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Compile Data Set for Download or QSAR

Found 71 hits with Last Name = 'nalivaika' and Initial = 'ea'   
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 [489-587]


(Human immunodeficiency virus type 1)		BDBM8125
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1 |r|
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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<0.00500n/an/an/an/an/an/an/an/a



University of Massachusetts Medical School

Curated by ChEMBL


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

J Med Chem 63: 8296-8313 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00529
BindingDB Entry DOI: 10.7270/Q2959N46
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 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 HIV1 NL4-3 protease expressed in Escherichia coli TAP-106 cells using EDANS/DABCYL-labelled 10-amino acid containing protease cleavage ...

J Med Chem 63: 8296-8313 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00529
BindingDB Entry DOI: 10.7270/Q2959N46
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
BindingDB Entry DOI: 10.7270/Q26H4MQ1
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM112656
PNG
((3R,3aS,6aR)-Hexahydrofuro[2,3-b]furan-3-yl ((2S,3...)
Show SMILES CC[C@H](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(CO)cc1
Show InChI InChI=1S/C29H40N2O8S/c1-3-20(2)16-31(40(35,36)23-11-9-22(18-32)10-12-23)17-26(33)25(15-21-7-5-4-6-8-21)30-29(34)39-27-19-38-28-24(27)13-14-37-28/h4-12,20,24-28,32-33H,3,13-19H2,1-2H3,(H,30,34)/t20-,24-,25-,26+,27-,28+/m0/s1
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 0.0100n/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
BindingDB Entry DOI: 10.7270/Q26H4MQ1
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50545786
PNG
(CHEMBL4640533)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C |r|
Show InChI InChI=1S/C33H45N3O8/c1-33(2,3)28(36-31(39)41-4)29(38)34-23(17-21-11-7-5-8-12-21)19-26(37)25(18-22-13-9-6-10-14-22)35-32(40)44-27-20-43-30-24(27)15-16-42-30/h5-14,23-28,30,37H,15-20H2,1-4H3,(H,34,38)(H,35,40)(H,36,39)/t23-,24-,25-,26-,27-,28+,30+/m0/s1
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 0.0130n/an/an/an/an/an/an/an/a



University of Massachusetts Medical School

Curated by ChEMBL


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

J Med Chem 63: 8296-8313 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00529
BindingDB Entry DOI: 10.7270/Q2959N46
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50545796
PNG
(CHEMBL4642725)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)COc1c(C)cccc1C)Cc1ccccc1 |r|
Show InChI InChI=1S/C35H42N2O7/c1-23-10-9-11-24(2)33(23)42-22-32(39)37-29(19-26-14-7-4-8-15-26)30(38)20-27(18-25-12-5-3-6-13-25)36-35(40)44-31-21-43-34-28(31)16-17-41-34/h3-15,27-31,34,38H,16-22H2,1-2H3,(H,36,40)(H,37,39)/t27-,28-,29-,30-,31-,34+/m0/s1
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 0.0170n/an/an/an/an/an/an/an/a



University of Massachusetts Medical School

Curated by ChEMBL


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

J Med Chem 63: 8296-8313 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00529
BindingDB Entry DOI: 10.7270/Q2959N46
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50545785
PNG
(CHEMBL4636562)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)Cc1ccccc1 |r|
Show InChI InChI=1S/C33H45N3O8/c1-33(2,3)28(36-31(39)41-4)29(38)35-25(18-22-13-9-6-10-14-22)26(37)19-23(17-21-11-7-5-8-12-21)34-32(40)44-27-20-43-30-24(27)15-16-42-30/h5-14,23-28,30,37H,15-20H2,1-4H3,(H,34,40)(H,35,38)(H,36,39)/t23-,24-,25-,26-,27-,28+,30+/m0/s1
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 0.0180n/an/an/an/an/an/an/an/a



University of Massachusetts Medical School

Curated by ChEMBL


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

J Med Chem 63: 8296-8313 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00529
BindingDB Entry DOI: 10.7270/Q2959N46
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50545791
PNG
(CHEMBL4645542)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)OC)Cc1ccccc1 |r|
Show InChI InChI=1S/C30H39N3O8/c1-19(31-29(36)38-2)27(35)33-24(16-21-11-7-4-8-12-21)25(34)17-22(15-20-9-5-3-6-10-20)32-30(37)41-26-18-40-28-23(26)13-14-39-28/h3-12,19,22-26,28,34H,13-18H2,1-2H3,(H,31,36)(H,32,37)(H,33,35)/t19-,22-,23-,24-,25-,26-,28+/m0/s1
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 0.0190n/an/an/an/an/an/an/an/a



