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88 similar compounds to monomer 156

Compile data set for download or QSAR
Wt: 704.8
BDBM93
Wt: 566.6
BDBM150
Wt: 536.6
BDBM151
Wt: 606.7
BDBM153
Wt: 620.7
BDBM157
Wt: 648.7
BDBM158
Wt: 724.8
BDBM160
Wt: 622.7
BDBM162
Wt: 562.6
BDBM171
Wt: 590.7
BDBM172
Wt: 618.7
BDBM173
Wt: 646.8
BDBM174
Wt: 698.6
BDBM175
Wt: 674.8
BDBM176
Wt: 592.6
BDBM177
Displayed 1 to 15 (of 88 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 60 hits for monomerid = 93,150,151,153,157,158,160,162,171,172,173,174,175,176,177   
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)
BDBM177
PNG
((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis({...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(CN=O)c2)C(=O)N(Cc2cccc(CN=O)c2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C35H36N4O5/c40-33-31(19-25-9-3-1-4-10-25)38(23-29-15-7-13-27(17-29)21-36-43)35(42)39(24-30-16-8-14-28(18-30)22-37-44)32(34(33)41)20-26-11-5-2-6-12-26/h1-18,31-34,40-41H,19-24H2/t31-,32-,33+,34+/m1/s1
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0.0100n/an/an/an/an/an/an/an/a



The DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of HIV protease, measured by assaying the cleavage of a fluorescent peptide substrate using HPLC


J Med Chem 41: 2019-28 (1998)


Article DOI: 10.1021/jm9704199
BindingDB Entry DOI: 10.7270/Q29K49B0
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM177
PNG
((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis({...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(CN=O)c2)C(=O)N(Cc2cccc(CN=O)c2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C35H36N4O5/c40-33-31(19-25-9-3-1-4-10-25)38(23-29-15-7-13-27(17-29)21-36-43)35(42)39(24-30-16-8-14-28(18-30)22-37-44)32(34(33)41)20-26-11-5-2-6-12-26/h1-18,31-34,40-41H,19-24H2/t31-,32-,33+,34+/m1/s1
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0.0100 -15.6n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Ki values were determined with recombinant single-chain dimeric HIV protease and a fluorescent substrate. The use of single-chain dimeric protease a...


J Med Chem 39: 3514-25 (1996)


Article DOI: 10.1021/jm9602571
BindingDB Entry DOI: 10.7270/Q2ZW1J3M
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM162
PNG
(3-{[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-{[3...)
Show SMILES ONC(=N)c1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(c3)C(=N)NO)C2=O)c1
Show InChI InChI=1S/C35H38N6O5/c36-33(38-45)27-15-7-13-25(17-27)21-40-29(19-23-9-3-1-4-10-23)31(42)32(43)30(20-24-11-5-2-6-12-24)41(35(40)44)22-26-14-8-16-28(18-26)34(37)39-46/h1-18,29-32,42-43,45-46H,19-22H2,(H2,36,38)(H2,37,39)/t29-,30-,31+,32+/m1/s1
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0.0100 -15.6n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company





J Med Chem 39: 3514-25 (1996)


Article DOI: 10.1021/jm9602571
BindingDB Entry DOI: 10.7270/Q2ZW1J3M
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM160
PNG
(3-{[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-{[3...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2ncc[nH]2)C(=O)N(Cc2cccc(c2)C(=O)Nc2ncc[nH]2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C41H40N8O5/c50-35-33(23-27-9-3-1-4-10-27)48(25-29-13-7-15-31(21-29)37(52)46-39-42-17-18-43-39)41(54)49(34(36(35)51)24-28-11-5-2-6-12-28)26-30-14-8-16-32(22-30)38(53)47-40-44-19-20-45-40/h1-22,33-36,50-51H,23-26H2,(H2,42,43,46,52)(H2,44,45,47,53)/t33-,34-,35+,36+/m1/s1
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0.0140n/an/an/an/an/an/an/an/a



Dupont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease


J Med Chem 41: 2411-23 (1998)


