]3OC1C[C@@H]23)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1
Show InChI InChI=1S/C33H40F2N4O7S2/c1-17(2)14-39(48(42,43)23-5-6-25-30(12-23)47-32(37-25)36-22-3-4-22)15-27(40)26(9-18-7-20(34)11-21(35)8-18)38-33(41)46-28-10-19-16-44-31-24(19)13-29(28)45-31/h5-8,11-12,17,19,22,24,26-29,31,40H,3-4,9-10,13-16H2,1-2H3,(H,36,37)(H,38,41)/t19-,24-,26-,27+,28-,29?,31-/m0/s1
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0.00700n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease


J Med Chem 63: 4867-4879 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00202
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50485769
PNG
(CHEMBL2165881)
Show SMILES CCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCCN1CCOC1=O)S(=O)(=O)c1ccc(OC)cc1
Show InChI InChI=1S/C28H39N3O8S/c1-3-4-8-15-31(40(35,36)24-13-11-23(37-2)12-14-24)21-26(32)25(20-22-9-6-5-7-10-22)29-27(33)38-18-16-30-17-19-39-28(30)34/h5-7,9-14,25-26,32H,3-4,8,15-21H2,1-2H3,(H,29,33)/t25-,26+/m0/s1
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0.00800n/an/an/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV1 protease by FRET assay


J Med Chem 55: 6328-41 (2012)


Article DOI: 10.1021/jm300238h
BindingDB Entry DOI: 10.7270/Q28G8PKV
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM8125
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1
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0.00800n/an/an/an/an/an/an/an/a



University of Massachusetts Medical School

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV1 protease by FRET


J Med Chem 53: 7699-708 (2010)


Article DOI: 10.1021/jm1008743
BindingDB Entry DOI: 10.7270/Q2BZ68WM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50528154
PNG
(CHEMBL4545005)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC1C[C@@H]2CO[C@@H]3OC1C[C@H]23
Show InChI InChI=1S/C30H40N2O8S/c1-19(2)16-32(41(35,36)23-11-9-22(37-3)10-12-23)17-26(33)25(13-20-7-5-4-6-8-20)31-30(34)40-27-14-21-18-38-29-24(21)15-28(27)39-29/h4-12,19,21,24-29,33H,13-18H2,1-3H3,(H,31,34)/t21-,24-,25+,26-,27?,28?,29-/m1/s1
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0.00800n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease


J Med Chem 63: 4867-4879 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00202
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50528150
PNG
(CHEMBL4449179)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1cccc(F)c1)NC(=O)OC1C[C@@H]2CO[C@@H]3OC1C[C@H]23)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1
Show InChI InChI=1S/C33H41FN4O7S2/c1-18(2)15-38(47(41,42)23-8-9-25-30(13-23)46-32(36-25)35-22-6-7-22)16-27(39)26(11-19-4-3-5-21(34)10-19)37-33(40)45-28-12-20-17-43-31-24(20)14-29(28)44-31/h3-5,8-10,13,18,20,22,24,26-29,31,39H,6-7,11-12,14-17H2,1-2H3,(H,35,36)(H,37,40)/t20-,24-,26+,27-,28?,29?,31-/m1/s1
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0.00800n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease


J Med Chem 63: 4867-4879 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00202
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50520752
PNG
(CHEMBL4474261)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc2c(c1)[C@H](CCS2(=O)=O)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C36H47N3O9S2/c1-24(2)22-39(50(45,46)28-15-13-27(47-6)14-16-28)23-32(40)31(20-25-10-8-7-9-11-25)37-34(41)26-12-17-33-29(21-26)30(18-19-49(33,43)44)38-35(42)48-36(3,4)5/h7-17,21,24,30-32,40H,18-20,22-23H2,1-6H3,(H,37,41)(H,38,42)/t30-,31-,32+/m0/s1
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0.00800n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease using fluorogenic substrate by continuous fluorometric assay


Eur J Med Chem 160: 171-182 (2018)


Article DOI: 10.1016/j.ejmech.2018.09.046
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50483066
PNG
(CHEMBL1276093)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1cccc(N)c1)S(=O)(=O)c1ccc2ncsc2c1
Show InChI InChI=1S/C31H35N5O6S2/c1-20(2)16-35(44(40,41)24-11-12-25-29(15-24)43-19-33-25)17-27(37)26(13-21-7-4-3-5-8-21)34-30(38)28-18-36(31(39)42-28)23-10-6-9-22(32)14-23/h3-12,14-15,19-20,26-28,37H,13,16-18,32H2,1-2H3,(H,34,38)/t26-,27+,28-/m0/s1
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0.00800n/an/an/an/an/an/an/an/a



University of Massachusetts Medical School

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV1 protease by FRET


J Med Chem 53: 7699-708 (2010)


Article DOI: 10.1021/jm1008743
BindingDB Entry DOI: 10.7270/Q2BZ68WM
More data for this
Ligand-Target Pair
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