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PubMed code 26107245

Compile data set for download or QSAR
Found 12 hits of Enzyme Inhibition Constant Data   
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))		BDBM50498326
PNG
(CHEMBL3581674)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1cccc(c1)-c1ccccc1OC)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C35H44N2O9S/c1-23(2)20-37(47(40,41)27-14-12-26(42-3)13-15-27)21-31(38)30(36-35(39)46-33-22-45-34-29(33)16-17-44-34)19-24-8-7-9-25(18-24)28-10-5-6-11-32(28)43-4/h5-15,18,23,29-31,33-34,38H,16-17,19-22H2,1-4H3,(H,36,39)/t29-,30-,31+,33-,34+/m0/s1
PDB

UniProtKB/TrEMBL

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 0.0120n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV1 protease

J Med Chem 58: 5334-43 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00676
BindingDB Entry DOI: 10.7270/Q2KK9FT9
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50498327
PNG
(CHEMBL3581664)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1cccc(c1)-c1cccc(OC)c1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C35H44N2O9S/c1-23(2)20-37(47(40,41)29-13-11-27(42-3)12-14-29)21-32(38)31(36-35(39)46-33-22-45-34-30(33)15-16-44-34)18-24-7-5-8-25(17-24)26-9-6-10-28(19-26)43-4/h5-14,17,19,23,30-34,38H,15-16,18,20-22H2,1-4H3,(H,36,39)/t30-,31-,32+,33-,34+/m0/s1
PDB

UniProtKB/TrEMBL

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 0.0140n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV1 protease

J Med Chem 58: 5334-43 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00676
BindingDB Entry DOI: 10.7270/Q2KK9FT9
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50498324
PNG
(CHEMBL3581666)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1cccc(c1)-c1cc(OC)cc(OC)c1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C36H46N2O10S/c1-23(2)20-38(49(41,42)30-11-9-27(43-3)10-12-30)21-33(39)32(37-36(40)48-34-22-47-35-31(34)13-14-46-35)16-24-7-6-8-25(15-24)26-17-28(44-4)19-29(18-26)45-5/h6-12,15,17-19,23,31-35,39H,13-14,16,20-22H2,1-5H3,(H,37,40)/t31-,32-,33+,34-,35+/m0/s1
PDB

UniProtKB/TrEMBL

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 0.0140n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV1 protease

J Med Chem 58: 5334-43 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00676
BindingDB Entry DOI: 10.7270/Q2KK9FT9
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50498328
PNG
(CHEMBL3581663)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1cccc(c1)-c1c(OC)cccc1OC)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C36H46N2O10S/c1-23(2)20-38(49(41,42)27-14-12-26(43-3)13-15-27)21-30(39)29(37-36(40)48-33-22-47-35-28(33)16-17-46-35)19-24-8-6-9-25(18-24)34-31(44-4)10-7-11-32(34)45-5/h6-15,18,23,28-30,33,35,39H,16-17,19-22H2,1-5H3,(H,37,40)/t28-,29-,30+,33-,35+/m0/s1
PDB

UniProtKB/TrEMBL

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 0.0250n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV1 protease

J Med Chem 58: 5334-43 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00676
BindingDB Entry DOI: 10.7270/Q2KK9FT9
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50498325
PNG
(CHEMBL3581665)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1cccc(c1)-c1cc(C)cc(C)c1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C36H46N2O8S/c1-23(2)20-38(47(41,42)30-11-9-29(43-5)10-12-30)21-33(39)32(37-36(40)46-34-22-45-35-31(34)13-14-44-35)19-26-7-6-8-27(18-26)28-16-24(3)15-25(4)17-28/h6-12,15-18,23,31-35,39H,13-14,19-22H2,1-5H3,(H,37,40)/t31-,32-,33+,34-,35+/m0/s1
PDB

UniProtKB/TrEMBL

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 0.450n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV1 protease

J Med Chem 58: 5334-43 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00676
BindingDB Entry DOI: 10.7270/Q2KK9FT9
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50498331
PNG
(CHEMBL3581669)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1cccc(c1)-c1cc(OC)cc(OC)c1)NC(=O)O[C@H]1CCOC1 |r|
Show InChI InChI=1S/C34H44N2O9S/c1-23(2)20-36(46(39,40)31-11-9-27(41-3)10-12-31)21-33(37)32(35-34(38)45-28-13-14-44-22-28)16-24-7-6-8-25(15-24)26-17-29(42-4)19-30(18-26)43-5/h6-12,15,17-19,23,28,32-33,37H,13-14,16,20-22H2,1-5H3,(H,35,38)/t28-,32-,33+/m0/s1
PDB

UniProtKB/TrEMBL

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 0.580n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV1 protease