Article DOI: 10.1021/jm980103g
BindingDB Entry DOI: 10.7270/Q2H41QJW
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM160
PNG
(3-{[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-{[3...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2ncc[nH]2)C(=O)N(Cc2cccc(c2)C(=O)Nc2ncc[nH]2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C41H40N8O5/c50-35-33(23-27-9-3-1-4-10-27)48(25-29-13-7-15-31(21-29)37(52)46-39-42-17-18-43-39)41(54)49(34(36(35)51)24-28-11-5-2-6-12-28)26-30-14-8-16-32(22-30)38(53)47-40-44-19-20-45-40/h1-22,33-36,50-51H,23-26H2,(H2,42,43,46,52)(H2,44,45,47,53)/t33-,34-,35+,36+/m1/s1
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0.0140n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease


J Med Chem 39: 4299-312 (1996)


Article DOI: 10.1021/jm9602773
BindingDB Entry DOI: 10.7270/Q2T152QJ
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM160
PNG
(3-{[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-{[3...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2ncc[nH]2)C(=O)N(Cc2cccc(c2)C(=O)Nc2ncc[nH]2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C41H40N8O5/c50-35-33(23-27-9-3-1-4-10-27)48(25-29-13-7-15-31(21-29)37(52)46-39-42-17-18-43-39)41(54)49(34(36(35)51)24-28-11-5-2-6-12-28)26-30-14-8-16-32(22-30)38(53)47-40-44-19-20-45-40/h1-22,33-36,50-51H,23-26H2,(H2,42,43,46,52)(H2,44,45,47,53)/t33-,34-,35+,36+/m1/s1
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0.0140n/an/an/an/an/an/an/an/a



DuPont Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to inhibit the purified wild-type HIV-1 Protease


J Med Chem 40: 181-91 (1997)


Article DOI: 10.1021/jm960586t
BindingDB Entry DOI: 10.7270/Q2ST7NZ3
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM160
PNG
(3-{[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-{[3...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2ncc[nH]2)C(=O)N(Cc2cccc(c2)C(=O)Nc2ncc[nH]2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C41H40N8O5/c50-35-33(23-27-9-3-1-4-10-27)48(25-29-13-7-15-31(21-29)37(52)46-39-42-17-18-43-39)41(54)49(34(36(35)51)24-28-11-5-2-6-12-28)26-30-14-8-16-32(22-30)38(53)47-40-44-19-20-45-40/h1-22,33-36,50-51H,23-26H2,(H2,42,43,46,52)(H2,44,45,47,53)/t33-,34-,35+,36+/m1/s1
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0.0140n/an/an/an/an/an/an/an/a



Lindsley F. Kimball Research Institute of The New York Blood Center

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease


J Med Chem 42: 249-59 (1999)


Article DOI: 10.1021/jm980369n
BindingDB Entry DOI: 10.7270/Q2JM28TM
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM160
PNG
(3-{[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-{[3...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2ncc[nH]2)C(=O)N(Cc2cccc(c2)C(=O)Nc2ncc[nH]2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C41H40N8O5/c50-35-33(23-27-9-3-1-4-10-27)48(25-29-13-7-15-31(21-29)37(52)46-39-42-17-18-43-39)41(54)49(34(36(35)51)24-28-11-5-2-6-12-28)26-30-14-8-16-32(22-30)38(53)47-40-44-19-20-45-40/h1-22,33-36,50-51H,23-26H2,(H2,42,43,46,52)(H2,44,45,47,53)/t33-,34-,35+,36+/m1/s1
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0.0140 -15.4n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company





J Med Chem 39: 3514-25 (1996)


Article DOI: 10.1021/jm9602571
BindingDB Entry DOI: 10.7270/Q2ZW1J3M
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM175
PNG
((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis({...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)C(F)(F)F)C(=O)N(Cc2cccc(c2)C(=O)C(F)(F)F)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C37H32F6N2O5/c38-36(39,40)33(48)27-15-7-13-25(17-27)21-44-29(19-23-9-3-1-4-10-23)31(46)32(47)30(20-24-11-5-2-6-12-24)45(35(44)50)22-26-14-8-16-28(18-26)34(49)37(41,42)43/h1-18,29-32,46-47H,19-22H2/t29-,30-,31+,32+/m1/s1
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0.0370n/an/an/an/an/an/an/an/a



The DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of HIV protease, measured by assaying the cleavage of a fluorescent peptide substrate using HPLC


J Med Chem 41: 2019-28 (1998)


Article DOI: 10.1021/jm9704199
BindingDB Entry DOI: 10.7270/Q29K49B0
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM175
PNG
((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis({...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)C(F)(F)F)C(=O)N(Cc2cccc(c2)C(=O)C(F)(F)F)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C37H32F6N2O5/c38-36(39,40)33(48)27-15-7-13-25(17-27)21-44-29(19-23-9-3-1-4-10-23)31(46)32(47)30(20-24-11-5-2-6-12-24)45(35(44)50)22-26-14-8-16-28(18-26)34(49)37(41,42)43/h1-18,29-32,46-47H,19-22H2/t29-,30-,31+,32+/m1/s1
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0.0370 -14.8n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Ki values were determined with recombinant single-chain dimeric HIV protease and a fluorescent substrate. The use of single-chain dimeric protease a...


