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74 similar compounds to monomer 50053910

Compile data set for download or QSAR
Wt: 479.5
BDBM763
Wt: 493.6
BDBM764
Wt: 493.6
BDBM765
Wt: 493.6
BDBM766
Wt: 504.5
BDBM767
Wt: 519.6
BDBM1181
Wt: 537.6
BDBM1182
Wt: 544.6
BDBM1183
Wt: 554.6
BDBM1189
Purchase
Wt: 497.5
BDBM1443
Wt: 514.0
BDBM1444
Wt: 547.5
BDBM1445
Wt: 504.5
BDBM1446
Wt: 514.0
BDBM1448
Wt: 558.4
BDBM1449
Displayed 1 to 15 (of 74 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 25 hits for monomerid = 763,764,765,766,767,1181,1182,1183,1189,1443,1444,1445,1446,1448,1449   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM767
PNG
(4-Cyano-N-[3-[cyclopropyl(5,6,7,8,9,10-hexahydro-4...)
Show SMILES Oc1c2CCCCCCc2oc(=O)c1[C@@H](C1CC1)c1cccc(NS(=O)(=O)c2ccc(cc2)C#N)c1
Show InChI InChI=1S/C28H28N2O5S/c29-17-18-10-14-22(15-11-18)36(33,34)30-21-7-5-6-20(16-21)25(19-12-13-19)26-27(31)23-8-3-1-2-4-9-24(23)35-28(26)32/h5-7,10-11,14-16,19,25,30-31H,1-4,8-9,12-13H2/t25-/m0/s1
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0.800n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease.


Bioorg Med Chem Lett 7: 399-402 (1997)


Article DOI: 10.1016/S0960-894X(97)00031-0
BindingDB Entry DOI: 10.7270/Q21R6QH6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM767
PNG
(4-Cyano-N-[3-[cyclopropyl(5,6,7,8,9,10-hexahydro-4...)
Show SMILES Oc1c2CCCCCCc2oc(=O)c1[C@@H](C1CC1)c1cccc(NS(=O)(=O)c2ccc(cc2)C#N)c1
Show InChI InChI=1S/C28H28N2O5S/c29-17-18-10-14-22(15-11-18)36(33,34)30-21-7-5-6-20(16-21)25(19-12-13-19)26-27(31)23-8-3-1-2-4-9-24(23)35-28(26)32/h5-7,10-11,14-16,19,25,30-31H,1-4,8-9,12-13H2/t25-/m0/s1
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0.800n/an/an/an/an/an/an/an/a



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...


J Med Chem 40: 1149-64 (1997)


Article DOI: 10.1021/jm960441m
BindingDB Entry DOI: 10.7270/Q2736P28
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM767
PNG
(4-Cyano-N-[3-[cyclopropyl(5,6,7,8,9,10-hexahydro-4...)
Show SMILES Oc1c2CCCCCCc2oc(=O)c1[C@@H](C1CC1)c1cccc(NS(=O)(=O)c2ccc(cc2)C#N)c1
Show InChI InChI=1S/C28H28N2O5S/c29-17-18-10-14-22(15-11-18)36(33,34)30-21-7-5-6-20(16-21)25(19-12-13-19)26-27(31)23-8-3-1-2-4-9-24(23)35-28(26)32/h5-7,10-11,14-16,19,25,30-31H,1-4,8-9,12-13H2/t25-/m0/s1
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0.800 -12.3n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...


J Med Chem 38: 4968-71 (1995)


Article DOI: 10.1021/jm020319p
BindingDB Entry DOI: 10.7270/Q2ZP449D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM767
PNG
(4-Cyano-N-[3-[cyclopropyl(5,6,7,8,9,10-hexahydro-4...)
Show SMILES Oc1c2CCCCCCc2oc(=O)c1[C@@H](C1CC1)c1cccc(NS(=O)(=O)c2ccc(cc2)C#N)c1
Show InChI InChI=1S/C28H28N2O5S/c29-17-18-10-14-22(15-11-18)36(33,34)30-21-7-5-6-20(16-21)25(19-12-13-19)26-27(31)23-8-3-1-2-4-9-24(23)35-28(26)32/h5-7,10-11,14-16,19,25,30-31H,1-4,8-9,12-13H2/t25-/m0/s1
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<1n/an/an/an/an/an/an/an/a



Pharmacia & Upjohn

Curated by ChEMBL


Assay Description
Compound was evaluated for in vitro inhibition of human immunodeficiency virus type 1 (HIV-1) Protease


