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Compile Data Set for Download or QSAR

Found 27 hits with Last Name = 'chapsal' and Initial = 'bd'   
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
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50484842
PNG
(CHEMBL1958482 | GRL-0249A)
Show SMILES [H][C@@]12C[C@@H](C[C@]1([H])[C@@H](CO2)NC(=O)OC)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C31H43N3O9S/c1-20(2)17-34(44(38,39)24-12-10-22(40-3)11-13-24)18-28(35)26(14-21-8-6-5-7-9-21)32-31(37)43-23-15-25-27(33-30(36)41-4)19-42-29(25)16-23/h5-13,20,23,25-29,35H,14-19H2,1-4H3,(H,32,37)(H,33,36)/t23-,25-,26+,27-,28-,29-/m1/s1
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UniProtKB/TrEMBL

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 0.00180n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease using hexapeptide Ac-Thr-Ile-Nle-Nle-Gln-Arg-NH2 as substrate by fluorimetric assay

Bioorg Med Chem Lett 22: 2308-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.061
BindingDB Entry DOI: 10.7270/Q2B85C0X
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50483336
PNG
(CHEMBL1651153 | GRL-0476)
Show SMILES [H][C@@]12CCO[C@]1([H])OCC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
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 1 (HIV-1))		BDBM50484847
PNG
(CHEMBL1958483 | GRL-0289A)
Show SMILES [H][C@@]12C[C@@H](C[C@]1([H])[C@H](CO2)NC(=O)OC)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C31H43N3O9S/c1-20(2)17-34(44(38,39)24-12-10-22(40-3)11-13-24)18-28(35)26(14-21-8-6-5-7-9-21)32-31(37)43-23-15-25-27(33-30(36)41-4)19-42-29(25)16-23/h5-13,20,23,25-29,35H,14-19H2,1-4H3,(H,32,37)(H,33,36)/t23-,25-,26+,27+,28-,29-/m1/s1
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 0.00400n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease using hexapeptide Ac-Thr-Ile-Nle-Nle-Gln-Arg-NH2 as substrate by fluorimetric assay

Bioorg Med Chem Lett 22: 2308-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.061
BindingDB Entry DOI: 10.7270/Q2B85C0X
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50484190
PNG
(CHEMBL1817686)
Show SMILES [H][C@@]12C[C@@H](C[C@]1([H])[C@@H](O)CO2)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
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 [H][C@@]12CCC[C@H](OC(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(OC)cc3)[C@]1([H])CCO2 |r|
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))		BDBM50484193
PNG
(CHEMBL1819294)
Show SMILES [H][C@@]12C[C@@H](C[C@]1([H])[C@@H](O)CO2)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1 |r|
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
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50484191
PNG
(CHEMBL1819295)
Show SMILES [H][C@@]12C[C@@H](C[C@]1([H])[C@H](CO2)OC)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
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))		BDBM50484845
PNG
(CHEMBL1958480)
Show SMILES [H][C@@]12C[C@@H](C[C@]1([H])[C@@H](CO2)NC(C)=O)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C31H43N3O8S/c1-20(2)17-34(43(38,39)25-12-10-23(40-4)11-13-25)18-29(36)27(14-22-8-6-5-7-9-22)33-31(37)42-24-15-26-28(32-21(3)35)19-41-30(26)16-24/h5-13,20,24,26-30,36H,14-19H2,1-4H3,(H,32,35)(H,33,37)/t24-,26-,27+,28-,29-,30-/m1/s1
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 0.00740n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease using hexapeptide Ac-Thr-Ile-Nle-Nle-Gln-Arg-NH2 as substrate by fluorimetric assay

Bioorg Med Chem Lett 22: 2308-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.061
BindingDB Entry DOI: 10.7270/Q2B85C0X
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50484841
PNG
(CHEMBL1958481)
Show SMILES [H][C@@]12C[C@@H](C[C@]1([H])[C@H](CO2)NC(C)=O)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C31H43N3O8S/c1-20(2)17-34(43(38,39)25-12-10-23(40-4)11-13-25)18-29(36)27(14-22-8-6-5-7-9-22)33-31(37)42-24-15-26-28(32-21(3)35)19-41-30(26)16-24/h5-13,20,24,26-30,36H,14-19H2,1-4H3,(H,32,35)(H,33,37)/t24-,26-,27+,28+,29-,30-/m1/s1
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 0.00750n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease using hexapeptide Ac-Thr-Ile-Nle-Nle-Gln-Arg-NH2 as substrate by fluorimetric assay

