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Articleid 50029086

Compile data set for download or QSAR
Found 22 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)		BDBM201
PNG
((2S)-N-[(2S,3S)-4-[(2S)-N'-(cyclohexylmethyl)-2-ac...)
Show SMILES CC(C)[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(CC1CCCCC1)NC(=O)[C@@H](NC(C)=O)C(C)C |r|
Show InChI InChI=1S/C31H51N5O5/c1-20(2)28(32-22(5)37)30(40)34-26(17-24-13-9-7-10-14-24)27(39)19-36(18-25-15-11-8-12-16-25)35-31(41)29(21(3)4)33-23(6)38/h7,9-10,13-14,20-21,25-29,39H,8,11-12,15-19H2,1-6H3,(H,32,37)(H,33,38)(H,34,40)(H,35,41)/t26-,27-,28-,29-/m0/s1
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n/an/a 9n/an/an/an/a6.0n/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of HIV-1 protease at pH 6 using 164 microM peptide substrate

Bioorg Med Chem Lett 3: 2837-2842 (1993)


Article DOI: 10.1016/S0960-894X(01)80775-7
BindingDB Entry DOI: 10.7270/Q22F7NC5
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50281324
PNG
(((S)-1-{N'-[(2S,3S)-3-((S)-2-Benzyloxycarbonylamin...)
Show SMILES CC(C)CN(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
Show InChI InChI=1S/C40H55N5O7/c1-27(2)23-45(44-38(48)36(29(5)6)43-40(50)52-26-32-20-14-9-15-21-32)24-34(46)33(22-30-16-10-7-11-17-30)41-37(47)35(28(3)4)42-39(49)51-25-31-18-12-8-13-19-31/h7-21,27-29,33-36,46H,22-26H2,1-6H3,(H,41,47)(H,42,49)(H,43,50)(H,44,48)/t33-,34-,35-,36-/m0/s1
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n/an/a 10n/an/an/an/a6.0n/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of HIV-1 protease at pH 6 using 164 microM peptide substrate

Bioorg Med Chem Lett 3: 2837-2842 (1993)


Article DOI: 10.1016/S0960-894X(01)80775-7
BindingDB Entry DOI: 10.7270/Q22F7NC5
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50281333
PNG
(CHEMBL97512 | {(S)-1-[N'-[(2S,3S)-3-((S)-2-Benzylo...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(F)cc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
Show InChI InChI=1S/C43H52FN5O7/c1-29(2)38(46-42(53)55-27-33-16-10-6-11-17-33)40(51)45-36(24-31-14-8-5-9-15-31)37(50)26-49(25-32-20-22-35(44)23-21-32)48-41(52)39(30(3)4)47-43(54)56-28-34-18-12-7-13-19-34/h5-23,29-30,36-39,50H,24-28H2,1-4H3,(H,45,51)(H,46,53)(H,47,54)(H,48,52)/t36-,37-,38-,39-/m0/s1
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n/an/a 22n/an/an/an/a6.0n/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of HIV-1 protease at pH 6 using 164 microM peptide substrate

Bioorg Med Chem Lett 3: 2837-2842 (1993)


Article DOI: 10.1016/S0960-894X(01)80775-7
BindingDB Entry DOI: 10.7270/Q22F7NC5
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50281332
PNG
(CHEMBL95462 | {(S)-1-[N'-[(2S,3S)-3-((S)-2-Benzylo...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(cc1)C#N)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
Show InChI InChI=1S/C44H52N6O7/c1-30(2)39(47-43(54)56-28-35-16-10-6-11-17-35)41(52)46-37(24-32-14-8-5-9-15-32)38(51)27-50(26-34-22-20-33(25-45)21-23-34)49-42(53)40(31(3)4)48-44(55)57-29-36-18-12-7-13-19-36/h5-23,30-31,37-40,51H,24,26-29H2,1-4H3,(H,46,52)(H,47,54)(H,48,55)(H,49,53)/t37-,38-,39-,40-/m0/s1
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n/an/a 24n/an/an/an/a6.0n/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of HIV-1 protease at pH 6 using 164 microM peptide substrate