Bioorg Med Chem Lett 8: 1237-42 (1999)


Article DOI: 10.1016/s0960-894x(98)00197-8
BindingDB Entry DOI: 10.7270/Q2K64H7T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1449
PNG
(3-bromo-N-{3-[cyclopropyl({4-hydroxy-2-oxo-2H,5H,6...)
Show SMILES Oc1c2CCCCCCc2oc(=O)c1C(C1CC1)c1cccc(NS(=O)(=O)c2cccc(Br)c2)c1
Show InChI InChI=1S/C27H28BrNO5S/c28-19-8-6-10-21(16-19)35(32,33)29-20-9-5-7-18(15-20)24(17-13-14-17)25-26(30)22-11-3-1-2-4-12-23(22)34-27(25)31/h5-10,15-17,24,29-30H,1-4,11-14H2
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2.60 -11.6n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...


J Med Chem 40: 1149-64 (1997)


Article DOI: 10.1021/jm960441m
BindingDB Entry DOI: 10.7270/Q2736P28
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1448
PNG
(3-chloro-N-{3-[cyclopropyl({4-hydroxy-2-oxo-2H,5H,...)
Show SMILES Oc1c2CCCCCCc2oc(=O)c1C(C1CC1)c1cccc(NS(=O)(=O)c2cccc(Cl)c2)c1
Show InChI InChI=1S/C27H28ClNO5S/c28-19-8-6-10-21(16-19)35(32,33)29-20-9-5-7-18(15-20)24(17-13-14-17)25-26(30)22-11-3-1-2-4-12-23(22)34-27(25)31/h5-10,15-17,24,29-30H,1-4,11-14H2
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2.70 -11.6n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...


J Med Chem 40: 1149-64 (1997)


Article DOI: 10.1021/jm960441m
BindingDB Entry DOI: 10.7270/Q2736P28
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM766
PNG
(Cyclooctylpyranonesulfonamide deriv. 8e | N-{3-[cy...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)Nc1cccc(c1)C(C1CC1)c1c(O)c2CCCCCCc2oc1=O
Show InChI InChI=1S/C28H31NO5S/c1-18-11-15-22(16-12-18)35(32,33)29-21-8-6-7-20(17-21)25(19-13-14-19)26-27(30)23-9-4-2-3-5-10-24(23)34-28(26)31/h6-8,11-12,15-17,19,25,29-30H,2-5,9-10,13-14H2,1H3
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3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease.


Bioorg Med Chem Lett 7: 399-402 (1997)


Article DOI: 10.1016/S0960-894X(97)00031-0
BindingDB Entry DOI: 10.7270/Q21R6QH6
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM766
PNG
(Cyclooctylpyranonesulfonamide deriv. 8e | N-{3-[cy...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)Nc1cccc(c1)C(C1CC1)c1c(O)c2CCCCCCc2oc1=O
Show InChI InChI=1S/C28H31NO5S/c1-18-11-15-22(16-12-18)35(32,33)29-21-8-6-7-20(17-21)25(19-13-14-19)26-27(30)23-9-4-2-3-5-10-24(23)34-28(26)31/h6-8,11-12,15-17,19,25,29-30H,2-5,9-10,13-14H2,1H3
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3 -11.5n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...


J Med Chem 38: 4968-71 (1995)


Article DOI: 10.1021/jm020319p
BindingDB Entry DOI: 10.7270/Q2ZP449D
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM763
PNG
(Cyclooctylpyranonesulfonamide deriv. 8b | N-{3-[(S...)
Show SMILES Oc1c2CCCCCCc2oc(=O)c1[C@@H](C1CC1)c1cccc(NS(=O)(=O)c2ccccc2)c1
Show InChI InChI=1S/C27H29NO5S/c29-26-22-13-6-1-2-7-14-23(22)33-27(30)25(26)24(18-15-16-18)19-9-8-10-20(17-19)28-34(31,32)21-11-4-3-5-12-21/h3-5,8-12,17-18,24,28-29H,1-2,6-7,13-16H2/t24-/m0/s1
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3 -11.5n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...