J Med Chem 39: 3514-25 (1996)


Article DOI: 10.1021/jm9602571
BindingDB Entry DOI: 10.7270/Q2ZW1J3M
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM172
PNG
((4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis[(3-acetylphenyl...)
Show SMILES CC(=O)c1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(c3)C(C)=O)C2=O)c1
Show InChI InChI=1S/C37H38N2O5/c1-25(40)31-17-9-15-29(19-31)23-38-33(21-27-11-5-3-6-12-27)35(42)36(43)34(22-28-13-7-4-8-14-28)39(37(38)44)24-30-16-10-18-32(20-30)26(2)41/h3-20,33-36,42-43H,21-24H2,1-2H3/t33-,34-,35+,36+/m1/s1
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0.0600 -14.5n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Ki values were determined with recombinant single-chain dimeric HIV protease and a fluorescent substrate. The use of single-chain dimeric protease a...


J Med Chem 39: 3514-25 (1996)


Article DOI: 10.1021/jm9602571
BindingDB Entry DOI: 10.7270/Q2ZW1J3M
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM172
PNG
((4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis[(3-acetylphenyl...)
Show SMILES CC(=O)c1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(c3)C(C)=O)C2=O)c1
Show InChI InChI=1S/C37H38N2O5/c1-25(40)31-17-9-15-29(19-31)23-38-33(21-27-11-5-3-6-12-27)35(42)36(43)34(22-28-13-7-4-8-14-28)39(37(38)44)24-30-16-10-18-32(20-30)26(2)41/h3-20,33-36,42-43H,21-24H2,1-2H3/t33-,34-,35+,36+/m1/s1
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0.0600n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition constant of HIV protease inhibitors


J Med Chem 42: 135-52 (1999)


Article DOI: 10.1021/jm9803626
BindingDB Entry DOI: 10.7270/Q2T154V5
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM157
PNG
(3-{[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-{[3...)
Show SMILES CNC(=O)c1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(c3)C(=O)NC)C2=O)c1
Show InChI InChI=1S/C37H40N4O5/c1-38-35(44)29-17-9-15-27(19-29)23-40-31(21-25-11-5-3-6-12-25)33(42)34(43)32(22-26-13-7-4-8-14-26)41(37(40)46)24-28-16-10-18-30(20-28)36(45)39-2/h3-20,31-34,42-43H,21-24H2,1-2H3,(H,38,44)(H,39,45)/t31-,32-,33+,34+/m1/s1
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0.0600n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Binding affinity for HIV-1 protease


J Med Chem 39: 4299-312 (1996)


Article DOI: 10.1021/jm9602773
BindingDB Entry DOI: 10.7270/Q2T152QJ
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM172
PNG
((4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis[(3-acetylphenyl...)
Show SMILES CC(=O)c1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(c3)C(C)=O)C2=O)c1
Show InChI InChI=1S/C37H38N2O5/c1-25(40)31-17-9-15-29(19-31)23-38-33(21-27-11-5-3-6-12-27)35(42)36(43)34(22-28-13-7-4-8-14-28)39(37(38)44)24-30-16-10-18-32(20-30)26(2)41/h3-20,33-36,42-43H,21-24H2,1-2H3/t33-,34-,35+,36+/m1/s1
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0.0600n/an/an/an/an/an/an/an/a



The DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of HIV protease, measured by assaying the cleavage of a fluorescent peptide substrate using HPLC


J Med Chem 41: 2019-28 (1998)


Article DOI: 10.1021/jm9704199
BindingDB Entry DOI: 10.7270/Q29K49B0
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM157
PNG
(3-{[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-{[3...)
Show SMILES CNC(=O)c1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(c3)C(=O)NC)C2=O)c1
Show InChI InChI=1S/C37H40N4O5/c1-38-35(44)29-17-9-15-27(19-29)23-40-31(21-25-11-5-3-6-12-25)33(42)34(43)32(22-26-13-7-4-8-14-26)41(37(40)46)24-28-16-10-18-30(20-28)36(45)39-2/h3-20,31-34,42-43H,21-24H2,1-2H3,(H,38,44)(H,39,45)/t31-,32-,33+,34+/m1/s1
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0.0660n/an/an/an/an/an/an/an/a