J Med Chem 58: 5334-43 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00676
BindingDB Entry DOI: 10.7270/Q2KK9FT9
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50498320
PNG
(CHEMBL3581667)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1cccc(c1)-c1cc(C)cc(C)c1)NC(=O)O[C@H]1CCOC1 |r|
Show InChI InChI=1S/C34H44N2O7S/c1-23(2)20-36(44(39,40)31-11-9-29(41-5)10-12-31)21-33(37)32(35-34(38)43-30-13-14-42-22-30)19-26-7-6-8-27(18-26)28-16-24(3)15-25(4)17-28/h6-12,15-18,23,30,32-33,37H,13-14,19-22H2,1-5H3,(H,35,38)/t30-,32-,33+/m0/s1
PDB

UniProtKB/TrEMBL

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 0.630n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV1 protease

J Med Chem 58: 5334-43 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00676
BindingDB Entry DOI: 10.7270/Q2KK9FT9
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50498330
PNG
(CHEMBL3581673)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1cccc(c1)-c1cc(OC)cc(OC)c1)NC(=O)OC(C)(C)C |r|
Show InChI InChI=1S/C34H46N2O8S/c1-23(2)21-36(45(39,40)30-14-12-27(41-6)13-15-30)22-32(37)31(35-33(38)44-34(3,4)5)17-24-10-9-11-25(16-24)26-18-28(42-7)20-29(19-26)43-8/h9-16,18-20,23,31-32,37H,17,21-22H2,1-8H3,(H,35,38)/t31-,32+/m0/s1
PDB

UniProtKB/TrEMBL

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 0.820n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV1 protease

J Med Chem 58: 5334-43 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00676
BindingDB Entry DOI: 10.7270/Q2KK9FT9
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50498323
PNG
(CHEMBL3581668)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1cccc(c1)-c1cccc(OC)c1)NC(=O)O[C@H]1CCOC1 |r|
Show InChI InChI=1S/C33H42N2O8S/c1-23(2)20-35(44(38,39)30-13-11-27(40-3)12-14-30)21-32(36)31(34-33(37)43-29-15-16-42-22-29)18-24-7-5-8-25(17-24)26-9-6-10-28(19-26)41-4/h5-14,17,19,23,29,31-32,36H,15-16,18,20-22H2,1-4H3,(H,34,37)/t29-,31-,32+/m0/s1
PDB

UniProtKB/TrEMBL

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 1.5n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV1 protease

J Med Chem 58: 5334-43 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00676
BindingDB Entry DOI: 10.7270/Q2KK9FT9
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50498321
PNG
(CHEMBL3581672)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1cccc(c1)-c1ccc2OCOc2c1)NC(=O)OC(C)(C)C |r|
Show InChI InChI=1S/C33H42N2O8S/c1-22(2)19-35(44(38,39)27-13-11-26(40-6)12-14-27)20-29(36)28(34-32(37)43-33(3,4)5)17-23-8-7-9-24(16-23)25-10-15-30-31(18-25)42-21-41-30/h7-16,18,22,28-29,36H,17,19-21H2,1-6H3,(H,34,37)/t28-,29+/m0/s1
PDB

UniProtKB/TrEMBL

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 18n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV1 protease

J Med Chem 58: 5334-43 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00676
BindingDB Entry DOI: 10.7270/Q2KK9FT9
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50498329
PNG
(CHEMBL3581670)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1cccc(c1)-c1cc(C)cc(C)c1)NC(=O)OC(C)(C)C |r|
Show InChI InChI=1S/C34H46N2O6S/c1-23(2)21-36(43(39,40)30-14-12-29(41-8)13-15-30)22-32(37)31(35-33(38)42-34(5,6)7)20-26-10-9-11-27(19-26)28-17-24(3)16-25(4)18-28/h9-19,23,31-32,37H,20-22H2,1-8H3,(H,35,38)/t31-,32+/m0/s1
PDB

UniProtKB/TrEMBL

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 49n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV1 protease

J Med Chem 58: 5334-43 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00676
BindingDB Entry DOI: 10.7270/Q2KK9FT9
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50498322
PNG
(CHEMBL3581671)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1cccc(c1)-c1cc(OC(F)(F)F)cc(OC(F)(F)F)c1)NC(=O)OC(C)(C)C |r|
Show InChI InChI=1S/C34H40F6N2O8S/c1-21(2)19-42(51(45,46)28-12-10-25(47-6)11-13-28)20-30(43)29(41-31(44)50-32(3,4)5)15-22-8-7-9-23(14-22)24-16-26(48-33(35,36)37)18-27(17-24)49-34(38,39)40/h7-14,16-18,21,29-30,43H,15,19-20H2,1-6H3,(H,41,44)/t29-,30+/m0/s1
PDB

UniProtKB/TrEMBL

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 93n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV1 protease

J Med Chem 58: 5334-43 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00676
BindingDB Entry DOI: 10.7270/Q2KK9FT9
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%