Bioorg Med Chem Lett 3: 2837-2842 (1993)


Article DOI: 10.1016/S0960-894X(01)80775-7
BindingDB Entry DOI: 10.7270/Q22F7NC5
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50281328
PNG
((S)-2-Acetylamino-N-{(1S,2S)-3-[N'-((S)-2-acetylam...)
Show SMILES CC(C)[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(F)cc1)NC(=O)[C@@H](NC(C)=O)C(C)C
Show InChI InChI=1S/C31H44FN5O5/c1-19(2)28(33-21(5)38)30(41)35-26(16-23-10-8-7-9-11-23)27(40)18-37(17-24-12-14-25(32)15-13-24)36-31(42)29(20(3)4)34-22(6)39/h7-15,19-20,26-29,40H,16-18H2,1-6H3,(H,33,38)(H,34,39)(H,35,41)(H,36,42)/t26-,27-,28-,29-/m0/s1
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n/an/a 28n/an/an/an/a6.0n/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of HIV-1 protease at pH 6 using 164 microM peptide substrate

Bioorg Med Chem Lett 3: 2837-2842 (1993)


Article DOI: 10.1016/S0960-894X(01)80775-7
BindingDB Entry DOI: 10.7270/Q22F7NC5
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50281330
PNG
((S)-2-Acetylamino-N-{(1S,2S)-3-[N'-((R)-2-acetylam...)
Show SMILES CC(C)[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccccc1)NC(=O)[C@H](NC(C)=O)C(C)C
Show InChI InChI=1S/C31H45N5O5/c1-20(2)28(32-22(5)37)30(40)34-26(17-24-13-9-7-10-14-24)27(39)19-36(18-25-15-11-8-12-16-25)35-31(41)29(21(3)4)33-23(6)38/h7-16,20-21,26-29,39H,17-19H2,1-6H3,(H,32,37)(H,33,38)(H,34,40)(H,35,41)/t26-,27-,28-,29+/m0/s1
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n/an/a 30n/an/an/an/a6.0n/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of HIV-1 protease at pH 6 using 164 microM peptide substrate

Bioorg Med Chem Lett 3: 2837-2842 (1993)


Article DOI: 10.1016/S0960-894X(01)80775-7
BindingDB Entry DOI: 10.7270/Q22F7NC5
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50281335
PNG
(((R)-1-{N'-Benzyl-N'-[(2S,3S)-3-((S)-2-benzyloxyca...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccccc1)NC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)C
Show InChI InChI=1S/C43H53N5O7/c1-30(2)38(45-42(52)54-28-34-21-13-7-14-22-34)40(50)44-36(25-32-17-9-5-10-18-32)37(49)27-48(26-33-19-11-6-12-20-33)47-41(51)39(31(3)4)46-43(53)55-29-35-23-15-8-16-24-35/h5-24,30-31,36-39,49H,25-29H2,1-4H3,(H,44,50)(H,45,52)(H,46,53)(H,47,51)/t36-,37-,38-,39+/m0/s1
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n/an/a 33n/an/an/an/a6.0n/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of HIV-1 protease at pH 6 using 164 microM peptide substrate

Bioorg Med Chem Lett 3: 2837-2842 (1993)


Article DOI: 10.1016/S0960-894X(01)80775-7
BindingDB Entry DOI: 10.7270/Q22F7NC5
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50281327
PNG
((S)-2-Acetylamino-N-{(1S,2S)-3-[N'-((S)-2-acetylam...)
Show SMILES CC(C)CN(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(C)=O)C(C)C)NC(=O)[C@@H](NC(C)=O)C(C)C
Show InChI InChI=1S/C28H47N5O5/c1-17(2)15-33(32-28(38)26(19(5)6)30-21(8)35)16-24(36)23(14-22-12-10-9-11-13-22)31-27(37)25(18(3)4)29-20(7)34/h9-13,17-19,23-26,36H,14-16H2,1-8H3,(H,29,34)(H,30,35)(H,31,37)(H,32,38)/t23-,24-,25-,26-/m0/s1
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n/an/a 45n/an/an/an/a6.0n/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of HIV-1 protease at pH 6 using 164 microM peptide substrate