Lindsley F. Kimball Research Institute of The New York Blood Center

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease


J Med Chem 42: 249-59 (1999)


Article DOI: 10.1021/jm980369n
BindingDB Entry DOI: 10.7270/Q2JM28TM
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM157
PNG
(3-{[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-{[3...)
Show SMILES CNC(=O)c1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(c3)C(=O)NC)C2=O)c1
Show InChI InChI=1S/C37H40N4O5/c1-38-35(44)29-17-9-15-27(19-29)23-40-31(21-25-11-5-3-6-12-25)33(42)34(43)32(22-26-13-7-4-8-14-26)41(37(40)46)24-28-16-10-18-30(20-28)36(45)39-2/h3-20,31-34,42-43H,21-24H2,1-2H3,(H,38,44)(H,39,45)/t31-,32-,33+,34+/m1/s1
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0.0660n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease


J Med Chem 39: 4299-312 (1996)


Article DOI: 10.1021/jm9602773
BindingDB Entry DOI: 10.7270/Q2T152QJ
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM157
PNG
(3-{[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-{[3...)
Show SMILES CNC(=O)c1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(c3)C(=O)NC)C2=O)c1
Show InChI InChI=1S/C37H40N4O5/c1-38-35(44)29-17-9-15-27(19-29)23-40-31(21-25-11-5-3-6-12-25)33(42)34(43)32(22-26-13-7-4-8-14-26)41(37(40)46)24-28-16-10-18-30(20-28)36(45)39-2/h3-20,31-34,42-43H,21-24H2,1-2H3,(H,38,44)(H,39,45)/t31-,32-,33+,34+/m1/s1
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0.0660 -14.4n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company





J Med Chem 39: 3514-25 (1996)


Article DOI: 10.1021/jm9602571
BindingDB Entry DOI: 10.7270/Q2ZW1J3M
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM157
PNG
(3-{[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-{[3...)
Show SMILES CNC(=O)c1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(c3)C(=O)NC)C2=O)c1
Show InChI InChI=1S/C37H40N4O5/c1-38-35(44)29-17-9-15-27(19-29)23-40-31(21-25-11-5-3-6-12-25)33(42)34(43)32(22-26-13-7-4-8-14-26)41(37(40)46)24-28-16-10-18-30(20-28)36(45)39-2/h3-20,31-34,42-43H,21-24H2,1-2H3,(H,38,44)(H,39,45)/t31-,32-,33+,34+/m1/s1
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0.0660n/an/an/an/an/an/an/an/a



Dupont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease


J Med Chem 41: 2411-23 (1998)


Article DOI: 10.1021/jm980103g
BindingDB Entry DOI: 10.7270/Q2H41QJW
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM158
PNG
(3-{[(4R,5S,6S,7R)-4,7-dibenzyl-3-{[3-(ethylcarbamo...)
Show SMILES CCNC(=O)c1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(c3)C(=O)NCC)C2=O)c1
Show InChI InChI=1S/C39H44N4O5/c1-3-40-37(46)31-19-11-17-29(21-31)25-42-33(23-27-13-7-5-8-14-27)35(44)36(45)34(24-28-15-9-6-10-16-28)43(39(42)48)26-30-18-12-20-32(22-30)38(47)41-4-2/h5-22,33-36,44-45H,3-4,23-26H2,1-2H3,(H,40,46)(H,41,47)/t33-,34-,35+,36+/m1/s1
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0.210n/an/an/an/an/an/an/an/a



Lindsley F. Kimball Research Institute of The New York Blood Center

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease


J Med Chem 42: 249-59 (1999)


Article DOI: 10.1021/jm980369n
BindingDB Entry DOI: 10.7270/Q2JM28TM
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM173
PNG
((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[(...)
Show SMILES CCC(=O)c1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(c3)C(=O)CC)C2=O)c1
Show InChI InChI=1S/C39H42N2O5/c1-3-35(42)31-19-11-17-29(21-31)25-40-33(23-27-13-7-5-8-14-27)37(44)38(45)34(24-28-15-9-6-10-16-28)41(39(40)46)26-30-18-12-20-32(22-30)36(43)4-2/h5-22,33-34,37-38,44-45H,3-4,23-26H2,1-2H3/t33-,34-,37+,38+/m1/s1
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0.210 -13.7n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Ki values were determined with recombinant single-chain dimeric HIV protease and a fluorescent substrate. The use of single-chain dimeric protease a...


