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PubMed code 2002466

Compile data set for download or QSAR
Found 13 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)
BDBM842
PNG
(Benzocycloalkyl Amines deriv. 12 | CHEMBL419923 | ...)
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)[C@H](O)c2ccccc12 |r|
Show InChI InChI=1S/C33H40N2O6/c1-33(2,3)41-32(40)34-26(19-22-14-8-5-9-15-22)27(36)20-23(18-21-12-6-4-7-13-21)31(39)35-28-24-16-10-11-17-25(24)29(37)30(28)38/h4-17,23,26-30,36-38H,18-20H2,1-3H3,(H,34,40)(H,35,39)/t23-,26+,27+,28+,29-,30+/m1/s1
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n/an/a 0.100n/an/an/an/a5.530



Merck Sharp and Dohme 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 34: 1228-30 (1991)


BindingDB Entry DOI: 10.7270/Q2XS5SKZ
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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n/an/a 0.300n/an/an/an/a5.530



Merck Sharp and Dohme 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 34: 1228-30 (1991)


BindingDB Entry DOI: 10.7270/Q2XS5SKZ
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM841
PNG
(Benzocycloalkyl Amines deriv. 11 | tert-butyl N-[(...)
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](Cc2ccccc12)C(N)=O |r|
Show InChI InChI=1S/C34H41N3O5/c1-34(2,3)42-33(41)36-28(19-23-14-8-5-9-15-23)29(38)21-25(18-22-12-6-4-7-13-22)32(40)37-30-26-17-11-10-16-24(26)20-27(30)31(35)39/h4-17,25,27-30,38H,18-21H2,1-3H3,(H2,35,39)(H,36,41)(H,37,40)/t25-,27-,28+,29+,30+/m1/s1
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n/an/a 1.80n/an/an/an/a5.530



Merck Sharp and Dohme 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 34: 1228-30 (1991)


BindingDB Entry DOI: 10.7270/Q2XS5SKZ
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM843
PNG
(Benzocycloalkyl Amines deriv. 13 | tert-butyl N-[(...)
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)[C@H](N)c2ccccc12 |r|
Show InChI InChI=1S/C33H41N3O5/c1-33(2,3)41-32(40)35-26(19-22-14-8-5-9-15-22)27(37)20-23(18-21-12-6-4-7-13-21)31(39)36-29-25-17-11-10-16-24(25)28(34)30(29)38/h4-17,23,26-30,37-38H,18-20,34H2,1-3H3,(H,35,40)(H,36,39)/t23-,26+,27+,28-,29+,30-/m1/s1
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n/an/a 1.90n/an/an/an/a5.530



Merck Sharp and Dohme 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 34: 1228-30 (1991)


BindingDB Entry DOI: 10.7270/Q2XS5SKZ
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM836
PNG
(Benzocycloalkyl Amines deriv. 6 | tert-butyl N-[(2...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1CCCc2ccccc12 |r|
Show InChI InChI=1S/C34H42N2O4/c1-34(2,3)40-33(39)36-30(22-25-15-8-5-9-16-25)31(37)23-27(21-24-13-6-4-7-14-24)32(38)35-29-20-12-18-26-17-10-11-19-28(26)29/h4-11,13-17,19,27,29-31,37H,12,18,20-23H2,1-3H3,(H,35,38)(H,36,39)/t27-,29?,30+,31+/m1/s1
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n/an/a 16n/an/an/an/a5.530



Merck Sharp and Dohme 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 34: 1228-30 (1991)


BindingDB Entry DOI: 10.7270/Q2XS5SKZ
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM833
PNG
(Benzocycloalkyl Amines deriv. 3 | Benzocycloalkyl ...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1Cc2ccccc2C1 |r|
Show InChI InChI=1S/C33H40N2O4/c1-33(2,3)39-32(38)35-29(19-24-14-8-5-9-15-24)30(36)22-27(18-23-12-6-4-7-13-23)31(37)34-28-20-25-16-10-11-17-26(25)21-28/h4-17,27-30,36H,18-22H2,1-3H3,(H,34,37)(H,35,38)/t27-,29+,30+/m1/s1
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n/an/a 19n/an/an/an/a5.530



Merck Sharp and Dohme 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 34: 1228-30 (1991)