Bioorg Med Chem Lett 3: 2837-2842 (1993)


Article DOI: 10.1016/S0960-894X(01)80775-7
BindingDB Entry DOI: 10.7270/Q22F7NC5
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50281337
PNG
((S)-2-Acetylamino-N-{(1S,2S)-3-[N'-((S)-2-acetylam...)
Show SMILES CC(C)[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(cc1)C#N)NC(=O)[C@@H](NC(C)=O)C(C)C
Show InChI InChI=1S/C32H44N6O5/c1-20(2)29(34-22(5)39)31(42)36-27(16-24-10-8-7-9-11-24)28(41)19-38(18-26-14-12-25(17-33)13-15-26)37-32(43)30(21(3)4)35-23(6)40/h7-15,20-21,27-30,41H,16,18-19H2,1-6H3,(H,34,39)(H,35,40)(H,36,42)(H,37,43)/t27-,28-,29-,30-/m0/s1
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n/an/a 50n/an/an/an/a6.0n/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of HIV-1 protease at pH 6 using 164 microM peptide substrate

Bioorg Med Chem Lett 3: 2837-2842 (1993)


Article DOI: 10.1016/S0960-894X(01)80775-7
BindingDB Entry DOI: 10.7270/Q22F7NC5
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50281329
PNG
(CHEMBL97146 | quinoline-2-carboxylic acid {(S)-1-[...)
Show SMILES CC(C)[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccccc1)NC(=O)[C@H](NC(=O)c1ccc2ccccc2n1)C(C)C
Show InChI InChI=1S/C47H51N7O5/c1-30(2)42(51-44(56)38-25-23-34-19-11-13-21-36(34)48-38)46(58)50-40(27-32-15-7-5-8-16-32)41(55)29-54(28-33-17-9-6-10-18-33)53-47(59)43(31(3)4)52-45(57)39-26-24-35-20-12-14-22-37(35)49-39/h5-26,30-31,40-43,55H,27-29H2,1-4H3,(H,50,58)(H,51,56)(H,52,57)(H,53,59)/t40-,41-,42-,43+/m0/s1
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n/an/a 65n/an/an/an/a6.0n/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of HIV-1 protease at pH 6 using 164 microM peptide substrate

Bioorg Med Chem Lett 3: 2837-2842 (1993)


Article DOI: 10.1016/S0960-894X(01)80775-7
BindingDB Entry DOI: 10.7270/Q22F7NC5
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50281323
PNG
(((S)-1-{N'-[(2S,3S)-3-((S)-2-Benzyloxycarbonylamin...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(CC1CCCCC1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
Show InChI InChI=1S/C43H59N5O7/c1-30(2)38(45-42(52)54-28-34-21-13-7-14-22-34)40(50)44-36(25-32-17-9-5-10-18-32)37(49)27-48(26-33-19-11-6-12-20-33)47-41(51)39(31(3)4)46-43(53)55-29-35-23-15-8-16-24-35/h5,7-10,13-18,21-24,30-31,33,36-39,49H,6,11-12,19-20,25-29H2,1-4H3,(H,44,50)(H,45,52)(H,46,53)(H,47,51)/t36-,37-,38-,39-/m0/s1
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n/an/a 95n/an/an/an/a6.0n/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of HIV-1 protease at pH 6 using 164 microM peptide substrate

Bioorg Med Chem Lett 3: 2837-2842 (1993)


