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Compile Data Set for Download or QSAR

Found 57 hits Enz. Inhib. hit(s) with all data for entry = 50004452   
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))
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))
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))
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))
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))
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
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50483093
PNG
(CHEMBL1276090)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1cccc(c1)[N+]([O-])=O)S(=O)(=O)c1ccc2ncsc2c1
Show InChI InChI=1S/C31H33N5O8S2/c1-20(2)16-34(46(42,43)24-11-12-25-29(15-24)45-19-32-25)17-27(37)26(13-21-7-4-3-5-8-21)33-30(38)28-18-35(31(39)44-28)22-9-6-10-23(14-22)36(40)41/h3-12,14-15,19-20,26-28,37H,13,16-18H2,1-2H3,(H,33,38)/t26-,27+,28-/m0/s1
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0.0150n/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))
BDBM50483096
PNG
(CHEMBL1276083)
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)c1ccc2ncsc2c1
Show InChI InChI=1S/C33H36N4O7S2/c1-21(2)17-36(46(42,43)26-12-13-27-31(16-26)45-20-34-27)18-29(39)28(14-23-8-5-4-6-9-23)35-32(40)30-19-37(33(41)44-30)25-11-7-10-24(15-25)22(3)38/h4-13,15-16,20-21,28-30,39H,14,17-19H2,1-3H3,(H,35,40)/t28-,29+,30-/m0/s1
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0.0150n/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))
BDBM50483085
PNG
(CHEMBL1276076)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1cccc(c1)C(F)(F)F)S(=O)(=O)c1ccc2ncsc2c1
Show InChI InChI=1S/C32H33F3N4O6S2/c1-20(2)16-38(47(43,44)24-11-12-25-29(15-24)46-19-36-25)17-27(40)26(13-21-7-4-3-5-8-21)37-30(41)28-18-39(31(42)45-28)23-10-6-9-22(14-23)32(33,34)35/h3-12,14-15,19-20,26-28,40H,13,16-18H2,1-2H3,(H,37,41)/t26-,27+,28-/m0/s1
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0.0160n/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))
BDBM50483111
PNG
(CHEMBL1276091)
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(N)c1
Show InChI InChI=1S/C31H38N4O7S/c1-21(2)18-34(43(39,40)26-14-12-25(41-3)13-15-26)19-28(36)27(16-22-8-5-4-6-9-22)33-30(37)29-20-35(31(38)42-29)24-11-7-10-23(32)17-24/h4-15,17,21,27-29,36H,16,18-20,32H2,1-3H3,(H,33,37)/t27-,28+,29-/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 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))
BDBM50483091
PNG
(CHEMBL1276086)
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)c1ccc2OCOc2c1
Show InChI InChI=1S/C32H37N3O10S2/c1-21(2)17-34(47(41,42)25-12-13-28-29(16-25)44-20-43-28)18-27(36)26(14-22-8-5-4-6-9-22)33-31(37)30-19-35(32(38)45-30)23-10-7-11-24(15-23)46(3,39)40/h4-13,15-16,21,26-27,30,36H,14,17-20H2,1-3H3,(H,33,37)/t26-,27+,30-/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 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))
BDBM50483099
PNG
(CHEMBL1276099)
Show SMILES COC(=O)Nc1cccc(c1)N1C[C@H](OC1=O)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2ncsc2c1
Show InChI InChI=1S/C33H37N5O8S2/c1-21(2)17-37(48(43,44)25-12-13-26-30(16-25)47-20-34-26)18-28(39)27(14-22-8-5-4-6-9-22)36-31(40)29-19-38(33(42)46-29)24-11-7-10-23(15-24)35-32(41)45-3/h4-13,15-16,20-21,27-29,39H,14,17-19H2,1-3H3,(H,35,41)(H,36,40)/t27-,28+,29-/m0/s1
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0.0260n/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))
BDBM50483088
PNG
(CHEMBL1276081)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1cccc(OC(F)(F)F)c1)S(=O)(=O)c1ccc2ncsc2c1