J Med Chem 38: 4968-71 (1995)


Article DOI: 10.1021/jm020319p
BindingDB Entry DOI: 10.7270/Q2ZP449D
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM763
PNG
(Cyclooctylpyranonesulfonamide deriv. 8b | N-{3-[(S...)
Show SMILES Oc1c2CCCCCCc2oc(=O)c1[C@@H](C1CC1)c1cccc(NS(=O)(=O)c2ccccc2)c1
Show InChI InChI=1S/C27H29NO5S/c29-26-22-13-6-1-2-7-14-23(22)33-27(30)25(26)24(18-15-16-18)19-9-8-10-20(17-19)28-34(31,32)21-11-4-3-5-12-21/h3-5,8-12,17-18,24,28-29H,1-2,6-7,13-16H2/t24-/m0/s1
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3.20 -11.5n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...


J Med Chem 40: 1149-64 (1997)


Article DOI: 10.1021/jm960441m
BindingDB Entry DOI: 10.7270/Q2736P28
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM766
PNG
(Cyclooctylpyranonesulfonamide deriv. 8e | N-{3-[cy...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)Nc1cccc(c1)C(C1CC1)c1c(O)c2CCCCCCc2oc1=O
Show InChI InChI=1S/C28H31NO5S/c1-18-11-15-22(16-12-18)35(32,33)29-21-8-6-7-20(17-21)25(19-13-14-19)26-27(30)23-9-4-2-3-5-10-24(23)34-28(26)31/h6-8,11-12,15-17,19,25,29-30H,2-5,9-10,13-14H2,1H3
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3.30 -11.4n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...


J Med Chem 40: 1149-64 (1997)


Article DOI: 10.1021/jm960441m
BindingDB Entry DOI: 10.7270/Q2736P28
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM765
PNG
(Cyclooctylpyranonesulfonamide deriv. 8d | N-{3-[cy...)
Show SMILES Cc1cccc(c1)S(=O)(=O)Nc1cccc(c1)C(C1CC1)c1c(O)c2CCCCCCc2oc1=O
Show InChI InChI=1S/C28H31NO5S/c1-18-8-6-11-22(16-18)35(32,33)29-21-10-7-9-20(17-21)25(19-14-15-19)26-27(30)23-12-4-2-3-5-13-24(23)34-28(26)31/h6-11,16-17,19,25,29-30H,2-5,12-15H2,1H3
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5 -11.2n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...


J Med Chem 38: 4968-71 (1995)


Article DOI: 10.1021/jm020319p
BindingDB Entry DOI: 10.7270/Q2ZP449D
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM765
PNG
(Cyclooctylpyranonesulfonamide deriv. 8d | N-{3-[cy...)
Show SMILES Cc1cccc(c1)S(=O)(=O)Nc1cccc(c1)C(C1CC1)c1c(O)c2CCCCCCc2oc1=O
Show InChI InChI=1S/C28H31NO5S/c1-18-8-6-11-22(16-18)35(32,33)29-21-10-7-9-20(17-21)25(19-14-15-19)26-27(30)23-12-4-2-3-5-13-24(23)34-28(26)31/h6-11,16-17,19,25,29-30H,2-5,12-15H2,1H3
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5.30 -11.2n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...


J Med Chem 40: 1149-64 (1997)


Article DOI: 10.1021/jm960441m
BindingDB Entry DOI: 10.7270/Q2736P28
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1183
PNG
(4-cyano-N-(3-{cyclopropyl[6-(1,3-dicyclopropylprop...)
Show SMILES Oc1cc(oc(=O)c1C(C1CC1)c1cccc(NS(=O)(=O)c2ccc(cc2)C#N)c1)C(CC1CC1)CC1CC1
Show InChI InChI=1S/C31H32N2O5S/c32-18-21-8-12-26(13-9-21)39(36,37)33-25-3-1-2-23(16-25)29(22-10-11-22)30-27(34)17-28(38-31(30)35)24(14-19-4-5-19)15-20-6-7-20/h1-3,8-9,12-13,16-17,19-20,22,24,29,33-34H,4-7,10-11,14-15H2
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5.40 -11.2n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...


J Med Chem 39: 2400-10 (1996)


Article DOI: 10.1021/jm950888f
BindingDB Entry DOI: 10.7270/Q20K26RK
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1189
PNG
(4-cyano-N-(3-{cyclopropyl[4-hydroxy-2-oxo-6-(1-phe...)
Show SMILES CCC(Cc1ccccc1)c1cc(O)c(C(C2CC2)c2cccc(NS(=O)(=O)c3ccc(cc3)C#N)c2)c(=O)o1
Show InChI InChI=1S/C32H30N2O5S/c1-2-23(17-21-7-4-3-5-8-21)29-19-28(35)31(32(36)39-29)30(24-13-14-24)25-9-6-10-26(18-25)34-40(37,38)27-15-11-22(20-33)12-16-27/h3-12,15-16,18-19,23-24,30,34-35H,2,13-14,17H2,1H3
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5.70 -11.1n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...