University of Massachusetts Medical School

Curated by ChEMBL


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

J Med Chem 63: 8296-8313 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00529
BindingDB Entry DOI: 10.7270/Q2959N46
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50504130
PNG
(CHEMBL4570309)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(CC)CC)S(=O)(=O)c1ccc(cc1)[C@H](C)O |r|
Show InChI InChI=1S/C31H44N2O8S/c1-4-22(5-2)18-33(42(37,38)25-13-11-24(12-14-25)21(3)34)19-28(35)27(17-23-9-7-6-8-10-23)32-31(36)41-29-20-40-30-26(29)15-16-39-30/h6-14,21-22,26-30,34-35H,4-5,15-20H2,1-3H3,(H,32,36)/t21-,26-,27-,28+,29-,30+/m0/s1
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 0.0200n/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
BindingDB Entry DOI: 10.7270/Q26H4MQ1
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 [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1 |r|
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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 0.0250n/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
BindingDB Entry DOI: 10.7270/Q26H4MQ1
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM8125
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1 |r|
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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 0.0250n/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 protea...

J Med Chem 63: 8296-8313 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00529
BindingDB Entry DOI: 10.7270/Q2959N46
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50545795
PNG
(CHEMBL4641949)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OC)[C@H](C)CC)Cc1ccccc1 |r|
Show InChI InChI=1S/C33H45N3O8/c1-4-21(2)29(36-32(39)41-3)30(38)35-26(18-23-13-9-6-10-14-23)27(37)19-24(17-22-11-7-5-8-12-22)34-33(40)44-28-20-43-31-25(28)15-16-42-31/h5-14,21,24-29,31,37H,4,15-20H2,1-3H3,(H,34,40)(H,35,38)(H,36,39)/t21-,24+,25+,26+,27+,28+,29+,31-/m1/s1
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 0.0270n/an/an/an/an/an/an/an/a



University of Massachusetts Medical School

Curated by ChEMBL


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

J Med Chem 63: 8296-8313 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00529
BindingDB Entry DOI: 10.7270/Q2959N46
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50504134
PNG
(CHEMBL4586167)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(CC)CC)S(=O)(=O)c1ccc(cc1)[C@@H](C)O |r|
Show InChI InChI=1S/C31H44N2O8S/c1-4-22(5-2)18-33(42(37,38)25-13-11-24(12-14-25)21(3)34)19-28(35)27(17-23-9-7-6-8-10-23)32-31(36)41-29-20-40-30-26(29)15-16-39-30/h6-14,21-22,26-30,34-35H,4-5,15-20H2,1-3H3,(H,32,36)/t21-,26+,27+,28-,29+,30-/m1/s1
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 0.0280n/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
BindingDB Entry DOI: 10.7270/Q26H4MQ1
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50545795
PNG
(CHEMBL4641949)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OC)[C@H](C)CC)Cc1ccccc1 |r|
Show InChI InChI=1S/C33H45N3O8/c1-4-21(2)29(36-32(39)41-3)30(38)35-26(18-23-13-9-6-10-14-23)27(37)19-24(17-22-11-7-5-8-12-22)34-33(40)44-28-20-43-31-25(28)15-16-42-31/h5-14,21,24-29,31,37H,4,15-20H2,1-3H3,(H,34,40)(H,35,38)(H,36,39)/t21-,24+,25+,26+,27+,28+,29+,31-/m1/s1
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 0.0290n/an/an/an/an/an/an/an/a



University of Massachusetts Medical School

Curated by ChEMBL


Assay Description
Inhibition of HIV1 NL4-3 protease I50V/A71V mutant expressed in Escherichia coli TAP-106 cells using EDANS/DABCYL-labelled 10-amino acid containing p...

J Med Chem 63: 8296-8313 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00529
BindingDB Entry DOI: 10.7270/Q2959N46
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50545797
PNG
(CHEMBL4646951)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)COc1c(C)cccc1C |r|
Show InChI InChI=1S/C35H42N2O7/c1-23-10-9-11-24(2)33(23)42-22-32(39)36-27(18-25-12-5-3-6-13-25)20-30(38)29(19-26-14-7-4-8-15-26)37-35(40)44-31-21-43-34-28(31)16-17-41-34/h3-15,27-31,34,38H,16-22H2,1-2H3,(H,36,39)(H,37,40)/t27-,28-,29-,30-,31-,34+/m0/s1
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 0.0370n/an/an/an/an/an/an/an/a



University of Massachusetts Medical School

Curated by ChEMBL


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

J Med Chem 63: 8296-8313 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00529
BindingDB Entry DOI: 10.7270/Q2959N46
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50504133
PNG
(CHEMBL4470821)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(cc1)[C@H](C)O |r|
Show InChI InChI=1S/C29H40N2O8S/c1-19(2)16-31(40(35,36)23-11-9-22(10-12-23)20(3)32)17-26(33)25(15-21-7-5-4-6-8-21)30-29(34)39-27-18-38-28-24(27)13-14-37-28/h4-12,19-20,24-28,32-33H,13-18H2,1-3H3,(H,30,34)/t20-,24-,25-,26+,27-,28+/m0/s1
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 0.0480n/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
BindingDB Entry DOI: 10.7270/Q26H4MQ1
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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 0.0510n/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 protea...

