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Articleid 50029534

Compile data set for download or QSAR
Found 9 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)		BDBM50285277
PNG
(CHEMBL72497 | {(1S,2R)-1-Benzyl-3-[(S)-2-tert-buty...)
Show SMILES CCCCc1cc(CN2CCN(C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@@H]3CCS(=O)(=O)[C@@H]3C(C)C)[C@@H](C2)C(=O)NC(C)(C)C)cc(CCCC)n1
Show InChI InChI=1S/C41H65N5O6S/c1-8-10-17-32-23-31(24-33(42-32)18-11-9-2)26-45-20-21-46(35(27-45)39(48)44-41(5,6)7)28-36(47)34(25-30-15-13-12-14-16-30)43-40(49)52-37-19-22-53(50,51)38(37)29(3)4/h12-16,23-24,29,34-38,47H,8-11,17-22,25-28H2,1-7H3,(H,43,49)(H,44,48)/t34-,35-,36+,37+,38+/m0/s1
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UniChem

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Article
n/an/a 0.950n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of the compound against HIV-1 protease enzyme.

Bioorg Med Chem Lett 5: 2239-2244 (1995)


Article DOI: 10.1016/0960-894X(95)00385-7
BindingDB Entry DOI: 10.7270/Q23R0SVV
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50285275
PNG
(CHEMBL72399 | {(1S,2R)-1-Benzyl-3-[(S)-2-tert-buty...)
Show SMILES CCCc1cc(CN2CCN(C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@@H]3CCS(=O)(=O)[C@@H]3C(C)C)[C@@H](C2)C(=O)NC(C)(C)C)ccn1
Show InChI InChI=1S/C36H55N5O6S/c1-7-11-28-20-27(14-16-37-28)22-40-17-18-41(30(23-40)34(43)39-36(4,5)6)24-31(42)29(21-26-12-9-8-10-13-26)38-35(44)47-32-15-19-48(45,46)33(32)25(2)3/h8-10,12-14,16,20,25,29-33,42H,7,11,15,17-19,21-24H2,1-6H3,(H,38,44)(H,39,43)/t29-,30-,31+,32+,33+/m0/s1
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Article
n/an/a 1.10n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of the compound against HIV-1 protease enzyme.

Bioorg Med Chem Lett 5: 2239-2244 (1995)


Article DOI: 10.1016/0960-894X(95)00385-7
BindingDB Entry DOI: 10.7270/Q23R0SVV
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50285274
PNG
(CHEMBL307966 | {(1S,2R)-1-Benzyl-3-[(S)-2-tert-but...)
Show SMILES CCC(C)c1cc(CN2CCN(C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@@H]3CCS(=O)(=O)[C@@H]3C(C)C)[C@@H](C2)C(=O)NC(C)(C)C)ccn1
Show InChI InChI=1S/C37H57N5O6S/c1-8-26(4)29-21-28(14-16-38-29)22-41-17-18-42(31(23-41)35(44)40-37(5,6)7)24-32(43)30(20-27-12-10-9-11-13-27)39-36(45)48-33-15-19-49(46,47)34(33)25(2)3/h9-14,16,21,25-26,30-34,43H,8,15,17-20,22-24H2,1-7H3,(H,39,45)(H,40,44)/t26?,30-,31-,32+,33+,34+/m0/s1
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Article
n/an/a 1.20n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of the compound against HIV-1 protease enzyme.

Bioorg Med Chem Lett 5: 2239-2244 (1995)


Article DOI: 10.1016/0960-894X(95)00385-7
BindingDB Entry DOI: 10.7270/Q23R0SVV
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50283288
PNG
(CHEMBL72487 | [(1S,2R)-1-Benzyl-3-((S)-2-tert-buty...)
Show SMILES CC(C)[C@@H]1[C@@H](CCS1(=O)=O)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCN(Cc2ccncc2)C[C@H]1C(=O)NC(C)(C)C
Show InChI InChI=1S/C33H49N5O6S/c1-23(2)30-29(13-18-45(30,42)43)44-32(41)35-26(19-24-9-7-6-8-10-24)28(39)22-38-17-16-37(20-25-11-14-34-15-12-25)21-27(38)31(40)36-33(3,4)5/h6-12,14-15,23,26-30,39H,13,16-22H2,1-5H3,(H,35,41)(H,36,40)/t26-,27-,28+,29+,30+/m0/s1
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Article
n/an/a 1.30n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of the compound against HIV-1 protease enzyme.

Bioorg Med Chem Lett 5: 2239-2244 (1995)


Article DOI: 10.1016/0960-894X(95)00385-7
BindingDB Entry DOI: 10.7270/Q23R0SVV
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50285276
PNG
(CHEMBL307091 | {(1S,2R)-1-Benzyl-3-[(S)-2-tert-but...)
Show SMILES CC(C)[C@@H]1[C@@H](CCS1(=O)=O)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCN(Cc2ccnc(C)c2)C[C@H]1C(=O)NC(C)(C)C
Show InChI InChI=1S/C34H51N5O6S/c1-23(2)31-30(13-17-46(31,43)44)45-33(42)36-27(19-25-10-8-7-9-11-25)29(40)22-39-16-15-38(20-26-12-14-35-24(3)18-26)21-28(39)32(41)37-34(4,5)6/h7-12,14,18,23,27-31,40H,13,15-17,19-22H2,1-6H3,(H,36,42)(H,37,41)/t27-,28-,29+,30+,31+/m0/s1
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Article
n/an/a 1.40n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of the compound against HIV-1 protease enzyme.

