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PubMed code 10987441

Compile data set for download or QSAR
Found 10 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)		BDBM50091869
PNG
(CHEMBL302464 | [(S)-1-Benzyl-2-oxo-2-((R)-3-oxo-2-...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC(=O)[C@H]1Sc1ccccc1
Show InChI InChI=1S/C24H28N2O4S/c1-24(2,3)30-23(29)25-19(16-17-10-6-4-7-11-17)21(28)26-15-14-20(27)22(26)31-18-12-8-5-9-13-18/h4-13,19,22H,14-16H2,1-3H3,(H,25,29)/t19-,22+/m0/s1
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n/an/a 8n/an/an/an/an/an/a



Université de la Méditerranée

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of HIV-1 protease

Bioorg Med Chem Lett 10: 2023-6 (2001)


BindingDB Entry DOI: 10.7270/Q2PR7V7J
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50091868
PNG
(CHEMBL294097 | [(S)-1-(4-Benzyloxy-benzyl)-2-oxo-2...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N1CCC(=O)[C@H]1Sc1ccccc1
Show InChI InChI=1S/C31H34N2O5S/c1-31(2,3)38-30(36)32-26(20-22-14-16-24(17-15-22)37-21-23-10-6-4-7-11-23)28(35)33-19-18-27(34)29(33)39-25-12-8-5-9-13-25/h4-17,26,29H,18-21H2,1-3H3,(H,32,36)/t26-,29+/m0/s1
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n/an/a 20n/an/an/an/an/an/a



Université de la Méditerranée

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of HIV-1 protease

Bioorg Med Chem Lett 10: 2023-6 (2001)


BindingDB Entry DOI: 10.7270/Q2PR7V7J
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50091876
PNG
(CHEMBL445105 | [(S)-1-(4-Benzyloxy-benzyl)-2-oxo-2...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N1CCC(=O)[C@@H]1Sc1ccccc1
Show InChI InChI=1S/C31H34N2O5S/c1-31(2,3)38-30(36)32-26(20-22-14-16-24(17-15-22)37-21-23-10-6-4-7-11-23)28(35)33-19-18-27(34)29(33)39-25-12-8-5-9-13-25/h4-17,26,29H,18-21H2,1-3H3,(H,32,36)/t26-,29-/m0/s1
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n/an/a 20n/an/an/an/an/an/a



Université de la Méditerranée

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of HIV-1 protease

Bioorg Med Chem Lett 10: 2023-6 (2001)


BindingDB Entry DOI: 10.7270/Q2PR7V7J
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50091875
PNG
(CHEMBL302902 | [(S)-1-(4-Hydroxy-benzyl)-2-oxo-2-(...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC(=O)[C@@H]1Sc1ccccc1
Show InChI InChI=1S/C24H28N2O5S/c1-24(2,3)31-23(30)25-19(15-16-9-11-17(27)12-10-16)21(29)26-14-13-20(28)22(26)32-18-7-5-4-6-8-18/h4-12,19,22,27H,13-15H2,1-3H3,(H,25,30)/t19-,22-/m0/s1
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n/an/a 25n/an/an/an/an/an/a



Université de la Méditerranée

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of HIV-1 protease

Bioorg Med Chem Lett 10: 2023-6 (2001)


BindingDB Entry DOI: 10.7270/Q2PR7V7J
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50091867
PNG
(CHEMBL293394 | [(S)-1-(4-Hydroxy-benzyl)-2-oxo-2-(...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC(=O)[C@H]1Sc1ccccc1
Show InChI InChI=1S/C24H28N2O5S/c1-24(2,3)31-23(30)25-19(15-16-9-11-17(27)12-10-16)21(29)26-14-13-20(28)22(26)32-18-7-5-4-6-8-18/h4-12,19,22,27H,13-15H2,1-3H3,(H,25,30)/t19-,22+/m0/s1
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n/an/a 26n/an/an/an/an/an/a



Université de la Méditerranée

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of HIV-1 protease

Bioorg Med Chem Lett 10: 2023-6 (2001)


