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Articleid 50029377

Compile data set for download or QSAR
Found 7 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
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM383
PNG
((3S)-oxolan-3-yl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-...)
Show SMILES O[C@@H](C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1 |r|
Show InChI InChI=1S/C33H38N2O6/c36-29(28(18-23-11-5-2-6-12-23)34-33(39)41-26-15-16-40-21-26)20-25(17-22-9-3-1-4-10-22)32(38)35-31-27-14-8-7-13-24(27)19-30(31)37/h1-14,25-26,28-31,36-37H,15-21H2,(H,34,39)(H,35,38)/t25-,26+,28+,29+,30-,31+/m1/s1
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n/an/a 0.0600n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for inhibitory activity against Human immunodeficiency virus (HIV-1) protease

Bioorg Med Chem Lett 4: 499-504 (1994)


Article DOI: 10.1016/0960-894X(94)80025-1
BindingDB Entry DOI: 10.7270/Q2GM8777
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50283953
PNG
(CHEMBL357039 | {(1S,2S)-1-Benzyl-3-[(S)-3-benzyl-1...)
Show SMILES O[C@@H](C[C@]1(Cc2ccccc2)CCN([C@@H]2CS(=O)(=O)Cc3ccccc23)C1=O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1
Show InChI InChI=1S/C35H40N2O7S/c38-32(30(19-25-9-3-1-4-10-25)36-34(40)44-28-15-18-43-22-28)21-35(20-26-11-5-2-6-12-26)16-17-37(33(35)39)31-24-45(41,42)23-27-13-7-8-14-29(27)31/h1-14,28,30-32,38H,15-24H2,(H,36,40)/t28-,30-,31+,32-,35+/m0/s1
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n/an/a 1.80n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for inhibitory activity against Human immunodeficiency virus (HIV-1) protease

Bioorg Med Chem Lett 4: 499-504 (1994)


Article DOI: 10.1016/0960-894X(94)80025-1
BindingDB Entry DOI: 10.7270/Q2GM8777
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50283954
PNG
(CHEMBL146361 | {(1S,2S)-1-Benzyl-3-[(S)-3-benzyl-1...)
Show SMILES C[C@@H]1CC[C@@H](O)[C@H]1N1CC[C@](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)(Cc2ccccc2)C1=O
Show InChI InChI=1S/C32H44N2O5/c1-22-15-16-26(35)28(22)34-18-17-32(29(34)37,20-24-13-9-6-10-14-24)21-27(36)25(19-23-11-7-5-8-12-23)33-30(38)39-31(2,3)4/h5-14,22,25-28,35-36H,15-21H2,1-4H3,(H,33,38)/t22-,25+,26-,27+,28+,32-/m1/s1
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n/an/a 14n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for inhibitory activity against Human immunodeficiency virus (HIV-1) protease

Bioorg Med Chem Lett 4: 499-504 (1994)


Article DOI: 10.1016/0960-894X(94)80025-1
BindingDB Entry DOI: 10.7270/Q2GM8777
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50283957
PNG
(CHEMBL146875 | {(1S,2S)-1-Benzyl-3-[(S)-3-benzyl-1...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@]1(Cc2ccccc2)CCN([C@@H]2CS(=O)(=O)Cc3ccccc23)C1=O
Show InChI InChI=1S/C35H42N2O6S/c1-34(2,3)43-33(40)36-29(20-25-12-6-4-7-13-25)31(38)22-35(21-26-14-8-5-9-15-26)18-19-37(32(35)39)30-24-44(41,42)23-27-16-10-11-17-28(27)30/h4-17,29-31,38H,18-24H2,1-3H3,(H,36,40)/t29-,30+,31-,35+/m0/s1
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n/an/a 17n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for inhibitory activity against Human immunodeficiency virus (HIV-1) protease

Bioorg Med Chem Lett 4: 499-504 (1994)


Article DOI: 10.1016/0960-894X(94)80025-1
BindingDB Entry DOI: 10.7270/Q2GM8777
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50283958
PNG
(CHEMBL148090 | {(1S,2S)-1-Benzyl-3-[(S)-3-benzyl-1...)
Show SMILES CC(C)[C@@H](CO)N1CC[C@](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)(Cc2ccccc2)C1=O
Show InChI InChI=1S/C31H44N2O5/c1-22(2)26(21-34)33-17-16-31(28(33)36,19-24-14-10-7-11-15-24)20-27(35)25(18-23-12-8-6-9-13-23)32-29(37)38-30(3,4)5/h6-15,22,25-27,34-35H,16-21H2,1-5H3,(H,32,37)/t25-,26+,27-,31+/m0/s1
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n/an/a 35n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for inhibitory activity against Human immunodeficiency virus (HIV-1) protease

Bioorg Med Chem Lett 4: 499-504 (1994)


Article DOI: 10.1016/0960-894X(94)80025-1
BindingDB Entry DOI: 10.7270/Q2GM8777
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50403366
PNG
(CHEMBL2062145 | L-687630)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@]1(Cc2ccccc2)CCN([C@@H]2[C@H](O)Cc3ccccc23)C1=O |r|
Show InChI InChI=1S/C35H42N2O5/c1-34(2,3)42-33(41)36-28(20-24-12-6-4-7-13-24)30(39)23-35(22-25-14-8-5-9-15-25)18-19-37(32(35)40)31-27-17-11-10-16-26(27)21-29(31)38/h4-17,28-31,38-39H,18-23H2,1-3H3,(H,36,41)/t28-,29+,30-,31-,35-/m0/s1
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n/an/a 37n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for inhibitory activity against Human immunodeficiency virus (HIV-1) protease

Bioorg Med Chem Lett 4: 499-504 (1994)


Article DOI: 10.1016/0960-894X(94)80025-1
BindingDB Entry DOI: 10.7270/Q2GM8777
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50283956
PNG
(CHEMBL356749 | [(1S,2S)-1-Benzyl-3-((S)-3-benzyl-1...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@]1(Cc2ccccc2)CCN([C@@H]2CSCc3ccccc23)C1=O
Show InChI InChI=1S/C35H42N2O4S/c1-34(2,3)41-33(40)36-29(20-25-12-6-4-7-13-25)31(38)22-35(21-26-14-8-5-9-15-26)18-19-37(32(35)39)30-24-42-23-27-16-10-11-17-28(27)30/h4-17,29-31,38H,18-24H2,1-3H3,(H,36,40)/t29-,30+,31-,35+/m0/s1
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n/an/a 111n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for inhibitory activity against Human immunodeficiency virus (HIV-1) protease

Bioorg Med Chem Lett 4: 499-504 (1994)


Article DOI: 10.1016/0960-894X(94)80025-1
BindingDB Entry DOI: 10.7270/Q2GM8777
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%