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PubMed code 8464047

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
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM316
PNG
((2R,3R)-1,1-dioxo-2-(propan-2-yl)--thiolan-3-yl N-...)
Show SMILES CC(C)[C@@H]1[C@@H](CCS1(=O)=O)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2CC1C(=O)NC(C)(C)C
Show InChI InChI=1S/C32H51N3O6S/c1-21(2)29-28(15-16-42(29,39)40)41-31(38)33-25(17-22-11-7-6-8-12-22)27(36)20-35-19-24-14-10-9-13-23(24)18-26(35)30(37)34-32(3,4)5/h6-8,11-12,21,23-29,36H,9-10,13-20H2,1-5H3,(H,33,38)(H,34,37)/t23-,24+,25-,26?,27+,28+,29+/m0/s1
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n/an/a 3n/an/an/an/a5.530



Merck Research Laboratories



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...


J Med Chem 36: 924-7 (1993)


Article DOI: 10.1021/jm00059a019
BindingDB Entry DOI: 10.7270/Q2959FRS
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM376
PNG
((2S,3S)-2-ethyl-1,1-dioxo--thiolan-3-yl N-[(2S,3R)...)
Show SMILES CC[C@H]1[C@H](CCS1(=O)=O)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2CC1C(=O)NC(C)(C)C
Show InChI InChI=1S/C31H49N3O6S/c1-5-28-27(15-16-41(28,38)39)40-30(37)32-24(17-21-11-7-6-8-12-21)26(35)20-34-19-23-14-10-9-13-22(23)18-25(34)29(36)33-31(2,3)4/h6-8,11-12,22-28,35H,5,9-10,13-20H2,1-4H3,(H,32,37)(H,33,36)/t22-,23+,24-,25?,26+,27-,28-/m0/s1
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n/an/a 5.40n/an/an/an/a5.530



Merck Research Laboratories



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...


J Med Chem 36: 924-7 (1993)


Article DOI: 10.1021/jm00059a019
BindingDB Entry DOI: 10.7270/Q2959FRS
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM315
PNG
((2S,3S)-1,1-dioxo-2-(propan-2-yl)--thiolan-3-yl N-...)
Show SMILES CC(C)[C@H]1[C@H](CCS1(=O)=O)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2CC1C(=O)NC(C)(C)C
Show InChI InChI=1S/C32H51N3O6S/c1-21(2)29-28(15-16-42(29,39)40)41-31(38)33-25(17-22-11-7-6-8-12-22)27(36)20-35-19-24-14-10-9-13-23(24)18-26(35)30(37)34-32(3,4)5/h6-8,11-12,21,23-29,36H,9-10,13-20H2,1-5H3,(H,33,38)(H,34,37)/t23-,24+,25-,26?,27+,28-,29-/m0/s1
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n/an/a 11n/an/an/an/a5.530



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Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...


J Med Chem 36: 924-7 (1993)


Article DOI: 10.1021/jm00059a019
BindingDB Entry DOI: 10.7270/Q2959FRS
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM374
PNG
((2S,3S)-2-methyl-1,1-dioxo--thiolan-3-yl N-[(2S,3R...)
Show SMILES C[C@H]1[C@H](CCS1(=O)=O)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2CC1C(=O)NC(C)(C)C
Show InChI InChI=1S/C30H47N3O6S/c1-20-27(14-15-40(20,37)38)39-29(36)31-24(16-21-10-6-5-7-11-21)26(34)19-33-18-23-13-9-8-12-22(23)17-25(33)28(35)32-30(2,3)4/h5-7,10-11,20,22-27,34H,8-9,12-19H2,1-4H3,(H,31,36)(H,32,35)/t20-,22-,23+,24-,25?,26+,27-/m0/s1
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n/an/a 11.4n/an/an/an/a5.530



Merck Research Laboratories



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...


J Med Chem 36: 924-7 (1993)


Article DOI: 10.1021/jm00059a019
BindingDB Entry DOI: 10.7270/Q2959FRS
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM380
PNG
((2S,3S)-2-(2-methylpropyl)-1,1-dioxo--thiolan-3-yl...)
Show SMILES CC(C)C[C@H]1[C@H](CCS1(=O)=O)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2CC1C(=O)NC(C)(C)C
Show InChI InChI=1S/C33H53N3O6S/c1-22(2)17-30-29(15-16-43(30,40)41)42-32(39)34-26(18-23-11-7-6-8-12-23)28(37)21-36-20-25-14-10-9-13-24(25)19-27(36)31(38)35-33(3,4)5/h6-8,11-12,22,24-30,37H,9-10,13-21H2,1-5H3,(H,34,39)(H,35,38)/t24-,25+,26-,27?,28+,29-,30-/m0/s1
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n/an/a 12n/an/an/an/a5.530



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Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...