J Med Chem 39: 2400-10 (1996)


Article DOI: 10.1021/jm950888f
BindingDB Entry DOI: 10.7270/Q20K26RK
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1446
PNG
(2-cyano-N-{3-[cyclopropyl({4-hydroxy-2-oxo-2H,5H,6...)
Show SMILES Oc1c2CCCCCCc2oc(=O)c1C(C1CC1)c1cccc(NS(=O)(=O)c2ccccc2C#N)c1
Show InChI InChI=1S/C28H28N2O5S/c29-17-20-8-5-6-13-24(20)36(33,34)30-21-10-7-9-19(16-21)25(18-14-15-18)26-27(31)22-11-3-1-2-4-12-23(22)35-28(26)32/h5-10,13,16,18,25,30-31H,1-4,11-12,14-15H2
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7.40 -11.0n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...


J Med Chem 40: 1149-64 (1997)


Article DOI: 10.1021/jm960441m
BindingDB Entry DOI: 10.7270/Q2736P28
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM764
PNG
(Cyclooctylpyranonesulfonamide deriv. 8c | N-{3-[cy...)
Show SMILES Cc1ccccc1S(=O)(=O)Nc1cccc(c1)C(C1CC1)c1c(O)c2CCCCCCc2oc1=O
Show InChI InChI=1S/C28H31NO5S/c1-18-9-6-7-14-24(18)35(32,33)29-21-11-8-10-20(17-21)25(19-15-16-19)26-27(30)22-12-4-2-3-5-13-23(22)34-28(26)31/h6-11,14,17,19,25,29-30H,2-5,12-13,15-16H2,1H3
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9 -10.9n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...


J Med Chem 38: 4968-71 (1995)


Article DOI: 10.1021/jm020319p
BindingDB Entry DOI: 10.7270/Q2ZP449D
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1444
PNG
(2-chloro-N-{3-[cyclopropyl({4-hydroxy-2-oxo-2H,5H,...)
Show SMILES Oc1c2CCCCCCc2oc(=O)c1C(C1CC1)c1cccc(NS(=O)(=O)c2ccccc2Cl)c1
Show InChI InChI=1S/C27H28ClNO5S/c28-21-11-5-6-13-23(21)35(32,33)29-19-9-7-8-18(16-19)24(17-14-15-17)25-26(30)20-10-3-1-2-4-12-22(20)34-27(25)31/h5-9,11,13,16-17,24,29-30H,1-4,10,12,14-15H2
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9.30 -10.8n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...


J Med Chem 40: 1149-64 (1997)


Article DOI: 10.1021/jm960441m
BindingDB Entry DOI: 10.7270/Q2736P28
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM764
PNG
(Cyclooctylpyranonesulfonamide deriv. 8c | N-{3-[cy...)
Show SMILES Cc1ccccc1S(=O)(=O)Nc1cccc(c1)C(C1CC1)c1c(O)c2CCCCCCc2oc1=O
Show InChI InChI=1S/C28H31NO5S/c1-18-9-6-7-14-24(18)35(32,33)29-21-11-8-10-20(17-21)25(19-15-16-19)26-27(30)22-12-4-2-3-5-13-23(22)34-28(26)31/h6-11,14,17,19,25,29-30H,2-5,12-13,15-16H2,1H3
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9.30 -10.8n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...


J Med Chem 40: 1149-64 (1997)


Article DOI: 10.1021/jm960441m
BindingDB Entry DOI: 10.7270/Q2736P28
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1443
PNG
(N-{3-[cyclopropyl({4-hydroxy-2-oxo-2H,5H,6H,7H,8H,...)
Show SMILES Oc1c2CCCCCCc2oc(=O)c1C(C1CC1)c1cccc(NS(=O)(=O)c2ccccc2F)c1
Show InChI InChI=1S/C27H28FNO5S/c28-21-11-5-6-13-23(21)35(32,33)29-19-9-7-8-18(16-19)24(17-14-15-17)25-26(30)20-10-3-1-2-4-12-22(20)34-27(25)31/h5-9,11,13,16-17,24,29-30H,1-4,10,12,14-15H2
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11 -10.7n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...