J Med Chem 63: 8296-8313 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00529
BindingDB Entry DOI: 10.7270/Q2959N46
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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 0.0550n/an/an/an/an/an/an/an/a



University of Massachusetts Medical School

Curated by ChEMBL


Assay Description
Inhibition of HIV1 NL4-3 protease I50V/A71V mutant expressed in Escherichia coli TAP-106 cells using EDANS/DABCYL-labelled 10-amino acid containing n...

J Med Chem 62: 8062-8079 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00838
BindingDB Entry DOI: 10.7270/Q26H4MQ1
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50545794
PNG
(CHEMBL4648539)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OC)[C@@H](C)CC)Cc1ccccc1 |r|
Show InChI InChI=1S/C33H45N3O8/c1-4-21(2)29(36-32(39)41-3)30(38)35-26(18-23-13-9-6-10-14-23)27(37)19-24(17-22-11-7-5-8-12-22)34-33(40)44-28-20-43-31-25(28)15-16-42-31/h5-14,21,24-29,31,37H,4,15-20H2,1-3H3,(H,34,40)(H,35,38)(H,36,39)/t21-,24-,25-,26-,27-,28-,29-,31+/m0/s1
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 0.0550n/an/an/an/an/an/an/an/a



University of Massachusetts Medical School

Curated by ChEMBL


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

J Med Chem 63: 8296-8313 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00529
BindingDB Entry DOI: 10.7270/Q2959N46
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50504127
PNG
(CHEMBL4563518)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(CC)CC)S(=O)(=O)c1ccc(cc1)[C@@H](O)CO |r|
Show InChI InChI=1S/C31H44N2O9S/c1-3-21(4-2)17-33(43(38,39)24-12-10-23(11-13-24)28(36)19-34)18-27(35)26(16-22-8-6-5-7-9-22)32-31(37)42-29-20-41-30-25(29)14-15-40-30/h5-13,21,25-30,34-36H,3-4,14-20H2,1-2H3,(H,32,37)/t25-,26-,27+,28-,29-,30+/m0/s1
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 0.0570n/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
BindingDB Entry DOI: 10.7270/Q26H4MQ1
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50504133
PNG
(CHEMBL4470821)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(cc1)[C@H](C)O |r|
Show InChI InChI=1S/C29H40N2O8S/c1-19(2)16-31(40(35,36)23-11-9-22(10-12-23)20(3)32)17-26(33)25(15-21-7-5-4-6-8-21)30-29(34)39-27-18-38-28-24(27)13-14-37-28/h4-12,19-20,24-28,32-33H,13-18H2,1-3H3,(H,30,34)/t20-,24-,25-,26+,27-,28+/m0/s1
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 0.0570n/an/an/an/an/an/an/an/a



University of Massachusetts Medical School

Curated by ChEMBL


Assay Description
Inhibition of HIV1 NL4-3 protease I50V/A71V mutant expressed in Escherichia coli TAP-106 cells using EDANS/DABCYL-labelled 10-amino acid containing n...

J Med Chem 62: 8062-8079 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00838
BindingDB Entry DOI: 10.7270/Q26H4MQ1
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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 0.0610n/an/an/an/an/an/an/an/a



University of Massachusetts Medical School

Curated by ChEMBL


Assay Description
Inhibition of HIV1 NL4-3 protease I50V/A71V mutant expressed in Escherichia coli TAP-106 cells using EDANS/DABCYL-labelled 10-amino acid containing p...

J Med Chem 63: 8296-8313 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00529
BindingDB Entry DOI: 10.7270/Q2959N46
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50545791
PNG
(CHEMBL4645542)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)OC)Cc1ccccc1 |r|
Show InChI InChI=1S/C30H39N3O8/c1-19(31-29(36)38-2)27(35)33-24(16-21-11-7-4-8-12-21)25(34)17-22(15-20-9-5-3-6-10-20)32-30(37)41-26-18-40-28-23(26)13-14-39-28/h3-12,19,22-26,28,34H,13-18H2,1-2H3,(H,31,36)(H,32,37)(H,33,35)/t19-,22-,23-,24-,25-,26-,28+/m0/s1
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 0.0690n/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 protea...