J Med Chem 39: 3514-25 (1996)


Article DOI: 10.1021/jm9602571
BindingDB Entry DOI: 10.7270/Q2ZW1J3M
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM158
PNG
(3-{[(4R,5S,6S,7R)-4,7-dibenzyl-3-{[3-(ethylcarbamo...)
Show SMILES CCNC(=O)c1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(c3)C(=O)NCC)C2=O)c1
Show InChI InChI=1S/C39H44N4O5/c1-3-40-37(46)31-19-11-17-29(21-31)25-42-33(23-27-13-7-5-8-14-27)35(44)36(45)34(24-28-15-9-6-10-16-28)43(39(42)48)26-30-18-12-20-32(22-30)38(47)41-4-2/h5-22,33-36,44-45H,3-4,23-26H2,1-2H3,(H,40,46)(H,41,47)/t33-,34-,35+,36+/m1/s1
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0.210n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease


J Med Chem 39: 4299-312 (1996)


Article DOI: 10.1021/jm9602773
BindingDB Entry DOI: 10.7270/Q2T152QJ
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM158
PNG
(3-{[(4R,5S,6S,7R)-4,7-dibenzyl-3-{[3-(ethylcarbamo...)
Show SMILES CCNC(=O)c1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(c3)C(=O)NCC)C2=O)c1
Show InChI InChI=1S/C39H44N4O5/c1-3-40-37(46)31-19-11-17-29(21-31)25-42-33(23-27-13-7-5-8-14-27)35(44)36(45)34(24-28-15-9-6-10-16-28)43(39(42)48)26-30-18-12-20-32(22-30)38(47)41-4-2/h5-22,33-36,44-45H,3-4,23-26H2,1-2H3,(H,40,46)(H,41,47)/t33-,34-,35+,36+/m1/s1
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0.210 -13.7n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company





J Med Chem 39: 3514-25 (1996)


Article DOI: 10.1021/jm9602571
BindingDB Entry DOI: 10.7270/Q2ZW1J3M
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM158
PNG
(3-{[(4R,5S,6S,7R)-4,7-dibenzyl-3-{[3-(ethylcarbamo...)
Show SMILES CCNC(=O)c1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(c3)C(=O)NCC)C2=O)c1
Show InChI InChI=1S/C39H44N4O5/c1-3-40-37(46)31-19-11-17-29(21-31)25-42-33(23-27-13-7-5-8-14-27)35(44)36(45)34(24-28-15-9-6-10-16-28)43(39(42)48)26-30-18-12-20-32(22-30)38(47)41-4-2/h5-22,33-36,44-45H,3-4,23-26H2,1-2H3,(H,40,46)(H,41,47)/t33-,34-,35+,36+/m1/s1
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0.210n/an/an/an/an/an/an/an/a



Dupont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease


J Med Chem 41: 2411-23 (1998)


Article DOI: 10.1021/jm980103g
BindingDB Entry DOI: 10.7270/Q2H41QJW
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM173
PNG
((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[(...)
Show SMILES CCC(=O)c1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(c3)C(=O)CC)C2=O)c1
Show InChI InChI=1S/C39H42N2O5/c1-3-35(42)31-19-11-17-29(21-31)25-40-33(23-27-13-7-5-8-14-27)37(44)38(45)34(24-28-15-9-6-10-16-28)41(39(40)46)26-30-18-12-20-32(22-30)36(43)4-2/h5-22,33-34,37-38,44-45H,3-4,23-26H2,1-2H3/t33-,34-,37+,38+/m1/s1
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0.210n/an/an/an/an/an/an/an/a



The DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of HIV protease, measured by assaying the cleavage of a fluorescent peptide substrate using HPLC


J Med Chem 41: 2019-28 (1998)


