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Articleid 50029316

Compile data set for download or QSAR
Found 14 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)		BDBM50283355
PNG
(CHEMBL311418 | {(S)-1-[3-(Benzyl-methyl-carbamoyl)...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)C(F)(F)C(=O)N(C)Cc1ccccc1
Show InChI InChI=1S/C39H41F2N3O6/c1-27(2)34(43-38(48)50-26-31-17-11-6-12-18-31)36(46)42-33(23-28-19-21-32(22-20-28)49-25-30-15-9-5-10-16-30)35(45)39(40,41)37(47)44(3)24-29-13-7-4-8-14-29/h4-22,27,33-34H,23-26H2,1-3H3,(H,42,46)(H,43,48)/t33?,34-/m0/s1
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 0.400n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for inactivation of purified HIV-1 protease in vitro

Bioorg Med Chem Lett 4: 241-246 (1994)


Article DOI: 10.1016/S0960-894X(01)80122-0
BindingDB Entry DOI: 10.7270/Q2HQ3ZVF
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50283358
PNG
(CHEMBL79799 | [(S)-1-(1-Benzyl-3-benzylcarbamoyl-3...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(F)(F)C(=O)NCc1ccccc1
Show InChI InChI=1S/C31H33F2N3O5/c1-21(2)26(36-30(40)41-20-24-16-10-5-11-17-24)28(38)35-25(18-22-12-6-3-7-13-22)27(37)31(32,33)29(39)34-19-23-14-8-4-9-15-23/h3-17,21,25-26H,18-20H2,1-2H3,(H,34,39)(H,35,38)(H,36,40)/t25?,26-/m0/s1
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 1n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for inactivation of purified HIV-1 protease in vitro

Bioorg Med Chem Lett 4: 241-246 (1994)


Article DOI: 10.1016/S0960-894X(01)80122-0
BindingDB Entry DOI: 10.7270/Q2HQ3ZVF
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50283362
PNG
(CHEMBL311049 | {(S)-1-[1-(4-Benzyloxy-benzyl)-3,3-...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)C(F)(F)C(=O)N1CCOCC1
Show InChI InChI=1S/C35H39F2N3O7/c1-24(2)30(39-34(44)47-23-27-11-7-4-8-12-27)32(42)38-29(31(41)35(36,37)33(43)40-17-19-45-20-18-40)21-25-13-15-28(16-14-25)46-22-26-9-5-3-6-10-26/h3-16,24,29-30H,17-23H2,1-2H3,(H,38,42)(H,39,44)/t29?,30-/m0/s1
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 5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for inactivation of purified HIV-1 protease in vitro

Bioorg Med Chem Lett 4: 241-246 (1994)


Article DOI: 10.1016/S0960-894X(01)80122-0
BindingDB Entry DOI: 10.7270/Q2HQ3ZVF
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50037811
PNG
(CHEMBL123016 | {(S)-1-[(S)-3-Benzylcarbamoyl-1-(4-...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)C(F)(F)C(=O)NCc1ccccc1
Show InChI InChI=1S/C38H39F2N3O6/c1-26(2)33(43-37(47)49-25-30-16-10-5-11-17-30)35(45)42-32(34(44)38(39,40)36(46)41-23-28-12-6-3-7-13-28)22-27-18-20-31(21-19-27)48-24-29-14-8-4-9-15-29/h3-21,26,32-33H,22-25H2,1-2H3,(H,41,46)(H,42,45)(H,43,47)/t32-,33-/m0/s1
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 5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for inactivation of purified HIV-1 protease in vitro

Bioorg Med Chem Lett 4: 241-246 (1994)


Article DOI: 10.1016/S0960-894X(01)80122-0
BindingDB Entry DOI: 10.7270/Q2HQ3ZVF
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50283359
PNG
(CHEMBL83002 | [(S)-1-(1-Benzyl-3,3-difluoro-4-morp...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(F)(F)C(=O)N1CCOCC1
Show InChI InChI=1S/C28H33F2N3O6/c1-19(2)23(32-27(37)39-18-21-11-7-4-8-12-21)25(35)31-22(17-20-9-5-3-6-10-20)24(34)28(29,30)26(36)33-13-15-38-16-14-33/h3-12,19,22-23H,13-18H2,1-2H3,(H,31,35)(H,32,37)/t22?,23-/m0/s1
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 70n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for inactivation of purified HIV-1 protease in vitro

Bioorg Med Chem Lett 4: 241-246 (1994)