J Med Chem 63: 8296-8313 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00529
BindingDB Entry DOI: 10.7270/Q2959N46
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50545796
PNG
(CHEMBL4642725)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)COc1c(C)cccc1C)Cc1ccccc1 |r|
Show InChI InChI=1S/C35H42N2O7/c1-23-10-9-11-24(2)33(23)42-22-32(39)37-29(19-26-14-7-4-8-15-26)30(38)20-27(18-25-12-5-3-6-13-25)36-35(40)44-31-21-43-34-28(31)16-17-41-34/h3-15,27-31,34,38H,16-22H2,1-2H3,(H,36,40)(H,37,39)/t27-,28-,29-,30-,31-,34+/m0/s1
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 0.0690n/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 protea...

J Med Chem 63: 8296-8313 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00529
BindingDB Entry DOI: 10.7270/Q2959N46
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50545796
PNG
(CHEMBL4642725)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)COc1c(C)cccc1C)Cc1ccccc1 |r|
Show InChI InChI=1S/C35H42N2O7/c1-23-10-9-11-24(2)33(23)42-22-32(39)37-29(19-26-14-7-4-8-15-26)30(38)20-27(18-25-12-5-3-6-13-25)36-35(40)44-31-21-43-34-28(31)16-17-41-34/h3-15,27-31,34,38H,16-22H2,1-2H3,(H,36,40)(H,37,39)/t27-,28-,29-,30-,31-,34+/m0/s1
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 0.0720n/an/an/an/an/an/an/an/a



University of Massachusetts Medical School

Curated by ChEMBL


Assay Description
Inhibition of HIV1 NL4-3 protease I50V/A71V mutant expressed in Escherichia coli TAP-106 cells using EDANS/DABCYL-labelled 10-amino acid containing p...

J Med Chem 63: 8296-8313 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00529
BindingDB Entry DOI: 10.7270/Q2959N46
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50545786
PNG
(CHEMBL4640533)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C |r|
Show InChI InChI=1S/C33H45N3O8/c1-33(2,3)28(36-31(39)41-4)29(38)34-23(17-21-11-7-5-8-12-21)19-26(37)25(18-22-13-9-6-10-14-22)35-32(40)44-27-20-43-30-24(27)15-16-42-30/h5-14,23-28,30,37H,15-20H2,1-4H3,(H,34,38)(H,35,40)(H,36,39)/t23-,24-,25-,26-,27-,28+,30+/m0/s1
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 0.0720n/an/an/an/an/an/an/an/a



University of Massachusetts Medical School

Curated by ChEMBL


Assay Description
Inhibition of HIV1 NL4-3 protease I50V/A71V mutant expressed in Escherichia coli TAP-106 cells using EDANS/DABCYL-labelled 10-amino acid containing p...

J Med Chem 63: 8296-8313 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00529
BindingDB Entry DOI: 10.7270/Q2959N46
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50545791
PNG
(CHEMBL4645542)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)OC)Cc1ccccc1 |r|
Show InChI InChI=1S/C30H39N3O8/c1-19(31-29(36)38-2)27(35)33-24(16-21-11-7-4-8-12-21)25(34)17-22(15-20-9-5-3-6-10-20)32-30(37)41-26-18-40-28-23(26)13-14-39-28/h3-12,19,22-26,28,34H,13-18H2,1-2H3,(H,31,36)(H,32,37)(H,33,35)/t19-,22-,23-,24-,25-,26-,28+/m0/s1
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 0.0730n/an/an/an/an/an/an/an/a



University of Massachusetts Medical School

Curated by ChEMBL


Assay Description
Inhibition of HIV1 NL4-3 protease I50V/A71V mutant expressed in Escherichia coli TAP-106 cells using EDANS/DABCYL-labelled 10-amino acid containing p...

J Med Chem 63: 8296-8313 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00529
BindingDB Entry DOI: 10.7270/Q2959N46
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50545792
PNG
(CHEMBL4639819)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OC)C(C)C)Cc1ccccc1 |r|
Show InChI InChI=1S/C32H43N3O8/c1-20(2)28(35-31(38)40-3)29(37)34-25(17-22-12-8-5-9-13-22)26(36)18-23(16-21-10-6-4-7-11-21)33-32(39)43-27-19-42-30-24(27)14-15-41-30/h4-13,20,23-28,30,36H,14-19H2,1-3H3,(H,33,39)(H,34,37)(H,35,38)/t23-,24-,25-,26-,27-,28-,30+/m0/s1
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 0.0740n/an/an/an/an/an/an/an/a