Bioorg Med Chem Lett 5: 2239-2244 (1995)


Article DOI: 10.1016/0960-894X(95)00385-7
BindingDB Entry DOI: 10.7270/Q23R0SVV
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50285270
PNG
(CHEMBL308410 | {(1S,2R)-1-Benzyl-3-[(S)-2-tert-but...)
Show SMILES CCc1cc(CN2CCN(C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@@H]3CCS(=O)(=O)[C@@H]3C(C)C)[C@@H](C2)C(=O)NC(C)(C)C)ccn1
Show InChI InChI=1S/C35H53N5O6S/c1-7-27-19-26(13-15-36-27)21-39-16-17-40(29(22-39)33(42)38-35(4,5)6)23-30(41)28(20-25-11-9-8-10-12-25)37-34(43)46-31-14-18-47(44,45)32(31)24(2)3/h8-13,15,19,24,28-32,41H,7,14,16-18,20-23H2,1-6H3,(H,37,43)(H,38,42)/t28-,29-,30+,31+,32+/m0/s1
PDB
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Article
n/an/a 1.5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of the compound against HIV-1 protease enzyme.

Bioorg Med Chem Lett 5: 2239-2244 (1995)


Article DOI: 10.1016/0960-894X(95)00385-7
BindingDB Entry DOI: 10.7270/Q23R0SVV
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50285271
PNG
(CHEMBL72385 | {(1S,2R)-1-Benzyl-3-[(S)-2-tert-buty...)
Show SMILES CCc1cc(CN2CCN(C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@@H]3CCS(=O)(=O)[C@@H]3C(C)C)[C@@H](C2)C(=O)NC(C)(C)C)cc(CC)n1
Show InChI InChI=1S/C37H57N5O6S/c1-8-28-19-27(20-29(9-2)38-28)22-41-16-17-42(31(23-41)35(44)40-37(5,6)7)24-32(43)30(21-26-13-11-10-12-14-26)39-36(45)48-33-15-18-49(46,47)34(33)25(3)4/h10-14,19-20,25,30-34,43H,8-9,15-18,21-24H2,1-7H3,(H,39,45)(H,40,44)/t30-,31-,32+,33+,34+/m0/s1
PDB
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Article
n/an/a 1.80n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of the compound against HIV-1 protease enzyme.

Bioorg Med Chem Lett 5: 2239-2244 (1995)


Article DOI: 10.1016/0960-894X(95)00385-7
BindingDB Entry DOI: 10.7270/Q23R0SVV
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50285272
PNG
(CHEMBL306772 | {(1S,2R)-1-Benzyl-3-[(S)-2-tert-but...)
Show SMILES CC(C)[C@@H]1[C@@H](CCS1(=O)=O)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCN(Cc2cc(nc(c2)C(C)C)C(C)C)C[C@H]1C(=O)NC(C)(C)C
Show InChI InChI=1S/C39H61N5O6S/c1-25(2)30-20-29(21-31(40-30)26(3)4)22-43-16-17-44(33(23-43)37(46)42-39(7,8)9)24-34(45)32(19-28-13-11-10-12-14-28)41-38(47)50-35-15-18-51(48,49)36(35)27(5)6/h10-14,20-21,25-27,32-36,45H,15-19,22-24H2,1-9H3,(H,41,47)(H,42,46)/t32-,33-,34+,35+,36+/m0/s1
PDB
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Article
n/an/a 2.30n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of the compound against HIV-1 protease enzyme.

Bioorg Med Chem Lett 5: 2239-2244 (1995)


Article DOI: 10.1016/0960-894X(95)00385-7
BindingDB Entry DOI: 10.7270/Q23R0SVV
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50285273
PNG
(CHEMBL419072 | {(1S,2R)-1-Benzyl-3-[(S)-2-tert-but...)
Show SMILES CC(C)[C@@H]1[C@@H](CCS1(=O)=O)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCN(Cc2cc(C)nc(C)c2)C[C@H]1C(=O)NC(C)(C)C
Show InChI InChI=1S/C35H53N5O6S/c1-23(2)32-31(13-16-47(32,44)45)46-34(43)37-28(19-26-11-9-8-10-12-26)30(41)22-40-15-14-39(20-27-17-24(3)36-25(4)18-27)21-29(40)33(42)38-35(5,6)7/h8-12,17-18,23,28-32,41H,13-16,19-22H2,1-7H3,(H,37,43)(H,38,42)/t28-,29-,30+,31+,32+/m0/s1
PDB
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UniChem

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Article
n/an/a 2.5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of the compound against HIV-1 protease enzyme.

Bioorg Med Chem Lett 5: 2239-2244 (1995)


Article DOI: 10.1016/0960-894X(95)00385-7
BindingDB Entry DOI: 10.7270/Q23R0SVV
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%