Show InChI InChI=1S/C32H33F3N4O7S2/c1-20(2)16-38(48(43,44)24-11-12-25-29(15-24)47-19-36-25)17-27(40)26(13-21-7-4-3-5-8-21)37-30(41)28-18-39(31(42)45-28)22-9-6-10-23(14-22)46-32(33,34)35/h3-12,14-15,19-20,26-28,40H,13,16-18H2,1-2H3,(H,37,41)/t26-,27+,28-/m0/s1
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0.0260n/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))
BDBM50483110
PNG
(CHEMBL1276052)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1ccccc1)S(=O)(=O)c1ccc2ncsc2c1
Show InChI InChI=1S/C31H34N4O6S2/c1-21(2)17-34(43(39,40)24-13-14-25-29(16-24)42-20-32-25)18-27(36)26(15-22-9-5-3-6-10-22)33-30(37)28-19-35(31(38)41-28)23-11-7-4-8-12-23/h3-14,16,20-21,26-28,36H,15,17-19H2,1-2H3,(H,33,37)/t26-,27+,28-/m0/s1
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0.0330n/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))
BDBM50483090
PNG
(CHEMBL1276085)
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)S(C)(=O)=O
Show InChI InChI=1S/C32H39N3O9S2/c1-22(2)19-34(46(41,42)26-15-13-25(43-3)14-16-26)20-29(36)28(17-23-9-6-5-7-10-23)33-31(37)30-21-35(32(38)44-30)24-11-8-12-27(18-24)45(4,39)40/h5-16,18,22,28-30,36H,17,19-21H2,1-4H3,(H,33,37)/t28-,29+,30-/m0/s1
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0.0490n/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))
BDBM50483067
PNG
(CHEMBL1276095)
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)c1ccc2OCOc2c1
Show InChI InChI=1S/C33H38N4O9S/c1-21(2)17-36(47(42,43)26-12-13-29-30(16-26)45-20-44-29)18-28(39)27(14-23-8-5-4-6-9-23)35-32(40)31-19-37(33(41)46-31)25-11-7-10-24(15-25)34-22(3)38/h4-13,15-16,21,27-28,31,39H,14,17-20H2,1-3H3,(H,34,38)(H,35,40)/t27-,28+,31-/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 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))
BDBM50483076
PNG
(CHEMBL1276061)
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(F)cc1F
Show InChI InChI=1S/C31H35F2N3O7S/c1-20(2)17-35(44(40,41)24-12-10-23(42-3)11-13-24)18-28(37)26(15-21-7-5-4-6-8-21)34-30(38)29-19-36(31(39)43-29)27-14-9-22(32)16-25(27)33/h4-14,16,20,26,28-29,37H,15,17-19H2,1-3H3,(H,34,38)/t26-,28+,29-/m0/s1
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0.0630n/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))
BDBM50483113
PNG
(CHEMBL1276070)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1ccc(cc1)C(C)=O)S(=O)(=O)c1ccc2ncsc2c1
Show InChI InChI=1S/C33H36N4O7S2/c1-21(2)17-36(46(42,43)26-13-14-27-31(16-26)45-20-34-27)18-29(39)28(15-23-7-5-4-6-8-23)35-32(40)30-19-37(33(41)44-30)25-11-9-24(10-12-25)22(3)38/h4-14,16,20-21,28-30,39H,15,17-19H2,1-3H3,(H,35,40)/t28-,29+,30-/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 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))
BDBM50483104
PNG
(CHEMBL1276072)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1cccc(F)c1)S(=O)(=O)c1ccc2ncsc2c1
Show InChI InChI=1S/C31H33FN4O6S2/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,13,16-18H2,1-2H3,(H,34,38)/t26-,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 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))
BDBM50483073
PNG
(CHEMBL1276057)
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)c1ccccc1C(F)(F)F
Show InChI InChI=1S/C32H36F3N3O7S/c1-21(2)18-37(46(42,43)24-15-13-23(44-3)14-16-24)19-28(39)26(17-22-9-5-4-6-10-22)36-30(40)29-20-38(31(41)45-29)27-12-8-7-11-25(27)32(33,34)35/h4-16,21,26,28-29,39H,17-20H2,1-3H3,(H,36,40)/t26-,28+,29-/m0/s1
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0.0860n/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))
BDBM50483074
PNG
(CHEMBL1233804)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1ccccc1C(F)(F)F)S(=O)(=O)c1ccc2ncsc2c1
Show InChI InChI=1S/C32H33F3N4O6S2/c1-20(2)16-38(47(43,44)22-12-13-24-29(15-22)46-19-36-24)17-27(40)25(14-21-8-4-3-5-9-21)37-30(41)28-18-39(31(42)45-28)26-11-7-6-10-23(26)32(33,34)35/h3-13,15,19-20,25,27-28,40H,14,16-18H2,1-2H3,(H,37,41)/t25-,27+,28-/m0/s1