Bioorg Med Chem Lett 22: 2308-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.061
BindingDB Entry DOI: 10.7270/Q2B85C0X
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50483334
PNG
(CHEMBL1651160)
Show SMILES [H][C@@]12CCO[C@]1([H])OCC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C28H39N3O7S/c1-19(2)17-31(39(34,35)22-10-8-21(29)9-11-22)18-25(32)24(16-20-6-4-3-5-7-20)30-28(33)38-26-13-15-37-27-23(26)12-14-36-27/h3-11,19,23-27,32H,12-18,29H2,1-2H3,(H,30,33)/t23-,24-,25+,26-,27+/m0/s1
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 0.0100n/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))		BDBM50484196
PNG
(CHEMBL1819297)
Show SMILES [H][C@@]12C[C@@H](C[C@]1([H])[C@@H](C)CO2)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C30H42N2O7S/c1-20(2)17-32(40(35,36)25-12-10-23(37-4)11-13-25)18-28(33)27(14-22-8-6-5-7-9-22)31-30(34)39-24-15-26-21(3)19-38-29(26)16-24/h5-13,20-21,24,26-29,33H,14-19H2,1-4H3,(H,31,34)/t21-,24+,26+,27-,28+,29+/m0/s1
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 0.0170n/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))		BDBM50484844
PNG
(CHEMBL1958486)
Show SMILES [H][C@@]12C[C@@H](C[C@]1([H])[C@H](CO2)OC(=O)N(C)C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C32H45N3O9S/c1-21(2)18-35(45(39,40)25-13-11-23(41-5)12-14-25)19-28(36)27(15-22-9-7-6-8-10-22)33-31(37)43-24-16-26-29(17-24)42-20-30(26)44-32(38)34(3)4/h6-14,21,24,26-30,36H,15-20H2,1-5H3,(H,33,37)/t24-,26+,27+,28-,29-,30+/m1/s1
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 0.0200n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease using hexapeptide Ac-Thr-Ile-Nle-Nle-Gln-Arg-NH2 as substrate by fluorimetric assay

Bioorg Med Chem Lett 22: 2308-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.061
BindingDB Entry DOI: 10.7270/Q2B85C0X
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50484843
PNG
(CHEMBL1958484)
Show SMILES [H][C@@]12C[C@@H](C[C@]1([H])[C@@H](CO2)NS(C)(=O)=O)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C30H43N3O9S2/c1-20(2)17-33(44(38,39)24-12-10-22(40-3)11-13-24)18-28(34)26(14-21-8-6-5-7-9-21)31-30(35)42-23-15-25-27(32-43(4,36)37)19-41-29(25)16-23/h5-13,20,23,25-29,32,34H,14-19H2,1-4H3,(H,31,35)/t23-,25-,26+,27-,28-,29-/m1/s1
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 0.0320n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease using hexapeptide Ac-Thr-Ile-Nle-Nle-Gln-Arg-NH2 as substrate by fluorimetric assay