Article DOI: 10.1016/S0960-894X(01)80122-0
BindingDB Entry DOI: 10.7270/Q2HQ3ZVF
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50283364
PNG
(CHEMBL314234 | {(S)-1-[1-(4-Benzyloxy-benzyl)-4-(3...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)C(F)(F)C(=O)N1CCc2ccccc2C1
Show InChI InChI=1S/C40H41F2N3O6/c1-27(2)35(44-39(49)51-26-30-13-7-4-8-14-30)37(47)43-34(23-28-17-19-33(20-18-28)50-25-29-11-5-3-6-12-29)36(46)40(41,42)38(48)45-22-21-31-15-9-10-16-32(31)24-45/h3-20,27,34-35H,21-26H2,1-2H3,(H,43,47)(H,44,49)/t34?,35-/m0/s1
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n/an/a 2n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for inactivation of purified HIV-1 protease in vitro

Bioorg Med Chem Lett 4: 241-246 (1994)


Article DOI: 10.1016/S0960-894X(01)80122-0
BindingDB Entry DOI: 10.7270/Q2HQ3ZVF
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50283357
PNG
(CHEMBL82829 | {[3-Benzylcarbamoyl-1-(4-benzyloxy-b...)
Show SMILES FC(F)(C(=O)NCc1ccccc1)C(=O)C(Cc1ccc(OCc2ccccc2)cc1)NC(=O)C(NC(=O)OCc1ccccc1)C1CCCC1
Show InChI InChI=1S/C40H41F2N3O6/c41-40(42,38(48)43-25-29-12-4-1-5-13-29)36(46)34(24-28-20-22-33(23-21-28)50-26-30-14-6-2-7-15-30)44-37(47)35(32-18-10-11-19-32)45-39(49)51-27-31-16-8-3-9-17-31/h1-9,12-17,20-23,32,34-35H,10-11,18-19,24-27H2,(H,43,48)(H,44,47)(H,45,49)
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n/an/a 6n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for inactivation of purified HIV-1 protease in vitro

Bioorg Med Chem Lett 4: 241-246 (1994)


Article DOI: 10.1016/S0960-894X(01)80122-0
BindingDB Entry DOI: 10.7270/Q2HQ3ZVF
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50283361
PNG
(5-(4-Benzyloxy-phenyl)-2,2-difluoro-4-[(S)-3-methy...)
Show SMILES CC(C)[C@H](NC(=O)CCc1cccnc1)C(=O)NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)C(F)(F)C(=O)NCc1ccccc1
Show InChI InChI=1S/C38H40F2N4O5/c1-26(2)34(44-33(45)20-17-29-14-9-21-41-23-29)36(47)43-32(35(46)38(39,40)37(48)42-24-28-10-5-3-6-11-28)22-27-15-18-31(19-16-27)49-25-30-12-7-4-8-13-30/h3-16,18-19,21,23,26,32,34H,17,20,22,24-25H2,1-2H3,(H,42,48)(H,43,47)(H,44,45)/t32?,34-/m0/s1
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n/an/a 8n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for inactivation of purified HIV-1 protease in vitro

Bioorg Med Chem Lett 4: 241-246 (1994)


Article DOI: 10.1016/S0960-894X(01)80122-0
BindingDB Entry DOI: 10.7270/Q2HQ3ZVF
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50283354
PNG
(CHEMBL79345 | {(S)-1-[3-(Benzyl-ethyl-carbamoyl)-1...)
Show SMILES CCN(Cc1ccccc1)C(=O)C(F)(F)C(=O)C(Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
Show InChI InChI=1S/C40H43F2N3O6/c1-4-45(25-30-14-8-5-9-15-30)38(48)40(41,42)36(46)34(24-29-20-22-33(23-21-29)50-26-31-16-10-6-11-17-31)43-37(47)35(28(2)3)44-39(49)51-27-32-18-12-7-13-19-32/h5-23,28,34-35H,4,24-27H2,1-3H3,(H,43,47)(H,44,49)/t34?,35-/m0/s1
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n/an/a 15n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for inactivation of purified HIV-1 protease in vitro

Bioorg Med Chem Lett 4: 241-246 (1994)


Article DOI: 10.1016/S0960-894X(01)80122-0
BindingDB Entry DOI: 10.7270/Q2HQ3ZVF
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50283356
PNG
(CHEMBL309464 | {(S)-1-[3-Benzylcarbamoyl-1-(4-benz...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)C(F)(F)C(=O)NCc1ccccc1
Show InChI InChI=1S/C39H41F2N3O6/c1-27(2)22-34(44-38(48)50-26-31-16-10-5-11-17-31)36(46)43-33(35(45)39(40,41)37(47)42-24-29-12-6-3-7-13-29)23-28-18-20-32(21-19-28)49-25-30-14-8-4-9-15-30/h3-21,27,33-34H,22-26H2,1-2H3,(H,42,47)(H,43,46)(H,44,48)/t33?,34-/m0/s1
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n/an/a 15n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for inactivation of purified HIV-1 protease in vitro