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0.0970n/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))
BDBM12884
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)c1ccccc1
Show InChI InChI=1S/C31H37N3O7S/c1-22(2)19-33(42(38,39)26-16-14-25(40-3)15-17-26)20-28(35)27(18-23-10-6-4-7-11-23)32-30(36)29-21-34(31(37)41-29)24-12-8-5-9-13-24/h4-17,22,27-29,35H,18-21H2,1-3H3,(H,32,36)/t27-,28+,29-/m0/s1
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0.100n/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))
BDBM50483098
PNG
(CHEMBL1276092)
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)c1ccc2OCOc2c1
Show InChI InChI=1S/C31H36N4O8S/c1-20(2)16-34(44(39,40)24-11-12-27-28(15-24)42-19-41-27)17-26(36)25(13-21-7-4-3-5-8-21)33-30(37)29-18-35(31(38)43-29)23-10-6-9-22(32)14-23/h3-12,14-15,20,25-26,29,36H,13,16-19,32H2,1-2H3,(H,33,37)/t25-,26+,29-/m0/s1
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0.113n/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))
BDBM50483115
PNG
(CHEMBL1276089)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1cccc(c1)[N+]([O-])=O)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C31H34N4O10S/c1-20(2)16-33(46(41,42)24-11-12-27-28(15-24)44-19-43-27)17-26(36)25(13-21-7-4-3-5-8-21)32-30(37)29-18-34(31(38)45-29)22-9-6-10-23(14-22)35(39)40/h3-12,14-15,20,25-26,29,36H,13,16-19H2,1-2H3,(H,32,37)/t25-,26+,29-/m0/s1
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0.117n/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))
BDBM50483095
PNG
(CHEMBL1276094)
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(NC(C)=O)c1
Show InChI InChI=1S/C33H40N4O8S/c1-22(2)19-36(46(42,43)28-15-13-27(44-4)14-16-28)20-30(39)29(17-24-9-6-5-7-10-24)35-32(40)31-21-37(33(41)45-31)26-12-8-11-25(18-26)34-23(3)38/h5-16,18,22,29-31,39H,17,19-21H2,1-4H3,(H,34,38)(H,35,40)/t29-,30+,31-/m0/s1
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0.122n/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))
BDBM50483079
PNG
(CHEMBL1276066)
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(F)cc1
Show InChI InChI=1S/C31H36FN3O7S/c1-21(2)18-34(43(39,40)26-15-13-25(41-3)14-16-26)19-28(36)27(17-22-7-5-4-6-8-22)33-30(37)29-20-35(31(38)42-29)24-11-9-23(32)10-12-24/h4-16,21,27-29,36H,17-20H2,1-3H3,(H,33,37)/t27-,28+,29-/m0/s1
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0.128n/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))
BDBM50483087
PNG
(CHEMBL1276079)
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(OC(F)(F)F)c1
Show InChI InChI=1S/C32H36F3N3O8S/c1-21(2)18-37(47(42,43)26-14-12-24(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)23-10-7-11-25(17-23)46-32(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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0.130n/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))
BDBM50483103
PNG
(CHEMBL1276068)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1ccc(F)cc1)S(=O)(=O)c1ccc2ncsc2c1
Show InChI InChI=1S/C31H33FN4O6S2/c1-20(2)16-35(44(40,41)24-12-13-25-29(15-24)43-19-33-25)17-27(37)26(14-21-6-4-3-5-7-21)34-30(38)28-18-36(31(39)42-28)23-10-8-22(32)9-11-23/h3-13,15,19-20,26-28,37H,14,16-18H2,1-2H3,(H,34,38)/t26-,27+,28-/m0/s1
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0.133n/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))
BDBM50483108
PNG
(CHEMBL1276056)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1ccccc1C(F)(F)F)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C31H35F3N4O6S/c1-20(2)17-37(45(42,43)23-14-12-22(35)13-15-23)18-27(39)25(16-21-8-4-3-5-9-21)36-29(40)28-19-38(30(41)44-28)26-11-7-6-10-24(26)31(32,33)34/h3-15,20,25,27-28,39H,16-19,35H2,1-2H3,(H,36,40)/t25-,27+,28-/m0/s1