J Med Chem 36: 924-7 (1993)


Article DOI: 10.1021/jm00059a019
BindingDB Entry DOI: 10.7270/Q2959FRS
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM377
PNG
((2R,3R)-2-ethyl-1,1-dioxo--thiolan-3-yl N-[(2S,3R)...)
Show SMILES CC[C@@H]1[C@@H](CCS1(=O)=O)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2CC1C(=O)NC(C)(C)C
Show InChI InChI=1S/C31H49N3O6S/c1-5-28-27(15-16-41(28,38)39)40-30(37)32-24(17-21-11-7-6-8-12-21)26(35)20-34-19-23-14-10-9-13-22(23)18-25(34)29(36)33-31(2,3)4/h6-8,11-12,22-28,35H,5,9-10,13-20H2,1-4H3,(H,32,37)(H,33,36)/t22-,23+,24-,25?,26+,27+,28+/m0/s1
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n/an/a 13.1n/an/an/an/a5.530



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Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...


J Med Chem 36: 924-7 (1993)


Article DOI: 10.1021/jm00059a019
BindingDB Entry DOI: 10.7270/Q2959FRS
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM310
PNG
((2R,3R)-2-methyl-1,1-dioxo--thiolan-3-yl N-[(2S,3R...)
Show SMILES C[C@@H]1[C@@H](CCS1(=O)=O)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2CC1C(=O)NC(C)(C)C
Show InChI InChI=1S/C30H47N3O6S/c1-20-27(14-15-40(20,37)38)39-29(36)31-24(16-21-10-6-5-7-11-21)26(34)19-33-18-23-13-9-8-12-22(23)17-25(33)28(35)32-30(2,3)4/h5-7,10-11,20,22-27,34H,8-9,12-19H2,1-4H3,(H,31,36)(H,32,35)/t20-,22+,23-,24+,25?,26-,27-/m1/s1
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n/an/a 22.3n/an/an/an/a5.530



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Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...


J Med Chem 36: 924-7 (1993)


Article DOI: 10.1021/jm00059a019
BindingDB Entry DOI: 10.7270/Q2959FRS
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM381
PNG
((2R,3R)-2-(2-methylpropyl)-1,1-dioxo--thiolan-3-yl...)
Show SMILES CC(C)C[C@@H]1[C@@H](CCS1(=O)=O)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2CC1C(=O)NC(C)(C)C
Show InChI InChI=1S/C33H53N3O6S/c1-22(2)17-30-29(15-16-43(30,40)41)42-32(39)34-26(18-23-11-7-6-8-12-23)28(37)21-36-20-25-14-10-9-13-24(25)19-27(36)31(38)35-33(3,4)5/h6-8,11-12,22,24-30,37H,9-10,13-21H2,1-5H3,(H,34,39)(H,35,38)/t24-,25+,26-,27?,28+,29+,30+/m0/s1
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n/an/a 30n/an/an/an/a5.530



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Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...


J Med Chem 36: 924-7 (1993)


Article DOI: 10.1021/jm00059a019
BindingDB Entry DOI: 10.7270/Q2959FRS
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM372
PNG
((2S,3S)-2-methyloxolan-3-yl N-[(2S,3R)-4-[(4aS,8aS...)
Show SMILES C[C@@H]1OCC[C@@H]1OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2CC1C(=O)NC(C)(C)C
Show InChI InChI=1S/C30H47N3O5/c1-20-27(14-15-37-20)38-29(36)31-24(16-21-10-6-5-7-11-21)26(34)19-33-18-23-13-9-8-12-22(23)17-25(33)28(35)32-30(2,3)4/h5-7,10-11,20,22-27,34H,8-9,12-19H2,1-4H3,(H,31,36)(H,32,35)/t20-,22-,23+,24-,25?,26+,27-/m0/s1
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n/an/a 52.4n/an/an/an/a5.530



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Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...


