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Compile Data Set for Download or QSAR

Found 13 hits Enz. Inhib. hit(s) with all data for entry = 315   
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)
BDBM383
PNG
((3S)-oxolan-3-yl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-...)
Show SMILES O[C@@H](C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1 |r|
Show InChI InChI=1S/C33H38N2O6/c36-29(28(18-23-11-5-2-6-12-23)34-33(39)41-26-15-16-40-21-26)20-25(17-22-9-3-1-4-10-22)32(38)35-31-27-14-8-7-13-24(27)19-30(31)37/h1-14,25-26,28-31,36-37H,15-21H2,(H,34,39)(H,35,38)/t25-,26+,28+,29+,30-,31+/m1/s1
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n/an/a<0.0300n/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: 292-4 (1993)


Article DOI: 10.1016/j.bmcl.2005.01.052
BindingDB Entry DOI: 10.7270/Q25D8Q1G
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM384
PNG
((3R)-oxolan-3-yl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-...)
Show SMILES O[C@@H](C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1CCOC1 |r|
Show InChI InChI=1S/C33H38N2O6/c36-29(28(18-23-11-5-2-6-12-23)34-33(39)41-26-15-16-40-21-26)20-25(17-22-9-3-1-4-10-22)32(38)35-31-27-14-8-7-13-24(27)19-30(31)37/h1-14,25-26,28-31,36-37H,15-21H2,(H,34,39)(H,35,38)/t25-,26-,28+,29+,30-,31+/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: 292-4 (1993)


Article DOI: 10.1016/j.bmcl.2005.01.052
BindingDB Entry DOI: 10.7270/Q25D8Q1G
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM386
PNG
((3S)-oxan-3-yl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-5-...)
Show SMILES O[C@@H](C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCCOC1 |r|
Show InChI InChI=1S/C34H40N2O6/c37-30(29(19-24-12-5-2-6-13-24)35-34(40)42-27-15-9-17-41-22-27)21-26(18-23-10-3-1-4-11-23)33(39)36-32-28-16-8-7-14-25(28)20-31(32)38/h1-8,10-14,16,26-27,29-32,37-38H,9,15,17-22H2,(H,35,40)(H,36,39)/t26-,27+,29+,30+,31-,32+/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: 292-4 (1993)


Article DOI: 10.1016/j.bmcl.2005.01.052
BindingDB Entry DOI: 10.7270/Q25D8Q1G
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM387
PNG
((3R)-oxan-3-yl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-5-...)
Show SMILES O[C@@H](C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1CCCOC1 |r|
Show InChI InChI=1S/C34H40N2O6/c37-30(29(19-24-12-5-2-6-13-24)35-34(40)42-27-15-9-17-41-22-27)21-26(18-23-10-3-1-4-11-23)33(39)36-32-28-16-8-7-14-25(28)20-31(32)38/h1-8,10-14,16,26-27,29-32,37-38H,9,15,17-22H2,(H,35,40)(H,36,39)/t26-,27-,29+,30+,31-,32+/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: 292-4 (1993)


Article DOI: 10.1016/j.bmcl.2005.01.052
BindingDB Entry DOI: 10.7270/Q25D8Q1G
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1030
PNG
(CHEMBL296115 | L-685,434 | Urethane deriv. 1 | ter...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C33H40N2O5/c1-33(2,3)40-32(39)34-27(19-23-14-8-5-9-15-23)28(36)21-25(18-22-12-6-4-7-13-22)31(38)35-30-26-17-11-10-16-24(26)20-29(30)37/h4-17,25,27-30,36-37H,18-21H2,1-3H3,(H,34,39)(H,35,38)/t25-,27+,28+,29-,30+/m1/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: 292-4 (1993)


Article DOI: 10.1016/j.bmcl.2005.01.052
BindingDB Entry DOI: 10.7270/Q25D8Q1G
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM385
PNG
(Urethane deriv. 4 | cyclopentyl N-[(2S,3S,5R)-5-be...)
Show SMILES O[C@@H](C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)[C@H](Cc1ccccc1)NC(=O)OC1CCCC1 |r|
Show InChI InChI=1S/C34H40N2O5/c37-30(29(20-24-13-5-2-6-14-24)35-34(40)41-27-16-8-9-17-27)22-26(19-23-11-3-1-4-12-23)33(39)36-32-28-18-10-7-15-25(28)21-31(32)38/h1-7,10-15,18,26-27,29-32,37-38H,8-9,16-17,19-22H2,(H,35,40)(H,36,39)/t26-,29+,30+,31-,32+/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: 292-4 (1993)