J Med Chem 40: 1149-64 (1997)


Article DOI: 10.1021/jm960441m
BindingDB Entry DOI: 10.7270/Q2736P28
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1182
PNG
(CHEMBL80882 | N-(3-{cyclopropyl[6-(1,3-dicycloprop...)
Show SMILES Oc1cc(oc(=O)c1C(C1CC1)c1cccc(NS(=O)(=O)c2ccc(F)cc2)c1)C(CC1CC1)CC1CC1
Show InChI InChI=1S/C30H32FNO5S/c31-23-10-12-25(13-11-23)38(35,36)32-24-3-1-2-21(16-24)28(20-8-9-20)29-26(33)17-27(37-30(29)34)22(14-18-4-5-18)15-19-6-7-19/h1-3,10-13,16-20,22,28,32-33H,4-9,14-15H2
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16 -10.5n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...


J Med Chem 39: 2400-10 (1996)


Article DOI: 10.1021/jm950888f
BindingDB Entry DOI: 10.7270/Q20K26RK
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM1182
PNG
(CHEMBL80882 | N-(3-{cyclopropyl[6-(1,3-dicycloprop...)
Show SMILES Oc1cc(oc(=O)c1C(C1CC1)c1cccc(NS(=O)(=O)c2ccc(F)cc2)c1)C(CC1CC1)CC1CC1
Show InChI InChI=1S/C30H32FNO5S/c31-23-10-12-25(13-11-23)38(35,36)32-24-3-1-2-21(16-24)28(20-8-9-20)29-26(33)17-27(37-30(29)34)22(14-18-4-5-18)15-19-6-7-19/h1-3,10-13,16-20,22,28,32-33H,4-9,14-15H2
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16n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease.


Bioorg Med Chem Lett 7: 399-402 (1997)


Article DOI: 10.1016/S0960-894X(97)00031-0
BindingDB Entry DOI: 10.7270/Q21R6QH6
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1445
PNG
(N-{3-[cyclopropyl({4-hydroxy-2-oxo-2H,5H,6H,7H,8H,...)
Show SMILES Oc1c2CCCCCCc2oc(=O)c1C(C1CC1)c1cccc(NS(=O)(=O)c2ccccc2C(F)(F)F)c1
Show InChI InChI=1S/C28H28F3NO5S/c29-28(30,31)21-11-5-6-13-23(21)38(35,36)32-19-9-7-8-18(16-19)24(17-14-15-17)25-26(33)20-10-3-1-2-4-12-22(20)37-27(25)34/h5-9,11,13,16-17,24,32-33H,1-4,10,12,14-15H2
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21 -10.4n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...


J Med Chem 40: 1149-64 (1997)


Article DOI: 10.1021/jm960441m
BindingDB Entry DOI: 10.7270/Q2736P28
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1181
PNG
(N-(3-{cyclopropyl[6-(1,3-dicyclopropylpropan-2-yl)...)
Show SMILES Oc1cc(oc(=O)c1C(C1CC1)c1cccc(NS(=O)(=O)c2ccccc2)c1)C(CC1CC1)CC1CC1
Show InChI InChI=1S/C30H33NO5S/c32-26-18-27(23(15-19-9-10-19)16-20-11-12-20)36-30(33)29(26)28(21-13-14-21)22-5-4-6-24(17-22)31-37(34,35)25-7-2-1-3-8-25/h1-8,17-21,23,28,31-32H,9-16H2
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23 -10.3n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...


J Med Chem 39: 2400-10 (1996)


Article DOI: 10.1021/jm950888f
BindingDB Entry DOI: 10.7270/Q20K26RK
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM767
PNG
(4-Cyano-N-[3-[cyclopropyl(5,6,7,8,9,10-hexahydro-4...)
Show SMILES Oc1c2CCCCCCc2oc(=O)c1[C@@H](C1CC1)c1cccc(NS(=O)(=O)c2ccc(cc2)C#N)c1
Show InChI InChI=1S/C28H28N2O5S/c29-17-18-10-14-22(15-11-18)36(33,34)30-21-7-5-6-20(16-21)25(19-12-13-19)26-27(31)23-8-3-1-2-4-9-24(23)35-28(26)32/h5-7,10-11,14-16,19,25,30-31H,1-4,8-9,12-13H2/t25-/m0/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



Pharmacia & Upjohn

Curated by ChEMBL


Assay Description
Compound was evaluated for in vitro inhibition of human immunodeficiency virus type 1 (HIV-1) Protease


Bioorg Med Chem Lett 8: 1237-42 (1999)


Article DOI: 10.1016/s0960-894x(98)00197-8
BindingDB Entry DOI: 10.7270/Q2K64H7T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)