University of Massachusetts Medical School

Curated by ChEMBL


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

J Med Chem 63: 8296-8313 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00529
BindingDB Entry DOI: 10.7270/Q2959N46
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50504127
PNG
(CHEMBL4563518)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(CC)CC)S(=O)(=O)c1ccc(cc1)[C@@H](O)CO |r|
Show InChI InChI=1S/C31H44N2O9S/c1-3-21(4-2)17-33(43(38,39)24-12-10-23(11-13-24)28(36)19-34)18-27(35)26(16-22-8-6-5-7-9-22)32-31(37)42-29-20-41-30-25(29)14-15-40-30/h5-13,21,25-30,34-36H,3-4,14-20H2,1-2H3,(H,32,37)/t25-,26-,27+,28-,29-,30+/m0/s1
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 0.0740n/an/an/an/an/an/an/an/a



University of Massachusetts Medical School

Curated by ChEMBL


Assay Description
Inhibition of HIV1 NL4-3 protease I50V/A71V mutant expressed in Escherichia coli TAP-106 cells using EDANS/DABCYL-labelled 10-amino acid containing n...

J Med Chem 62: 8062-8079 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00838
BindingDB Entry DOI: 10.7270/Q26H4MQ1
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 [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1 |r|
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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 0.0750n/an/an/an/an/an/an/an/a



University of Massachusetts Medical School

Curated by ChEMBL


Assay Description
Inhibition of HIV1 NL4-3 protease I50V/A71V mutant expressed in Escherichia coli TAP-106 cells using EDANS/DABCYL-labelled 10-amino acid containing p...

J Med Chem 63: 8296-8313 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00529
BindingDB Entry DOI: 10.7270/Q2959N46
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM8125
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1 |r|
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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 0.0750n/an/an/an/an/an/an/an/a



University of Massachusetts Medical School

Curated by ChEMBL


Assay Description
Inhibition of HIV1 NL4-3 protease I50V/A71V mutant expressed in Escherichia coli TAP-106 cells using EDANS/DABCYL-labelled 10-amino acid containing n...

J Med Chem 62: 8062-8079 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00838
BindingDB Entry DOI: 10.7270/Q26H4MQ1
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM112656
PNG
((3R,3aS,6aR)-Hexahydrofuro[2,3-b]furan-3-yl ((2S,3...)
Show SMILES CC[C@H](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(CO)cc1
Show InChI InChI=1S/C29H40N2O8S/c1-3-20(2)16-31(40(35,36)23-11-9-22(18-32)10-12-23)17-26(33)25(15-21-7-5-4-6-8-21)30-29(34)39-27-19-38-28-24(27)13-14-37-28/h4-12,20,24-28,32-33H,3,13-19H2,1-2H3,(H,30,34)/t20-,24-,25-,26+,27-,28+/m0/s1
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 0.0800n/an/an/an/an/an/an/an/a



University of Massachusetts Medical School

Curated by ChEMBL


Assay Description
Inhibition of HIV1 NL4-3 protease I50V/A71V mutant expressed in Escherichia coli TAP-106 cells using EDANS/DABCYL-labelled 10-amino acid containing n...

J Med Chem 62: 8062-8079 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00838
BindingDB Entry DOI: 10.7270/Q26H4MQ1
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50504135
PNG
(CHEMBL4459766)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(cc1)[C@@H](O)CO |r|
Show InChI InChI=1S/C29H40N2O9S/c1-19(2)15-31(41(36,37)22-10-8-21(9-11-22)26(34)17-32)16-25(33)24(14-20-6-4-3-5-7-20)30-29(35)40-27-18-39-28-23(27)12-13-38-28/h3-11,19,23-28,32-34H,12-18H2,1-2H3,(H,30,35)/t23-,24-,25+,26-,27-,28+/m0/s1
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 0.0900n/an/an/an/an/an/an/an/a



University of Massachusetts Medical School

Curated by ChEMBL


Assay Description
Inhibition of HIV1 NL4-3 protease I50V/A71V mutant expressed in Escherichia coli TAP-106 cells using EDANS/DABCYL-labelled 10-amino acid containing n...

J Med Chem 62: 8062-8079 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00838
BindingDB Entry DOI: 10.7270/Q26H4MQ1
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50545795
PNG
(CHEMBL4641949)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OC)[C@H](C)CC)Cc1ccccc1 |r|
Show InChI InChI=1S/C33H45N3O8/c1-4-21(2)29(36-32(39)41-3)30(38)35-26(18-23-13-9-6-10-14-23)27(37)19-24(17-22-11-7-5-8-12-22)34-33(40)44-28-20-43-31-25(28)15-16-42-31/h5-14,21,24-29,31,37H,4,15-20H2,1-3H3,(H,34,40)(H,35,38)(H,36,39)/t21-,24+,25+,26+,27+,28+,29+,31-/m1/s1
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 0.0910n/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 protea...