Article DOI: 10.1016/S0960-894X(01)80775-7
BindingDB Entry DOI: 10.7270/Q22F7NC5
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50281334
PNG
((S)-N-{(1S,2S)-1-Benzyl-3-[N-benzyl-N'-((R)-3-meth...)
Show SMILES CC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccccc1)NC(=O)[C@H](NC(=O)Cc1ccccc1)C(C)C
Show InChI InChI=1S/C43H53N5O5/c1-30(2)40(45-38(50)26-33-19-11-6-12-20-33)42(52)44-36(25-32-17-9-5-10-18-32)37(49)29-48(28-35-23-15-8-16-24-35)47-43(53)41(31(3)4)46-39(51)27-34-21-13-7-14-22-34/h5-24,30-31,36-37,40-41,49H,25-29H2,1-4H3,(H,44,52)(H,45,50)(H,46,51)(H,47,53)/t36-,37-,40-,41+/m0/s1
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n/an/a 360n/an/an/an/a6.0n/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of HIV-1 protease at pH 6 using 164 microM peptide substrate

Bioorg Med Chem Lett 3: 2837-2842 (1993)


Article DOI: 10.1016/S0960-894X(01)80775-7
BindingDB Entry DOI: 10.7270/Q22F7NC5
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50281338
PNG
((S)-N-((1S,2S)-1-Benzyl-3-{N-benzyl-N'-[(R)-3-meth...)
Show SMILES CC(C)[C@H](NC(=O)Cc1cccnc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccccc1)NC(=O)[C@H](NC(=O)Cc1cccnc1)C(C)C
Show InChI InChI=1S/C41H51N7O5/c1-28(2)38(45-36(50)22-32-17-11-19-42-24-32)40(52)44-34(21-30-13-7-5-8-14-30)35(49)27-48(26-31-15-9-6-10-16-31)47-41(53)39(29(3)4)46-37(51)23-33-18-12-20-43-25-33/h5-20,24-25,28-29,34-35,38-39,49H,21-23,26-27H2,1-4H3,(H,44,52)(H,45,50)(H,46,51)(H,47,53)/t34-,35-,38-,39+/m0/s1
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n/an/a 500n/an/an/an/a6.0n/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of HIV-1 protease at pH 6 using 164 microM peptide substrate

Bioorg Med Chem Lett 3: 2837-2842 (1993)


Article DOI: 10.1016/S0960-894X(01)80775-7
BindingDB Entry DOI: 10.7270/Q22F7NC5
More data for this
Ligand-Target Pair
Pepsin A


(Porcine)		BDBM201
PNG
((2S)-N-[(2S,3S)-4-[(2S)-N'-(cyclohexylmethyl)-2-ac...)
Show SMILES CC(C)[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(CC1CCCCC1)NC(=O)[C@@H](NC(C)=O)C(C)C |r|
Show InChI InChI=1S/C31H51N5O5/c1-20(2)28(32-22(5)37)30(40)34-26(17-24-13-9-7-10-14-24)27(39)19-36(18-25-15-11-8-12-16-25)35-31(41)29(21(3)4)33-23(6)38/h7,9-10,13-14,20-21,25-29,39H,8,11-12,15-19H2,1-6H3,(H,32,37)(H,33,38)(H,34,40)(H,35,41)/t26-,27-,28-,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
The compound was tested for its inhibitory activity against human pepsin

Bioorg Med Chem Lett 3: 2837-2842 (1993)


Article DOI: 10.1016/S0960-894X(01)80775-7
BindingDB Entry DOI: 10.7270/Q22F7NC5
More data for this
Ligand-Target Pair
Gastricsin


(Homo sapiens (Human))		BDBM201
PNG
((2S)-N-[(2S,3S)-4-[(2S)-N'-(cyclohexylmethyl)-2-ac...)
Show SMILES CC(C)[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(CC1CCCCC1)NC(=O)[C@@H](NC(C)=O)C(C)C |r|
Show InChI InChI=1S/C31H51N5O5/c1-20(2)28(32-22(5)37)30(40)34-26(17-24-13-9-7-10-14-24)27(39)19-36(18-25-15-11-8-12-16-25)35-31(41)29(21(3)4)33-23(6)38/h7,9-10,13-14,20-21,25-29,39H,8,11-12,15-19H2,1-6H3,(H,32,37)(H,33,38)(H,34,40)(H,35,41)/t26-,27-,28-,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
The compound was tested for its inhibitory activity against human gastricsin