Article DOI: 10.1021/jm9704199
BindingDB Entry DOI: 10.7270/Q29K49B0
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM158
PNG
(3-{[(4R,5S,6S,7R)-4,7-dibenzyl-3-{[3-(ethylcarbamo...)
Show SMILES CCNC(=O)c1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(c3)C(=O)NCC)C2=O)c1
Show InChI InChI=1S/C39H44N4O5/c1-3-40-37(46)31-19-11-17-29(21-31)25-42-33(23-27-13-7-5-8-14-27)35(44)36(45)34(24-28-15-9-6-10-16-28)43(39(42)48)26-30-18-12-20-32(22-30)38(47)41-4-2/h5-22,33-36,44-45H,3-4,23-26H2,1-2H3,(H,40,46)(H,41,47)/t33-,34-,35+,36+/m1/s1
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0.210n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Binding affinity for HIV-1 protease


J Med Chem 39: 4299-312 (1996)


Article DOI: 10.1021/jm9602773
BindingDB Entry DOI: 10.7270/Q2T152QJ
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM150
PNG
((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis({...)
Show SMILES OCc1ccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccc(CO)cc3)C2=O)cc1
Show InChI InChI=1S/C35H38N2O5/c38-23-29-15-11-27(12-16-29)21-36-31(19-25-7-3-1-4-8-25)33(40)34(41)32(20-26-9-5-2-6-10-26)37(35(36)42)22-28-13-17-30(24-39)18-14-28/h1-18,31-34,38-41H,19-24H2/t31-,32-,33+,34+/m1/s1
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0.270 -13.6n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Ki values were determined with recombinant single-chain dimeric HIV protease and a fluorescent substrate. The use of single-chain dimeric protease a...


J Med Chem 39: 3514-25 (1996)


Article DOI: 10.1021/jm9602571
BindingDB Entry DOI: 10.7270/Q2ZW1J3M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM150
PNG
((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis({...)
Show SMILES OCc1ccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccc(CO)cc3)C2=O)cc1
Show InChI InChI=1S/C35H38N2O5/c38-23-29-15-11-27(12-16-29)21-36-31(19-25-7-3-1-4-8-25)33(40)34(41)32(20-26-9-5-2-6-10-26)37(35(36)42)22-28-13-17-30(24-39)18-14-28/h1-18,31-34,38-41H,19-24H2/t31-,32-,33+,34+/m1/s1
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0.270n/an/a 3.83n/an/a 2.52E+10n/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Association rate constant for the interaction between inhibitor and HIV-1 protease


J Med Chem 45: 5430-9 (2002)


Article DOI: 10.1021/jm0208370
BindingDB Entry DOI: 10.7270/Q2GH9JP4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM151
PNG
((4R,5S,6S,7R)-1,3-bis[(3-aminophenyl)methyl]-4,7-d...)
Show SMILES Nc1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(N)c3)C2=O)c1
Show InChI InChI=1S/C33H36N4O3/c34-27-15-7-13-25(17-27)21-36-29(19-23-9-3-1-4-10-23)31(38)32(39)30(20-24-11-5-2-6-12-24)37(33(36)40)22-26-14-8-16-28(35)18-26/h1-18,29-32,38-39H,19-22,34-35H2/t29-,30-,31+,32+/m1/s1
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0.280n/an/an/an/an/an/an/an/a



Dupont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease


J Med Chem 41: 2411-23 (1998)


Article DOI: 10.1021/jm980103g
BindingDB Entry DOI: 10.7270/Q2H41QJW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM151
PNG
((4R,5S,6S,7R)-1,3-bis[(3-aminophenyl)methyl]-4,7-d...)
Show SMILES Nc1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(N)c3)C2=O)c1
Show InChI InChI=1S/C33H36N4O3/c34-27-15-7-13-25(17-27)21-36-29(19-23-9-3-1-4-10-23)31(38)32(39)30(20-24-11-5-2-6-12-24)37(33(36)40)22-26-14-8-16-28(35)18-26/h1-18,29-32,38-39H,19-22,34-35H2/t29-,30-,31+,32+/m1/s1
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0.280n/an/an/an/an/an/an/an/a



Lindsley F. Kimball Research Institute of The New York Blood Center

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease


J Med Chem 42: 249-59 (1999)


Article DOI: 10.1021/jm980369n
BindingDB Entry DOI: 10.7270/Q2JM28TM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM151
PNG
((4R,5S,6S,7R)-1,3-bis[(3-aminophenyl)methyl]-4,7-d...)
Show SMILES Nc1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(N)c3)C2=O)c1
Show InChI InChI=1S/C33H36N4O3/c34-27-15-7-13-25(17-27)21-36-29(19-23-9-3-1-4-10-23)31(38)32(39)30(20-24-11-5-2-6-12-24)37(33(36)40)22-26-14-8-16-28(35)18-26/h1-18,29-32,38-39H,19-22,34-35H2/t29-,30-,31+,32+/m1/s1
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0.280n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition constant of HIV protease inhibitors