Bioorg Med Chem Lett 22: 2308-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.061
BindingDB Entry DOI: 10.7270/Q2B85C0X
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50484189
PNG
(CHEMBL1819292)
Show SMILES [H][C@@]12C[C@@H](C[C@]1([H])[C@H](O)CO2)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(CO)cc1 |r|
Show InChI InChI=1S/C29H40N2O8S/c1-19(2)15-31(40(36,37)23-10-8-21(17-32)9-11-23)16-26(33)25(12-20-6-4-3-5-7-20)30-29(35)39-22-13-24-27(34)18-38-28(24)14-22/h3-11,19,22,24-28,32-34H,12-18H2,1-2H3,(H,30,35)/t22-,24-,25+,26-,27-,28-/m1/s1
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 0.0600n/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))		BDBM50483337
PNG
(CHEMBL1651154)
Show SMILES [H][C@]12CCO[C@@]1([H])OCC[C@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
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+/m1/s1
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 0.0680n/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))		BDBM50484197
PNG
(CHEMBL1819290)
Show SMILES [H][C@@]12C[C@@H](C[C@]1([H])[C@H](O)CO2)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
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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 0.0770n/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))		BDBM50484188
PNG
(CHEMBL1819291)
Show SMILES [H][C@@]12C[C@@H](C[C@]1([H])[C@H](O)CO2)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1 |r|
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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 0.0790n/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))		BDBM50483335
PNG
(CHEMBL1651161)
Show SMILES [H][C@@]12CCO[C@]1([H])OCC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(CO)cc1 |r|
Show InChI InChI=1S/C29H40N2O8S/c1-20(2)17-31(40(35,36)23-10-8-22(19-32)9-11-23)18-26(33)25(16-21-6-4-3-5-7-21)30-29(34)39-27-13-15-38-28-24(27)12-14-37-28/h3-11,20,24-28,32-33H,12-19H2,1-2H3,(H,30,34)/t24-,25-,26+,27-,28+/m0/s1
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 0.0850n/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))		BDBM50483341
PNG
(CHEMBL1651159)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H](C2)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C29H40N2O8S/c1-20(2)17-31(40(34,35)25-11-9-23(36-3)10-12-25)18-27(32)26(15-21-7-5-4-6-8-21)30-29(33)39-24-16-22-13-14-37-28(22)38-19-24/h4-12,20,22,24,26-28,32H,13-19H2,1-3H3,(H,30,33)/t22-,24+,26-,27+,28+/m0/s1
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 0.110n/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))		BDBM50484198
PNG
(CHEMBL1819296)
Show SMILES [H][C@@]12C[C@@H](C[C@]1([H])[C@H](C)CO2)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C30H42N2O7S/c1-20(2)17-32(40(35,36)25-12-10-23(37-4)11-13-25)18-28(33)27(14-22-8-6-5-7-9-22)31-30(34)39-24-15-26-21(3)19-38-29(26)16-24/h5-13,20-21,24,26-29,33H,14-19H2,1-4H3,(H,31,34)/t21-,24-,26-,27+,28-,29-/m1/s1
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 0.160n/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))		BDBM50484846
PNG
(CHEMBL1958485)
Show SMILES [H][C@@]12C[C@@H](C[C@]1([H])[C@H](CO2)NS(C)(=O)=O)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C30H43N3O9S2/c1-20(2)17-33(44(38,39)24-12-10-22(40-3)11-13-24)18-28(34)26(14-21-8-6-5-7-9-21)31-30(35)42-23-15-25-27(32-43(4,36)37)19-41-29(25)16-23/h5-13,20,23,25-29,32,34H,14-19H2,1-4H3,(H,31,35)/t23-,25-,26+,27+,28-,29-/m1/s1
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 0.180n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease using hexapeptide Ac-Thr-Ile-Nle-Nle-Gln-Arg-NH2 as substrate by fluorimetric assay

Bioorg Med Chem Lett 22: 2308-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.061
BindingDB Entry DOI: 10.7270/Q2B85C0X
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50484195
PNG
(CHEMBL1819293)
Show SMILES [H][C@@]12C[C@@H](C[C@]1([H])[C@@H](CO2)OC)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
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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 0.390n/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))		BDBM50484194
PNG
(CHEMBL1819289)
Show SMILES [H][C@@]12C[C@@H](C[C@]1([H])C(=O)CO2)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C29H38N2O8S/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/h4-12,19,22,24-26,28,32H,13-18H2,1-3H3,(H,30,34)/t22-,24-,25+,26-,28-/m1/s1
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 0.950n/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))		BDBM50483342
PNG
(CHEMBL1651156)
Show SMILES [H][C@]12CCC[C@@]1([H])[C@H](CCO2)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
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)39-29-16-17-38-28-11-7-10-25(28)29/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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 1.40n/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))		BDBM50483339
PNG
(CHEMBL1651158)
Show SMILES [H][C@]12COC[C@@]1([H])[C@H](CCO2)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C29H40N2O8S/c1-20(2)16-31(40(34,35)23-11-9-22(36-3)10-12-23)17-26(32)25(15-21-7-5-4-6-8-21)30-29(33)39-27-13-14-38-28-19-37-18-24(27)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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 5.30n/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))		BDBM50483340
PNG
(CHEMBL1651157)
Show SMILES [H][C@]12CCC[C@@]1([H])[C@H](CCC2)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C31H44N2O6S/c1-22(2)20-33(40(36,37)26-17-15-25(38-3)16-18-26)21-29(34)28(19-23-9-5-4-6-10-23)32-31(35)39-30-14-8-12-24-11-7-13-27(24)30/h4-6,9-10,15-18,22,24,27-30,34H,7-8,11-14,19-21H2,1-3H3,(H,32,35)/t24-,27-,28+,29-,30+/m1/s1
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 9n/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))		BDBM50484192
PNG
(CHEMBL1819298)
Show SMILES [H][C@@]12C[C@@H](C[C@]1([H])[C@@H](CO2)N(C)C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C31H45N3O7S/c1-21(2)18-34(42(37,38)25-13-11-23(39-5)12-14-25)19-29(35)27(15-22-9-7-6-8-10-22)32-31(36)41-24-16-26-28(33(3)4)20-40-30(26)17-24/h6-14,21,24,26-30,35H,15-20H2,1-5H3,(H,32,36)/t24-,26-,27+,28-,29-,30-/m1/s1
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 13n/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