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0.136n/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))
BDBM50483094
PNG
(CHEMBL1276088)
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)[N+]([O-])=O
Show InChI InChI=1S/C31H36N4O9S/c1-21(2)18-33(45(41,42)26-14-12-25(43-3)13-15-26)19-28(36)27(16-22-8-5-4-6-9-22)32-30(37)29-20-34(31(38)44-29)23-10-7-11-24(17-23)35(39)40/h4-15,17,21,27-29,36H,16,18-20H2,1-3H3,(H,32,37)/t27-,28+,29-/m0/s1
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0.136n/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))
BDBM50483114
PNG
(CHEMBL1276058)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1ccccc1C(F)(F)F)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C32H34F3N3O8S/c1-20(2)16-37(47(42,43)22-12-13-27-28(15-22)45-19-44-27)17-26(39)24(14-21-8-4-3-5-9-21)36-30(40)29-18-38(31(41)46-29)25-11-7-6-10-23(25)32(33,34)35/h3-13,15,20,24,26,29,39H,14,16-19H2,1-2H3,(H,36,40)/t24-,26+,29-/m0/s1
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0.142n/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))
BDBM50483078
PNG
(CHEMBL1276063)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1ccc(F)cc1F)S(=O)(=O)c1ccc2ncsc2c1
Show InChI InChI=1S/C31H32F2N4O6S2/c1-19(2)15-36(45(41,42)22-9-10-24-29(14-22)44-18-34-24)16-27(38)25(12-20-6-4-3-5-7-20)35-30(39)28-17-37(31(40)43-28)26-11-8-21(32)13-23(26)33/h3-11,13-14,18-19,25,27-28,38H,12,15-17H2,1-2H3,(H,35,39)/t25-,27+,28-/m0/s1
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0.150n/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))
BDBM50483068
PNG
(CHEMBL1276097)
Show SMILES COC(=O)Nc1cccc(c1)N1C[C@H](OC1=O)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1
Show InChI InChI=1S/C33H40N4O9S/c1-22(2)19-36(47(42,43)27-15-13-26(44-3)14-16-27)20-29(38)28(17-23-9-6-5-7-10-23)35-31(39)30-21-37(33(41)46-30)25-12-8-11-24(18-25)34-32(40)45-4/h5-16,18,22,28-30,38H,17,19-21H2,1-4H3,(H,34,40)(H,35,39)/t28-,29+,30-/m0/s1
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0.163n/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))
BDBM50483080
PNG
(CHEMBL1276067)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1ccc(F)cc1)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C31H34FN3O8S/c1-20(2)16-34(44(39,40)24-12-13-27-28(15-24)42-19-41-27)17-26(36)25(14-21-6-4-3-5-7-21)33-30(37)29-18-35(31(38)43-29)23-10-8-22(32)9-11-23/h3-13,15,20,25-26,29,36H,14,16-19H2,1-2H3,(H,33,37)/t25-,26+,29-/m0/s1
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0.167n/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))
BDBM50483105
PNG
(CHEMBL1276077)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1cccc(c1)C(F)(F)F)S(=O)(=O)c1ccc(CO)cc1
Show InChI InChI=1S/C32H36F3N3O7S/c1-21(2)17-37(46(43,44)26-13-11-23(20-39)12-14-26)18-28(40)27(15-22-7-4-3-5-8-22)36-30(41)29-19-38(31(42)45-29)25-10-6-9-24(16-25)32(33,34)35/h3-14,16,21,27-29,39-40H,15,17-20H2,1-2H3,(H,36,41)/t27-,28+,29-/m0/s1
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0.196n/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))
BDBM50483070
PNG
(CHEMBL1276051)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1ccccc1)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C31H35N3O8S/c1-21(2)17-33(43(38,39)24-13-14-27-28(16-24)41-20-40-27)18-26(35)25(15-22-9-5-3-6-10-22)32-30(36)29-19-34(31(37)42-29)23-11-7-4-8-12-23/h3-14,16,21,25-26,29,35H,15,17-20H2,1-2H3,(H,32,36)/t25-,26+,29-/m0/s1
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0.206n/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))