J Med Chem 42: 135-52 (1999)


Article DOI: 10.1021/jm9803626
BindingDB Entry DOI: 10.7270/Q2T154V5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM151
PNG
((4R,5S,6S,7R)-1,3-bis[(3-aminophenyl)methyl]-4,7-d...)
Show SMILES Nc1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(N)c3)C2=O)c1
Show InChI InChI=1S/C33H36N4O3/c34-27-15-7-13-25(17-27)21-36-29(19-23-9-3-1-4-10-23)31(38)32(39)30(20-24-11-5-2-6-12-24)37(33(36)40)22-26-14-8-16-28(35)18-26/h1-18,29-32,38-39H,19-22,34-35H2/t29-,30-,31+,32+/m1/s1
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0.280n/an/an/an/an/an/an/an/a



The DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of HIV protease, measured by assaying the cleavage of a fluorescent peptide substrate using HPLC


J Med Chem 41: 2019-28 (1998)


Article DOI: 10.1021/jm9704199
BindingDB Entry DOI: 10.7270/Q29K49B0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM151
PNG
((4R,5S,6S,7R)-1,3-bis[(3-aminophenyl)methyl]-4,7-d...)
Show SMILES Nc1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(N)c3)C2=O)c1
Show InChI InChI=1S/C33H36N4O3/c34-27-15-7-13-25(17-27)21-36-29(19-23-9-3-1-4-10-23)31(38)32(39)30(20-24-11-5-2-6-12-24)37(33(36)40)22-26-14-8-16-28(35)18-26/h1-18,29-32,38-39H,19-22,34-35H2/t29-,30-,31+,32+/m1/s1
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0.280n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
HIV protease inhibition.


Bioorg Med Chem Lett 8: 823-8 (1999)


Article DOI: 10.1016/s0960-894x(98)00119-x
BindingDB Entry DOI: 10.7270/Q2DR2TMP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM150
PNG
((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis({...)
Show SMILES OCc1ccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccc(CO)cc3)C2=O)cc1
Show InChI InChI=1S/C35H38N2O5/c38-23-29-15-11-27(12-16-29)21-36-31(19-25-7-3-1-4-8-25)33(40)34(41)32(20-26-9-5-2-6-10-26)37(35(36)42)22-28-13-17-30(24-39)18-14-28/h1-18,31-34,38-41H,19-24H2/t31-,32-,33+,34+/m1/s1
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0.290n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
HIV protease inhibition.


Bioorg Med Chem Lett 8: 823-8 (1999)


Article DOI: 10.1016/s0960-894x(98)00119-x
BindingDB Entry DOI: 10.7270/Q2DR2TMP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 protease


(Human immunodeficiency virus)
BDBM151
PNG
((4R,5S,6S,7R)-1,3-bis[(3-aminophenyl)methyl]-4,7-d...)
Show SMILES Nc1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(N)c3)C2=O)c1
Show InChI InChI=1S/C33H36N4O3/c34-27-15-7-13-25(17-27)21-36-29(19-23-9-3-1-4-10-23)31(38)32(39)30(20-24-11-5-2-6-12-24)37(33(36)40)22-26-14-8-16-28(35)18-26/h1-18,29-32,38-39H,19-22,34-35H2/t29-,30-,31+,32+/m1/s1
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0.300n/an/an/an/an/an/a5.5n/a



DuPont Merck Pharmaceutical Company



Assay Description
Protease inhibition fluorescence-based assay using cyclic ureas to inhibit HIV-protease.


Chem Biol 5: 597-608 (1998)


Article DOI: 10.1124/jpet.104.066092
BindingDB Entry DOI: 10.7270/Q2R78CK2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 protease


(Human immunodeficiency virus)
BDBM150
PNG
((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis({...)
Show SMILES OCc1ccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccc(CO)cc3)C2=O)cc1
Show InChI InChI=1S/C35H38N2O5/c38-23-29-15-11-27(12-16-29)21-36-31(19-25-7-3-1-4-8-25)33(40)34(41)32(20-26-9-5-2-6-10-26)37(35(36)42)22-28-13-17-30(24-39)18-14-28/h1-18,31-34,38-41H,19-24H2/t31-,32-,33+,34+/m1/s1
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0.310n/an/an/an/an/an/a5.5n/a



DuPont Merck Pharmaceutical Company



Assay Description
Protease inhibition fluorescence-based assay using cyclic ureas to inhibit HIV-protease.