BindingDB Entry DOI: 10.7270/Q2XS5SKZ
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM835
PNG
(Benzocycloalkyl Amines deriv. 5 | tert-butyl N-[(2...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCc2ccccc12 |r|
Show InChI InChI=1S/C33H40N2O4/c1-33(2,3)39-32(38)35-29(21-24-14-8-5-9-15-24)30(36)22-26(20-23-12-6-4-7-13-23)31(37)34-28-19-18-25-16-10-11-17-27(25)28/h4-17,26,28-30,36H,18-22H2,1-3H3,(H,34,37)(H,35,38)/t26-,28+,29+,30+/m1/s1
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n/an/a 21n/an/an/an/a5.530



Merck Sharp and Dohme 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 34: 1228-30 (1991)


BindingDB Entry DOI: 10.7270/Q2XS5SKZ
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM837
PNG
(Benzocycloalkyl Amines deriv. 7 | tert-butyl N-[(2...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1Cc2ccccc12 |r|
Show InChI InChI=1S/C32H38N2O4/c1-32(2,3)38-31(37)34-28(19-23-14-8-5-9-15-23)29(35)21-25(18-22-12-6-4-7-13-22)30(36)33-27-20-24-16-10-11-17-26(24)27/h4-17,25,27-29,35H,18-21H2,1-3H3,(H,33,36)(H,34,37)/t25-,27?,28+,29+/m1/s1
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n/an/a 22n/an/an/an/a5.530



Merck Sharp and Dohme 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 34: 1228-30 (1991)


BindingDB Entry DOI: 10.7270/Q2XS5SKZ
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM758
PNG
(CHEMBL277034 | Hydroxyethylene deriv. 9 | tert-but...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1 |r|
Show InChI InChI=1S/C31H38N2O4/c1-31(2,3)37-30(36)33-27(20-24-15-9-5-10-16-24)28(34)21-26(19-23-13-7-4-8-14-23)29(35)32-22-25-17-11-6-12-18-25/h4-18,26-28,34H,19-22H2,1-3H3,(H,32,35)(H,33,36)/t26-,27+,28+/m1/s1
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n/an/a 111n/an/an/an/a5.530



Merck Sharp and Dohme 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 34: 1228-30 (1991)


BindingDB Entry DOI: 10.7270/Q2XS5SKZ
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM833
PNG
(Benzocycloalkyl Amines deriv. 3 | Benzocycloalkyl ...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1Cc2ccccc2C1 |r|
Show InChI InChI=1S/C33H40N2O4/c1-33(2,3)39-32(38)35-29(19-24-14-8-5-9-15-24)30(36)22-27(18-23-12-6-4-7-13-23)31(37)34-28-20-25-16-10-11-17-26(25)21-28/h4-17,27-30,36H,18-22H2,1-3H3,(H,34,37)(H,35,38)/t27-,29+,30+/m1/s1
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Merck Sharp and Dohme 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 34: 1228-30 (1991)


BindingDB Entry DOI: 10.7270/Q2XS5SKZ
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM840
PNG
(Benzocycloalkyl Amines deriv. 10 | tert-butyl N-[(...)
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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n/an/a 229n/an/an/an/a5.530



Merck Sharp and Dohme 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 34: 1228-30 (1991)


BindingDB Entry DOI: 10.7270/Q2XS5SKZ
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM838
PNG
(Benzocycloalkyl Amines deriv. 8 | tert-butyl N-[(2...)
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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n/an/a 259n/an/an/an/a5.530



Merck Sharp and Dohme 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 34: 1228-30 (1991)


BindingDB Entry DOI: 10.7270/Q2XS5SKZ
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM832
PNG
(Benzocycloalkyl Amines deriv. 2 | tert-butyl N-[(2...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NCCc1ccccc1 |r|
Show InChI InChI=1S/C32H40N2O4/c1-32(2,3)38-31(37)34-28(22-26-17-11-6-12-18-26)29(35)23-27(21-25-15-9-5-10-16-25)30(36)33-20-19-24-13-7-4-8-14-24/h4-18,27-29,35H,19-23H2,1-3H3,(H,33,36)(H,34,37)/t27-,28+,29+/m1/s1
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n/an/a 2.80E+3n/an/an/an/a5.530



Merck Sharp and Dohme 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 34: 1228-30 (1991)


BindingDB Entry DOI: 10.7270/Q2XS5SKZ
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%