J Med Chem 63: 8296-8313 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00529
BindingDB Entry DOI: 10.7270/Q2959N46
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50504126
PNG
(CHEMBL4472701)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(cc1)[C@@H](C)O |r|
Show InChI InChI=1S/C29H40N2O8S/c1-19(2)16-31(40(35,36)23-11-9-22(10-12-23)20(3)32)17-26(33)25(15-21-7-5-4-6-8-21)30-29(34)39-27-18-38-28-24(27)13-14-37-28/h4-12,19-20,24-28,32-33H,13-18H2,1-3H3,(H,30,34)/t20-,24+,25+,26-,27+,28-/m1/s1
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 0.0920n/an/an/an/an/an/an/an/a



University of Massachusetts Medical School

Curated by ChEMBL


Assay Description
Inhibition of HIV1 NL4-3 protease I50V/A71V mutant expressed in Escherichia coli TAP-106 cells using EDANS/DABCYL-labelled 10-amino acid containing n...

J Med Chem 62: 8062-8079 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00838
BindingDB Entry DOI: 10.7270/Q26H4MQ1
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50504132
PNG
(CHEMBL4441340)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(C[C@@H](C)CC)S(=O)(=O)c1ccc(cc1)[C@H](C)O |r|
Show InChI InChI=1S/C30H42N2O8S/c1-4-20(2)17-32(41(36,37)24-12-10-23(11-13-24)21(3)33)18-27(34)26(16-22-8-6-5-7-9-22)31-30(35)40-28-19-39-29-25(28)14-15-38-29/h5-13,20-21,25-29,33-34H,4,14-19H2,1-3H3,(H,31,35)/t20-,21-,25-,26-,27+,28-,29+/m0/s1
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 0.0930n/an/an/an/an/an/an/an/a



University of Massachusetts Medical School

Curated by ChEMBL


Assay Description
Inhibition of HIV1 NL4-3 protease I50V/A71V mutant expressed in Escherichia coli TAP-106 cells using EDANS/DABCYL-labelled 10-amino acid containing n...

J Med Chem 62: 8062-8079 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00838
BindingDB Entry DOI: 10.7270/Q26H4MQ1
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50504131
PNG
(CHEMBL4456326)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(C[C@@H](C)CC)S(=O)(=O)c1ccc(cc1)[C@@H](C)O |r|
Show InChI InChI=1S/C30H42N2O8S/c1-4-20(2)17-32(41(36,37)24-12-10-23(11-13-24)21(3)33)18-27(34)26(16-22-8-6-5-7-9-22)31-30(35)40-28-19-39-29-25(28)14-15-38-29/h5-13,20-21,25-29,33-34H,4,14-19H2,1-3H3,(H,31,35)/t20-,21+,25-,26-,27+,28-,29+/m0/s1
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 0.0950n/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
BindingDB Entry DOI: 10.7270/Q26H4MQ1
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50504135
PNG
(CHEMBL4459766)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(cc1)[C@@H](O)CO |r|
Show InChI InChI=1S/C29H40N2O9S/c1-19(2)15-31(41(36,37)22-10-8-21(9-11-22)26(34)17-32)16-25(33)24(14-20-6-4-3-5-7-20)30-29(35)40-27-18-39-28-23(27)12-13-38-28/h3-11,19,23-28,32-34H,12-18H2,1-2H3,(H,30,35)/t23-,24-,25+,26-,27-,28+/m0/s1
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 0.0980n/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
BindingDB Entry DOI: 10.7270/Q26H4MQ1
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50504130
PNG
(CHEMBL4570309)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(CC)CC)S(=O)(=O)c1ccc(cc1)[C@H](C)O |r|
Show InChI InChI=1S/C31H44N2O8S/c1-4-22(5-2)18-33(42(37,38)25-13-11-24(12-14-25)21(3)34)19-28(35)27(17-23-9-7-6-8-10-23)32-31(36)41-29-20-40-30-26(29)15-16-39-30/h6-14,21-22,26-30,34-35H,4-5,15-20H2,1-3H3,(H,32,36)/t21-,26-,27-,28+,29-,30+/m0/s1
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 0.102n/an/an/an/an/an/an/an/a



University of Massachusetts Medical School

Curated by ChEMBL


Assay Description
Inhibition of HIV1 NL4-3 protease I50V/A71V mutant expressed in Escherichia coli TAP-106 cells using EDANS/DABCYL-labelled 10-amino acid containing n...