J Med Chem 36: 924-7 (1993)


Article DOI: 10.1021/jm00059a019
BindingDB Entry DOI: 10.7270/Q2959FRS
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM369
PNG
((3S)-1,1-dioxo--thiolan-3-yl N-[(2S,3R)-4-[(4aS,8a...)
Show SMILES CC(C)(C)NC(=O)C1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCS(=O)(=O)C1
Show InChI InChI=1S/C29H45N3O6S/c1-29(2,3)31-27(34)25-16-21-11-7-8-12-22(21)17-32(25)18-26(33)24(15-20-9-5-4-6-10-20)30-28(35)38-23-13-14-39(36,37)19-23/h4-6,9-10,21-26,33H,7-8,11-19H2,1-3H3,(H,30,35)(H,31,34)/t21-,22+,23-,24-,25?,26+/m0/s1
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Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...


J Med Chem 36: 924-7 (1993)


Article DOI: 10.1021/jm00059a019
BindingDB Entry DOI: 10.7270/Q2959FRS
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM370
PNG
((3R)-1,1-dioxo--thiolan-3-yl N-[(2S,3R)-4-[(4aS,8a...)
Show SMILES CC(C)(C)NC(=O)C1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1CCS(=O)(=O)C1
Show InChI InChI=1S/C29H45N3O6S/c1-29(2,3)31-27(34)25-16-21-11-7-8-12-22(21)17-32(25)18-26(33)24(15-20-9-5-4-6-10-20)30-28(35)38-23-13-14-39(36,37)19-23/h4-6,9-10,21-26,33H,7-8,11-19H2,1-3H3,(H,30,35)(H,31,34)/t21-,22+,23+,24-,25?,26+/m0/s1
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Merck Research Laboratories



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...


J Med Chem 36: 924-7 (1993)


Article DOI: 10.1021/jm00059a019
BindingDB Entry DOI: 10.7270/Q2959FRS
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM368
PNG
((3S)-oxolan-3-yl N-[(2S,3R)-4-[(4aS,8aS)-3-(tert-b...)
Show SMILES CC(C)(C)NC(=O)C1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1
Show InChI InChI=1S/C29H45N3O5/c1-29(2,3)31-27(34)25-16-21-11-7-8-12-22(21)17-32(25)18-26(33)24(15-20-9-5-4-6-10-20)30-28(35)37-23-13-14-36-19-23/h4-6,9-10,21-26,33H,7-8,11-19H2,1-3H3,(H,30,35)(H,31,34)/t21-,22+,23-,24-,25?,26+/m0/s1
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Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...


J Med Chem 36: 924-7 (1993)


Article DOI: 10.1021/jm00059a019
BindingDB Entry DOI: 10.7270/Q2959FRS
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM373
PNG
((2R,3R)-2-methyloxolan-3-yl N-[(2S,3R)-4-[(4aS,8aS...)
Show SMILES C[C@H]1OCC[C@H]1OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2CC1C(=O)NC(C)(C)C
Show InChI InChI=1S/C30H47N3O5/c1-20-27(14-15-37-20)38-29(36)31-24(16-21-10-6-5-7-11-21)26(34)19-33-18-23-13-9-8-12-22(23)17-25(33)28(35)32-30(2,3)4/h5-7,10-11,20,22-27,34H,8-9,12-19H2,1-4H3,(H,31,36)(H,32,35)/t20-,22+,23-,24+,25?,26-,27-/m1/s1
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Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...


J Med Chem 36: 924-7 (1993)


Article DOI: 10.1021/jm00059a019
BindingDB Entry DOI: 10.7270/Q2959FRS
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM371
PNG
(2-methanesulfonylethyl N-[(2S,3R)-4-[(4aS,8aS)-3-(...)
Show SMILES CC(C)(C)NC(=O)C1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCCS(C)(=O)=O
Show InChI InChI=1S/C28H45N3O6S/c1-28(2,3)30-26(33)24-17-21-12-8-9-13-22(21)18-31(24)19-25(32)23(16-20-10-6-5-7-11-20)29-27(34)37-14-15-38(4,35)36/h5-7,10-11,21-25,32H,8-9,12-19H2,1-4H3,(H,29,34)(H,30,33)/t21-,22+,23-,24?,25+/m0/s1
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Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...


J Med Chem 36: 924-7 (1993)


Article DOI: 10.1021/jm00059a019
BindingDB Entry DOI: 10.7270/Q2959FRS
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%