BDBM50483081
PNG
(CHEMBL1276069)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1ccc(F)cc1)S(=O)(=O)c1ccc(CO)cc1
Show InChI InChI=1S/C31H36FN3O7S/c1-21(2)17-34(43(40,41)26-14-8-23(20-36)9-15-26)18-28(37)27(16-22-6-4-3-5-7-22)33-30(38)29-19-35(31(39)42-29)25-12-10-24(32)11-13-25/h3-15,21,27-29,36-37H,16-20H2,1-2H3,(H,33,38)/t27-,28+,29-/m0/s1
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0.207n/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))
BDBM50483112
PNG
(CHEMBL1276064)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1ccc(F)cc1F)S(=O)(=O)c1ccc(CO)cc1
Show InChI InChI=1S/C31H35F2N3O7S/c1-20(2)16-35(44(41,42)24-11-8-22(19-37)9-12-24)17-28(38)26(14-21-6-4-3-5-7-21)34-30(39)29-18-36(31(40)43-29)27-13-10-23(32)15-25(27)33/h3-13,15,20,26,28-29,37-38H,14,16-19H2,1-2H3,(H,34,39)/t26-,28+,29-/m0/s1
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0.212n/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))
BDBM50483086
PNG
(CHEMBL1276078)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1cccc(OC(F)(F)F)c1)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C31H35F3N4O7S/c1-20(2)17-37(46(42,43)25-13-11-22(35)12-14-25)18-27(39)26(15-21-7-4-3-5-8-21)36-29(40)28-19-38(30(41)44-28)23-9-6-10-24(16-23)45-31(32,33)34/h3-14,16,20,26-28,39H,15,17-19,35H2,1-2H3,(H,36,40)/t26-,27+,28-/m0/s1
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0.225n/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))
BDBM50483097
PNG
(CHEMBL1276074)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1ccc(F)c(F)c1)S(=O)(=O)c1ccc2ncsc2c1
Show InChI InChI=1S/C31H32F2N4O6S2/c1-19(2)15-36(45(41,42)22-9-11-25-29(14-22)44-18-34-25)16-27(38)26(12-20-6-4-3-5-7-20)35-30(39)28-17-37(31(40)43-28)21-8-10-23(32)24(33)13-21/h3-11,13-14,18-19,26-28,38H,12,15-17H2,1-2H3,(H,35,39)/t26-,27+,28-/m0/s1
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0.232n/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))
BDBM50483075
PNG
(CHEMBL1276059)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1ccccc1C(F)(F)F)S(=O)(=O)c1ccc(CO)cc1
Show InChI InChI=1S/C32H36F3N3O7S/c1-21(2)17-37(46(43,44)24-14-12-23(20-39)13-15-24)18-28(40)26(16-22-8-4-3-5-9-22)36-30(41)29-19-38(31(42)45-29)27-11-7-6-10-25(27)32(33,34)35/h3-15,21,26,28-29,39-40H,16-20H2,1-2H3,(H,36,41)/t26-,28+,29-/m0/s1
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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 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))
BDBM50483107
PNG
(CHEMBL1276084)
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)c1ccc(CO)cc1
Show InChI InChI=1S/C33H39N3O8S/c1-22(2)18-35(45(42,43)28-14-12-25(21-37)13-15-28)19-30(39)29(16-24-8-5-4-6-9-24)34-32(40)31-20-36(33(41)44-31)27-11-7-10-26(17-27)23(3)38/h4-15,17,22,29-31,37,39H,16,18-21H2,1-3H3,(H,34,40)/t29-,30+,31-/m0/s1
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0.236n/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))
BDBM50483106
PNG
(CHEMBL1276080)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1cccc(OC(F)(F)F)c1)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C32H34F3N3O9S/c1-20(2)16-37(48(42,43)24-11-12-27-28(15-24)45-19-44-27)17-26(39)25(13-21-7-4-3-5-8-21)36-30(40)29-18-38(31(41)46-29)22-9-6-10-23(14-22)47-32(33,34)35/h3-12,14-15,20,25-26,29,39H,13,16-19H2,1-2H3,(H,36,40)/t25-,26+,29-/m0/s1
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0.239n/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))
BDBM50483100
PNG
(CHEMBL1276053)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1ccccc1)S(=O)(=O)c1ccc(CO)cc1
Show InChI InChI=1S/C31H37N3O7S/c1-22(2)18-33(42(39,40)26-15-13-24(21-35)14-16-26)19-28(36)27(17-23-9-5-3-6-10-23)32-30(37)29-20-34(31(38)41-29)25-11-7-4-8-12-25/h3-16,22,27-29,35-36H,17-21H2,1-2H3,(H,32,37)/t27-,28+,29-/m0/s1