Bioorg Med Chem Lett 3: 2837-2842 (1993)


Article DOI: 10.1016/S0960-894X(01)80775-7
BindingDB Entry DOI: 10.7270/Q22F7NC5
More data for this
Ligand-Target Pair
Cathepsin E


(Homo sapiens (Human))		BDBM201
PNG
((2S)-N-[(2S,3S)-4-[(2S)-N'-(cyclohexylmethyl)-2-ac...)
Show SMILES CC(C)[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(CC1CCCCC1)NC(=O)[C@@H](NC(C)=O)C(C)C |r|
Show InChI InChI=1S/C31H51N5O5/c1-20(2)28(32-22(5)37)30(40)34-26(17-24-13-9-7-10-14-24)27(39)19-36(18-25-15-11-8-12-16-25)35-31(41)29(21(3)4)33-23(6)38/h7,9-10,13-14,20-21,25-29,39H,8,11-12,15-19H2,1-6H3,(H,32,37)(H,33,38)(H,34,40)(H,35,41)/t26-,27-,28-,29-/m0/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The compound was tested for its inhibitory activity against human cathepsin E

Bioorg Med Chem Lett 3: 2837-2842 (1993)


Article DOI: 10.1016/S0960-894X(01)80775-7
BindingDB Entry DOI: 10.7270/Q22F7NC5
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50281336
PNG
(CHEMBL327985 | morpholine-4-carboxylic acid {(S)-1...)
Show SMILES CC(C)[C@H](NC(=O)N1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccccc1)NC(=O)[C@H](NC(=O)N1CCOCC1)C(C)C
Show InChI InChI=1S/C37H55N7O7/c1-26(2)32(39-36(48)42-15-19-50-20-16-42)34(46)38-30(23-28-11-7-5-8-12-28)31(45)25-44(24-29-13-9-6-10-14-29)41-35(47)33(27(3)4)40-37(49)43-17-21-51-22-18-43/h5-14,26-27,30-33,45H,15-25H2,1-4H3,(H,38,46)(H,39,48)(H,40,49)(H,41,47)/t30-,31-,32-,33+/m0/s1
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n/an/a 2.00E+3n/an/an/an/a6.0n/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of HIV-1 protease at pH 6 using 164 microM peptide substrate

Bioorg Med Chem Lett 3: 2837-2842 (1993)


Article DOI: 10.1016/S0960-894X(01)80775-7
BindingDB Entry DOI: 10.7270/Q22F7NC5
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))		BDBM201
PNG
((2S)-N-[(2S,3S)-4-[(2S)-N'-(cyclohexylmethyl)-2-ac...)
Show SMILES CC(C)[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(CC1CCCCC1)NC(=O)[C@@H](NC(C)=O)C(C)C |r|
Show InChI InChI=1S/C31H51N5O5/c1-20(2)28(32-22(5)37)30(40)34-26(17-24-13-9-7-10-14-24)27(39)19-36(18-25-15-11-8-12-16-25)35-31(41)29(21(3)4)33-23(6)38/h7,9-10,13-14,20-21,25-29,39H,8,11-12,15-19H2,1-6H3,(H,32,37)(H,33,38)(H,34,40)(H,35,41)/t26-,27-,28-,29-/m0/s1
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n/an/a 7.50E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The compound was tested for its inhibitory activity against human cathepsin D

Bioorg Med Chem Lett 3: 2837-2842 (1993)