J Med Chem 62: 8062-8079 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00838
BindingDB Entry DOI: 10.7270/Q26H4MQ1
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50504134
PNG
(CHEMBL4586167)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(CC)CC)S(=O)(=O)c1ccc(cc1)[C@@H](C)O |r|
Show InChI InChI=1S/C31H44N2O8S/c1-4-22(5-2)18-33(42(37,38)25-13-11-24(12-14-25)21(3)34)19-28(35)27(17-23-9-7-6-8-10-23)32-31(36)41-29-20-40-30-26(29)15-16-39-30/h6-14,21-22,26-30,34-35H,4-5,15-20H2,1-3H3,(H,32,36)/t21-,26+,27+,28-,29+,30-/m1/s1
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 0.107n/an/an/an/an/an/an/an/a



University of Massachusetts Medical School

Curated by ChEMBL


Assay Description
Inhibition of HIV1 NL4-3 protease I50V/A71V mutant expressed in Escherichia coli TAP-106 cells using EDANS/DABCYL-labelled 10-amino acid containing n...

J Med Chem 62: 8062-8079 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00838
BindingDB Entry DOI: 10.7270/Q26H4MQ1
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50504126
PNG
(CHEMBL4472701)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(cc1)[C@@H](C)O |r|
Show InChI InChI=1S/C29H40N2O8S/c1-19(2)16-31(40(35,36)23-11-9-22(10-12-23)20(3)32)17-26(33)25(15-21-7-5-4-6-8-21)30-29(34)39-27-18-38-28-24(27)13-14-37-28/h4-12,19-20,24-28,32-33H,13-18H2,1-3H3,(H,30,34)/t20-,24+,25+,26-,27+,28-/m1/s1
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 0.109n/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
BindingDB Entry DOI: 10.7270/Q26H4MQ1
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50504132
PNG
(CHEMBL4441340)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(C[C@@H](C)CC)S(=O)(=O)c1ccc(cc1)[C@H](C)O |r|
Show InChI InChI=1S/C30H42N2O8S/c1-4-20(2)17-32(41(36,37)24-12-10-23(11-13-24)21(3)33)18-27(34)26(16-22-8-6-5-7-9-22)31-30(35)40-28-19-39-29-25(28)14-15-38-29/h5-13,20-21,25-29,33-34H,4,14-19H2,1-3H3,(H,31,35)/t20-,21-,25-,26-,27+,28-,29+/m0/s1
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 0.111n/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
BindingDB Entry DOI: 10.7270/Q26H4MQ1
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50504131
PNG
(CHEMBL4456326)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(C[C@@H](C)CC)S(=O)(=O)c1ccc(cc1)[C@@H](C)O |r|
Show InChI InChI=1S/C30H42N2O8S/c1-4-20(2)17-32(41(36,37)24-12-10-23(11-13-24)21(3)33)18-27(34)26(16-22-8-6-5-7-9-22)31-30(35)40-28-19-39-29-25(28)14-15-38-29/h5-13,20-21,25-29,33-34H,4,14-19H2,1-3H3,(H,31,35)/t20-,21+,25-,26-,27+,28-,29+/m0/s1
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 0.132n/an/an/an/an/an/an/an/a



University of Massachusetts Medical School

Curated by ChEMBL


Assay Description
Inhibition of HIV1 NL4-3 protease I50V/A71V mutant expressed in Escherichia coli TAP-106 cells using EDANS/DABCYL-labelled 10-amino acid containing n...

J Med Chem 62: 8062-8079 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00838
BindingDB Entry DOI: 10.7270/Q26H4MQ1
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50504128
PNG
(CHEMBL4527553)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(CC)CC)S(=O)(=O)c1ccc(cc1)[C@H](O)CO |r|
Show InChI InChI=1S/C31H44N2O9S/c1-3-21(4-2)17-33(43(38,39)24-12-10-23(11-13-24)28(36)19-34)18-27(35)26(16-22-8-6-5-7-9-22)32-31(37)42-29-20-41-30-25(29)14-15-40-30/h5-13,21,25-30,34-36H,3-4,14-20H2,1-2H3,(H,32,37)/t25-,26-,27+,28+,29-,30+/m0/s1
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 0.134n/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
BindingDB Entry DOI: 10.7270/Q26H4MQ1
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50545790
PNG
(CHEMBL4644235)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OC)C1CCCC1 |r|
Show InChI InChI=1S/C34H45N3O8/c1-42-33(40)37-30(24-14-8-9-15-24)31(39)35-25(18-22-10-4-2-5-11-22)20-28(38)27(19-23-12-6-3-7-13-23)36-34(41)45-29-21-44-32-26(29)16-17-43-32/h2-7,10-13,24-30,32,38H,8-9,14-21H2,1H3,(H,35,39)(H,36,41)(H,37,40)/t25-,26-,27-,28-,29-,30-,32+/m0/s1
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 0.161n/an/an/an/an/an/an/an/a