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0.252n/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))
BDBM50483089
PNG
(CHEMBL1276082)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1cccc(OC(F)(F)F)c1)S(=O)(=O)c1ccc(CO)cc1
Show InChI InChI=1S/C32H36F3N3O8S/c1-21(2)17-37(47(43,44)26-13-11-23(20-39)12-14-26)18-28(40)27(15-22-7-4-3-5-8-22)36-30(41)29-19-38(31(42)45-29)24-9-6-10-25(16-24)46-32(33,34)35/h3-14,16,21,27-29,39-40H,15,17-20H2,1-2H3,(H,36,41)/t27-,28+,29-/m0/s1
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0.286n/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))
BDBM50483069
PNG
(CHEMBL1276098)
Show SMILES COC(=O)Nc1cccc(c1)N1C[C@H](OC1=O)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C33H38N4O10S/c1-21(2)17-36(48(42,43)25-12-13-28-29(16-25)46-20-45-28)18-27(38)26(14-22-8-5-4-6-9-22)35-31(39)30-19-37(33(41)47-30)24-11-7-10-23(15-24)34-32(40)44-3/h4-13,15-16,21,26-27,30,38H,14,17-20H2,1-3H3,(H,34,40)(H,35,39)/t26-,27+,30-/m0/s1
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0.289n/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))
BDBM50483082
PNG
(CHEMBL1276071)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1ccc(cc1)C(C)=O)S(=O)(=O)c1ccc(CO)cc1
Show InChI InChI=1S/C33H39N3O8S/c1-22(2)18-35(45(42,43)28-15-9-25(21-37)10-16-28)19-30(39)29(17-24-7-5-4-6-8-24)34-32(40)31-20-36(33(41)44-31)27-13-11-26(12-14-27)23(3)38/h4-16,22,29-31,37,39H,17-21H2,1-3H3,(H,34,40)/t29-,30+,31-/m0/s1
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0.317n/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))
BDBM50483083
PNG
(CHEMBL1276073)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1cccc(F)c1)S(=O)(=O)c1ccc(CO)cc1
Show InChI InChI=1S/C31H36FN3O7S/c1-21(2)17-34(43(40,41)26-13-11-23(20-36)12-14-26)18-28(37)27(15-22-7-4-3-5-8-22)33-30(38)29-19-35(31(39)42-29)25-10-6-9-24(32)16-25/h3-14,16,21,27-29,36-37H,15,17-20H2,1-2H3,(H,33,38)/t27-,28+,29-/m0/s1
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0.319n/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))
BDBM50483084
PNG
(CHEMBL1276075)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1ccc(F)c(F)c1)S(=O)(=O)c1ccc(CO)cc1
Show InChI InChI=1S/C31H35F2N3O7S/c1-20(2)16-35(44(41,42)24-11-8-22(19-37)9-12-24)17-28(38)27(14-21-6-4-3-5-7-21)34-30(39)29-18-36(31(40)43-29)23-10-13-25(32)26(33)15-23/h3-13,15,20,27-29,37-38H,14,16-19H2,1-2H3,(H,34,39)/t27-,28+,29-/m0/s1
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0.330n/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))
BDBM50483077
PNG
(CHEMBL1276062)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1ccc(F)cc1F)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C31H33F2N3O8S/c1-19(2)15-35(45(40,41)22-9-11-27-28(14-22)43-18-42-27)16-26(37)24(12-20-6-4-3-5-7-20)34-30(38)29-17-36(31(39)44-29)25-10-8-21(32)13-23(25)33/h3-11,13-14,19,24,26,29,37H,12,15-18H2,1-2H3,(H,34,38)/t24-,26+,29-/m0/s1
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0.347n/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))
BDBM50483101
PNG
(CHEMBL1276060)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1ccc(F)cc1F)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C30H34F2N4O6S/c1-19(2)16-35(43(40,41)23-11-9-22(33)10-12-23)17-27(37)25(14-20-6-4-3-5-7-20)34-29(38)28-18-36(30(39)42-28)26-13-8-21(31)15-24(26)32/h3-13,15,19,25,27-28,37H,14,16-18,33H2,1-2H3,(H,34,38)/t25-,27+,28-/m0/s1
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0.385n/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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