BindingDB Entry DOI: 10.7270/Q2PR7V7J
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50091870
PNG
(CHEMBL294635 | N-[(S)-1-Benzyl-2-oxo-2-(3-oxo-2-ph...)
Show SMILES O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCC(=O)C1Sc1ccccc1)c1cccnc1
Show InChI InChI=1S/C25H23N3O3S/c29-22-13-15-28(25(22)32-20-11-5-2-6-12-20)24(31)21(16-18-8-3-1-4-9-18)27-23(30)19-10-7-14-26-17-19/h1-12,14,17,21,25H,13,15-16H2,(H,27,30)/t21-,25?/m0/s1
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n/an/a 100n/an/an/an/an/an/a



Université de la Méditerranée

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of HIV-1 protease

Bioorg Med Chem Lett 10: 2023-6 (2001)


BindingDB Entry DOI: 10.7270/Q2PR7V7J
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50091873
PNG
(CHEMBL63717 | [(S)-1-Benzyl-2-oxo-2-((S)-3-oxo-2-p...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC(=O)[C@@H]1Sc1ccccc1
Show InChI InChI=1S/C24H28N2O4S/c1-24(2,3)30-23(29)25-19(16-17-10-6-4-7-11-17)21(28)26-15-14-20(27)22(26)31-18-12-8-5-9-13-18/h4-13,19,22H,14-16H2,1-3H3,(H,25,29)/t19-,22-/m0/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



Université de la Méditerranée

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of HIV-1 protease

Bioorg Med Chem Lett 10: 2023-6 (2001)


BindingDB Entry DOI: 10.7270/Q2PR7V7J
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50091871
PNG
(CHEMBL302877 | Quinoline-2-carboxylic acid [(S)-1-...)
Show SMILES O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCC(=O)C1Sc1ccccc1)c1ccc2ccccc2n1
Show InChI InChI=1S/C29H25N3O3S/c33-26-17-18-32(29(26)36-22-12-5-2-6-13-22)28(35)25(19-20-9-3-1-4-10-20)31-27(34)24-16-15-21-11-7-8-14-23(21)30-24/h1-16,25,29H,17-19H2,(H,31,34)/t25-,29?/m0/s1
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n/an/a 5.00E+3n/an/an/an/an/an/a



Université de la Méditerranée

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of HIV-1 protease

Bioorg Med Chem Lett 10: 2023-6 (2001)


BindingDB Entry DOI: 10.7270/Q2PR7V7J
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50091872
PNG
(CHEMBL62621 | [(S)-1-(4-Methoxy-benzyl)-2-oxo-2-((...)
Show SMILES COc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N2CCC(=O)[C@@H]2Sc2ccccc2)cc1
Show InChI InChI=1S/C25H30N2O5S/c1-25(2,3)32-24(30)26-20(16-17-10-12-18(31-4)13-11-17)22(29)27-15-14-21(28)23(27)33-19-8-6-5-7-9-19/h5-13,20,23H,14-16H2,1-4H3,(H,26,30)/t20-,23-/m0/s1
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n/an/a 1.00E+4n/an/an/an/an/an/a



Université de la Méditerranée

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of HIV-1 protease

Bioorg Med Chem Lett 10: 2023-6 (2001)


BindingDB Entry DOI: 10.7270/Q2PR7V7J
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50091874
PNG
(CHEMBL291441 | [(S)-1-(4-Methoxy-benzyl)-2-oxo-2-(...)
Show SMILES COc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N2CCC(=O)[C@H]2Sc2ccccc2)cc1
Show InChI InChI=1S/C25H30N2O5S/c1-25(2,3)32-24(30)26-20(16-17-10-12-18(31-4)13-11-17)22(29)27-15-14-21(28)23(27)33-19-8-6-5-7-9-19/h5-13,20,23H,14-16H2,1-4H3,(H,26,30)/t20-,23+/m0/s1
PDB
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UniProtKB/SwissProt

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PC cid
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UniChem

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PubMed
n/an/a 1.00E+4n/an/an/an/an/an/a



Université de la Méditerranée

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of HIV-1 protease

Bioorg Med Chem Lett 10: 2023-6 (2001)


BindingDB Entry DOI: 10.7270/Q2PR7V7J
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%