Bioorg Med Chem Lett 4: 241-246 (1994)


Article DOI: 10.1016/S0960-894X(01)80122-0
BindingDB Entry DOI: 10.7270/Q2HQ3ZVF
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50283363
PNG
(CHEMBL312809 | {(S)-1-[1-Benzyl-4-(3,4-dihydro-1H-...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(F)(F)C(=O)N1CCc2ccccc2C1
Show InChI InChI=1S/C33H35F2N3O5/c1-22(2)28(37-32(42)43-21-24-13-7-4-8-14-24)30(40)36-27(19-23-11-5-3-6-12-23)29(39)33(34,35)31(41)38-18-17-25-15-9-10-16-26(25)20-38/h3-16,22,27-28H,17-21H2,1-2H3,(H,36,40)(H,37,42)/t27?,28-/m0/s1
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n/an/a 50n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for inactivation of purified HIV-1 protease in vitro

Bioorg Med Chem Lett 4: 241-246 (1994)


Article DOI: 10.1016/S0960-894X(01)80122-0
BindingDB Entry DOI: 10.7270/Q2HQ3ZVF
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50283353
PNG
(CHEMBL81135 | {[3-Benzylcarbamoyl-1-(4-benzyloxy-b...)
Show SMILES FC(F)(C(=O)NCc1ccccc1)C(=O)C(Cc1ccc(OCc2ccccc2)cc1)NC(=O)C(NC(=O)OCc1ccccc1)C1CCCCC1
Show InChI InChI=1S/C41H43F2N3O6/c42-41(43,39(49)44-26-30-13-5-1-6-14-30)37(47)35(25-29-21-23-34(24-22-29)51-27-31-15-7-2-8-16-31)45-38(48)36(33-19-11-4-12-20-33)46-40(50)52-28-32-17-9-3-10-18-32/h1-3,5-10,13-18,21-24,33,35-36H,4,11-12,19-20,25-28H2,(H,44,49)(H,45,48)(H,46,50)
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n/an/a 70n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for inactivation of purified HIV-1 protease in vitro

Bioorg Med Chem Lett 4: 241-246 (1994)


Article DOI: 10.1016/S0960-894X(01)80122-0
BindingDB Entry DOI: 10.7270/Q2HQ3ZVF
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50283360
PNG
(CHEMBL311259 | {(S)-1-[3-Benzylcarbamoyl-1-(4-benz...)
Show SMILES CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)C(F)(F)C(=O)NCc1ccccc1
Show InChI InChI=1S/C35H41F2N3O6/c1-23(2)29(40-33(44)46-34(3,4)5)31(42)39-28(30(41)35(36,37)32(43)38-21-25-12-8-6-9-13-25)20-24-16-18-27(19-17-24)45-22-26-14-10-7-11-15-26/h6-19,23,28-29H,20-22H2,1-5H3,(H,38,43)(H,39,42)(H,40,44)/t28?,29-/m0/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for inactivation of purified HIV-1 protease in vitro

Bioorg Med Chem Lett 4: 241-246 (1994)


Article DOI: 10.1016/S0960-894X(01)80122-0
BindingDB Entry DOI: 10.7270/Q2HQ3ZVF
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50283365
PNG
(5-(4-Benzyloxy-phenyl)-2,2-difluoro-4-((S)-3-methy...)
Show SMILES CC(C)[C@H](NS(=O)(=O)Cc1ccccc1)C(=O)NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)C(F)(F)C(=O)NCc1ccccc1
Show InChI InChI=1S/C37H39F2N3O6S/c1-26(2)33(42-49(46,47)25-30-16-10-5-11-17-30)35(44)41-32(34(43)37(38,39)36(45)40-23-28-12-6-3-7-13-28)22-27-18-20-31(21-19-27)48-24-29-14-8-4-9-15-29/h3-21,26,32-33,42H,22-25H2,1-2H3,(H,40,45)(H,41,44)/t32?,33-/m0/s1
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n/an/a 4.80E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for inactivation of purified HIV-1 protease in vitro

Bioorg Med Chem Lett 4: 241-246 (1994)


Article DOI: 10.1016/S0960-894X(01)80122-0
BindingDB Entry DOI: 10.7270/Q2HQ3ZVF
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%