Article DOI: 10.1016/S0960-894X(01)80775-7
BindingDB Entry DOI: 10.7270/Q22F7NC5
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50281331
PNG
(((R)-1-{N'-Benzyl-N'-[(2S,3S)-3-((S)-2-tert-butoxy...)
Show SMILES CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccccc1)NC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C
Show InChI InChI=1S/C37H57N5O7/c1-24(2)30(39-34(46)48-36(5,6)7)32(44)38-28(21-26-17-13-11-14-18-26)29(43)23-42(22-27-19-15-12-16-20-27)41-33(45)31(25(3)4)40-35(47)49-37(8,9)10/h11-20,24-25,28-31,43H,21-23H2,1-10H3,(H,38,44)(H,39,46)(H,40,47)(H,41,45)/t28-,29-,30-,31+/m0/s1
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n/an/a 5.20E+4n/an/an/an/a6.0n/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of HIV-1 protease at pH 6 using 164 microM peptide substrate

Bioorg Med Chem Lett 3: 2837-2842 (1993)


Article DOI: 10.1016/S0960-894X(01)80775-7
BindingDB Entry DOI: 10.7270/Q22F7NC5
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM201
PNG
((2S)-N-[(2S,3S)-4-[(2S)-N'-(cyclohexylmethyl)-2-ac...)
Show SMILES CC(C)[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(CC1CCCCC1)NC(=O)[C@@H](NC(C)=O)C(C)C |r|
Show InChI InChI=1S/C31H51N5O5/c1-20(2)28(32-22(5)37)30(40)34-26(17-24-13-9-7-10-14-24)27(39)19-36(18-25-15-11-8-12-16-25)35-31(41)29(21(3)4)33-23(6)38/h7,9-10,13-14,20-21,25-29,39H,8,11-12,15-19H2,1-6H3,(H,32,37)(H,33,38)(H,34,40)(H,35,41)/t26-,27-,28-,29-/m0/s1
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n/an/a>5.80E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The compound was tested for its inhibitory activity against human renin

Bioorg Med Chem Lett 3: 2837-2842 (1993)


Article DOI: 10.1016/S0960-894X(01)80775-7
BindingDB Entry DOI: 10.7270/Q22F7NC5
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50281326
PNG
(2-Amino-N-{(S)-3-[N'-((R)-2-amino-3-methyl-butyryl...)
Show SMILES CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccccc1)NC(=O)[C@H](N)C(C)C |r|
Show InChI InChI=1S/C27H41N5O3/c1-18(2)24(28)26(34)30-22(15-20-11-7-5-8-12-20)23(33)17-32(16-21-13-9-6-10-14-21)31-27(35)25(29)19(3)4/h5-14,18-19,22-25,33H,15-17,28-29H2,1-4H3,(H,30,34)(H,31,35)/t22-,23-,24-,25+/m0/s1
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n/an/a>1.00E+5n/an/an/an/a6.0n/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of HIV-1 protease at pH 6 using 164 microM peptide substrate

Bioorg Med Chem Lett 3: 2837-2842 (1993)


Article DOI: 10.1016/S0960-894X(01)80775-7
BindingDB Entry DOI: 10.7270/Q22F7NC5
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50281325
PNG
(((S)-1-{N'-Benzyl-N'-[(2S,3S)-3-((R)-2-benzyloxyca...)
Show SMILES CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
Show InChI InChI=1S/C43H53N5O7/c1-30(2)38(45-42(52)54-28-34-21-13-7-14-22-34)40(50)44-36(25-32-17-9-5-10-18-32)37(49)27-48(26-33-19-11-6-12-20-33)47-41(51)39(31(3)4)46-43(53)55-29-35-23-15-8-16-24-35/h5-24,30-31,36-39,49H,25-29H2,1-4H3,(H,44,50)(H,45,52)(H,46,53)(H,47,51)/t36-,37-,38+,39-/m0/s1
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n/an/a>1.00E+5n/an/an/an/a6.0n/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of HIV-1 protease at pH 6 using 164 microM peptide substrate

Bioorg Med Chem Lett 3: 2837-2842 (1993)


Article DOI: 10.1016/S0960-894X(01)80775-7
BindingDB Entry DOI: 10.7270/Q22F7NC5
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%