Article DOI: 10.1016/j.bmcl.2005.01.052
BindingDB Entry DOI: 10.7270/Q25D8Q1G
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM388
PNG
(Urethane deriv. 7 | oxan-4-yl N-[(2S,3S,5R)-5-benz...)
Show SMILES O[C@@H](C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)[C@H](Cc1ccccc1)NC(=O)OC1CCOCC1 |r|
Show InChI InChI=1S/C34H40N2O6/c37-30(29(20-24-11-5-2-6-12-24)35-34(40)42-27-15-17-41-18-16-27)22-26(19-23-9-3-1-4-10-23)33(39)36-32-28-14-8-7-13-25(28)21-31(32)38/h1-14,26-27,29-32,37-38H,15-22H2,(H,35,40)(H,36,39)/t26-,29+,30+,31-,32+/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: 292-4 (1993)


Article DOI: 10.1016/j.bmcl.2005.01.052
BindingDB Entry DOI: 10.7270/Q25D8Q1G
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM393
PNG
((3R)-3,6-dihydro-2H-pyran-3-yl N-[(2S,3R)-4-[(4aS,...)
Show SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1COCC=C1)C(C2)C(=O)NC(C)(C)C |r,c:31|
Show InChI InChI=1S/C30H45N3O5/c1-30(2,3)32-28(35)26-17-22-12-7-8-13-23(22)18-33(26)19-27(34)25(16-21-10-5-4-6-11-21)31-29(36)38-24-14-9-15-37-20-24/h4-6,9-11,14,22-27,34H,7-8,12-13,15-20H2,1-3H3,(H,31,36)(H,32,35)/t22-,23+,24+,25-,26?,27+/m0/s1
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n/an/a 48.9n/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: 292-4 (1993)


Article DOI: 10.1016/j.bmcl.2005.01.052
BindingDB Entry DOI: 10.7270/Q25D8Q1G
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM395
PNG
((3R)-oxan-3-yl N-[(2S,3R)-4-[(4aS,8aS)-3-(tert-but...)
Show SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1CCCOC1)C(C2)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C30H47N3O5/c1-30(2,3)32-28(35)26-17-22-12-7-8-13-23(22)18-33(26)19-27(34)25(16-21-10-5-4-6-11-21)31-29(36)38-24-14-9-15-37-20-24/h4-6,10-11,22-27,34H,7-9,12-20H2,1-3H3,(H,31,36)(H,32,35)/t22-,23+,24+,25-,26?,27+/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: 292-4 (1993)


Article DOI: 10.1016/j.bmcl.2005.01.052
BindingDB Entry DOI: 10.7270/Q25D8Q1G
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM392
PNG
((3S)-3,6-dihydro-2H-pyran-3-yl N-[(2S,3R)-4-[(4aS,...)
Show SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1COCC=C1)C(C2)C(=O)NC(C)(C)C |r,c:31|
Show InChI InChI=1S/C30H45N3O5/c1-30(2,3)32-28(35)26-17-22-12-7-8-13-23(22)18-33(26)19-27(34)25(16-21-10-5-4-6-11-21)31-29(36)38-24-14-9-15-37-20-24/h4-6,9-11,14,22-27,34H,7-8,12-13,15-20H2,1-3H3,(H,31,36)(H,32,35)/t22-,23+,24-,25-,26?,27+/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: 292-4 (1993)


Article DOI: 10.1016/j.bmcl.2005.01.052
BindingDB Entry DOI: 10.7270/Q25D8Q1G
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM394
PNG
((3S)-oxan-3-yl N-[(2S,3R)-4-[(4aS,8aS)-3-(tert-but...)
Show SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCCOC1)C(C2)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C30H47N3O5/c1-30(2,3)32-28(35)26-17-22-12-7-8-13-23(22)18-33(26)19-27(34)25(16-21-10-5-4-6-11-21)31-29(36)38-24-14-9-15-37-20-24/h4-6,10-11,22-27,34H,7-9,12-20H2,1-3H3,(H,31,36)(H,32,35)/t22-,23+,24-,25-,26?,27+/m0/s1
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n/an/a 392n/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: 292-4 (1993)


Article DOI: 10.1016/j.bmcl.2005.01.052
BindingDB Entry DOI: 10.7270/Q25D8Q1G
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM391
PNG
((3R)-oxolan-3-yl N-[(2S,3R)-4-[(4aS,8aS)-3-(tert-b...)
Show SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1CCOC1)C(C2)C(=O)NC(C)(C)C |r|
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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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: 292-4 (1993)


Article DOI: 10.1016/j.bmcl.2005.01.052
BindingDB Entry DOI: 10.7270/Q25D8Q1G
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM389
PNG
(Urethane deriv. 8 | tert-butyl N-[(2S,3R)-4-[(4aS,...)
Show SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C2)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C29H47N3O4/c1-28(2,3)31-26(34)24-17-21-14-10-11-15-22(21)18-32(24)19-25(33)23(16-20-12-8-7-9-13-20)30-27(35)36-29(4,5)6/h7-9,12-13,21-25,33H,10-11,14-19H2,1-6H3,(H,30,35)(H,31,34)/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: 292-4 (1993)


Article DOI: 10.1016/j.bmcl.2005.01.052
BindingDB Entry DOI: 10.7270/Q25D8Q1G
More data for this
Ligand-Target Pair