University of Massachusetts Medical School

Curated by ChEMBL


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

J Med Chem 63: 8296-8313 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00529
BindingDB Entry DOI: 10.7270/Q2959N46
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50545794
PNG
(CHEMBL4648539)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OC)[C@@H](C)CC)Cc1ccccc1 |r|
Show InChI InChI=1S/C33H45N3O8/c1-4-21(2)29(36-32(39)41-3)30(38)35-26(18-23-13-9-6-10-14-23)27(37)19-24(17-22-11-7-5-8-12-22)34-33(40)44-28-20-43-31-25(28)15-16-42-31/h5-14,21,24-29,31,37H,4,15-20H2,1-3H3,(H,34,40)(H,35,38)(H,36,39)/t21-,24-,25-,26-,27-,28-,29-,31+/m0/s1
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 0.198n/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 protea...

J Med Chem 63: 8296-8313 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00529
BindingDB Entry DOI: 10.7270/Q2959N46
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50545785
PNG
(CHEMBL4636562)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)Cc1ccccc1 |r|
Show InChI InChI=1S/C33H45N3O8/c1-33(2,3)28(36-31(39)41-4)29(38)35-25(18-22-13-9-6-10-14-22)26(37)19-23(17-21-11-7-5-8-12-21)34-32(40)44-27-20-43-30-24(27)15-16-42-30/h5-14,23-28,30,37H,15-20H2,1-4H3,(H,34,40)(H,35,38)(H,36,39)/t23-,24-,25-,26-,27-,28+,30+/m0/s1
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 0.208n/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 protea...

J Med Chem 63: 8296-8313 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00529
BindingDB Entry DOI: 10.7270/Q2959N46
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50504129
PNG
(CHEMBL4521688)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(C[C@@H](C)CC)S(=O)(=O)c1ccc(cc1)[C@@H](O)CO |r|
Show InChI InChI=1S/C30H42N2O9S/c1-3-20(2)16-32(42(37,38)23-11-9-22(10-12-23)27(35)18-33)17-26(34)25(15-21-7-5-4-6-8-21)31-30(36)41-28-19-40-29-24(28)13-14-39-29/h4-12,20,24-29,33-35H,3,13-19H2,1-2H3,(H,31,36)/t20-,24-,25-,26+,27-,28-,29+/m0/s1
PDB

UniProtKB/TrEMBL

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 0.216n/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
BindingDB Entry DOI: 10.7270/Q26H4MQ1
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50504128
PNG
(CHEMBL4527553)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(CC)CC)S(=O)(=O)c1ccc(cc1)[C@H](O)CO |r|
Show InChI InChI=1S/C31H44N2O9S/c1-3-21(4-2)17-33(43(38,39)24-12-10-23(11-13-24)28(36)19-34)18-27(35)26(16-22-8-6-5-7-9-22)32-31(37)42-29-20-41-30-25(29)14-15-40-30/h5-13,21,25-30,34-36H,3-4,14-20H2,1-2H3,(H,32,37)/t25-,26-,27+,28+,29-,30+/m0/s1
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UniProtKB/TrEMBL

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 0.220n/an/an/an/an/an/an/an/a



University of Massachusetts Medical School

Curated by ChEMBL


Assay Description
Inhibition of HIV1 NL4-3 protease I50V/A71V mutant expressed in Escherichia coli TAP-106 cells using EDANS/DABCYL-labelled 10-amino acid containing n...

J Med Chem 62: 8062-8079 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00838
BindingDB Entry DOI: 10.7270/Q26H4MQ1
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50545789
PNG
(CHEMBL4648875)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OC)C1CCCC1)Cc1ccccc1 |r|
Show InChI InChI=1S/C34H45N3O8/c1-42-33(40)37-30(24-14-8-9-15-24)31(39)36-27(19-23-12-6-3-7-13-23)28(38)20-25(18-22-10-4-2-5-11-22)35-34(41)45-29-21-44-32-26(29)16-17-43-32/h2-7,10-13,24-30,32,38H,8-9,14-21H2,1H3,(H,35,41)(H,36,39)(H,37,40)/t25-,26-,27-,28-,29-,30-,32+/m0/s1
PDB
MMDB

UniProtKB/SwissProt

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 0.235n/an/an/an/an/an/an/an/a



University of Massachusetts Medical School

Curated by ChEMBL


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

J Med Chem 63: 8296-8313 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00529
BindingDB Entry DOI: 10.7270/Q2959N46
More data for this
Ligand-Target Pair
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