Chem Biol 5: 597-608 (1998)


Article DOI: 10.1124/jpet.104.066092
BindingDB Entry DOI: 10.7270/Q2R78CK2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM153
PNG
((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(n...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2ccc3ccccc3c2)C(=O)N(Cc2ccc3ccccc3c2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C41H38N2O3/c44-39-37(25-29-11-3-1-4-12-29)42(27-31-19-21-33-15-7-9-17-35(33)23-31)41(46)43(38(40(39)45)26-30-13-5-2-6-14-30)28-32-20-22-34-16-8-10-18-36(34)24-32/h1-24,37-40,44-45H,25-28H2/t37-,38-,39+,40+/m1/s1
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0.310 -13.5n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Ki values were determined with recombinant single-chain dimeric HIV protease and a fluorescent substrate. The use of single-chain dimeric protease a...


J Med Chem 39: 3514-25 (1996)


Article DOI: 10.1021/jm9602571
BindingDB Entry DOI: 10.7270/Q2ZW1J3M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM151
PNG
((4R,5S,6S,7R)-1,3-bis[(3-aminophenyl)methyl]-4,7-d...)
Show SMILES Nc1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(N)c3)C2=O)c1
Show InChI InChI=1S/C33H36N4O3/c34-27-15-7-13-25(17-27)21-36-29(19-23-9-3-1-4-10-23)31(38)32(39)30(20-24-11-5-2-6-12-24)37(33(36)40)22-26-14-8-16-28(35)18-26/h1-18,29-32,38-39H,19-22,34-35H2/t29-,30-,31+,32+/m1/s1
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0.310n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Affinity of the compound against HIV protease


J Med Chem 40: 4079-88 (1998)


Article DOI: 10.1021/jm970288b
BindingDB Entry DOI: 10.7270/Q2XS5TG1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM150
PNG
((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis({...)
Show SMILES OCc1ccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccc(CO)cc3)C2=O)cc1
Show InChI InChI=1S/C35H38N2O5/c38-23-29-15-11-27(12-16-29)21-36-31(19-25-7-3-1-4-8-25)33(40)34(41)32(20-26-9-5-2-6-10-26)37(35(36)42)22-28-13-17-30(24-39)18-14-28/h1-18,31-34,38-41H,19-24H2/t31-,32-,33+,34+/m1/s1
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0.310n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity was evaluated against HIV protease


Bioorg Med Chem Lett 6: 2919-2924 (1996)


Article DOI: 10.1016/S0960-894X(96)00531-8
BindingDB Entry DOI: 10.7270/Q2QF8SVC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM150
PNG
((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis({...)
Show SMILES OCc1ccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccc(CO)cc3)C2=O)cc1
Show InChI InChI=1S/C35H38N2O5/c38-23-29-15-11-27(12-16-29)21-36-31(19-25-7-3-1-4-8-25)33(40)34(41)32(20-26-9-5-2-6-10-26)37(35(36)42)22-28-13-17-30(24-39)18-14-28/h1-18,31-34,38-41H,19-24H2/t31-,32-,33+,34+/m1/s1
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0.310n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for inhibitory activity against HIV protease


Bioorg Med Chem Lett 5: 3027-3032 (1995)


Article DOI: 10.1016/0960-894X(95)00520-8
BindingDB Entry DOI: 10.7270/Q2R49QQB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM153
PNG
((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(n...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2ccc3ccccc3c2)C(=O)N(Cc2ccc3ccccc3c2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C41H38N2O3/c44-39-37(25-29-11-3-1-4-12-29)42(27-31-19-21-33-15-7-9-17-35(33)23-31)41(46)43(38(40(39)45)26-30-13-5-2-6-14-30)28-32-20-22-34-16-8-10-18-36(34)24-32/h1-24,37-40,44-45H,25-28H2/t37-,38-,39+,40+/m1/s1
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0.310n/an/an/an/an/an/an/an/a



Lindsley F. Kimball Research Institute of The New York Blood Center

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease


J Med Chem 42: 249-59 (1999)


Article DOI: 10.1021/jm980369n
BindingDB Entry DOI: 10.7270/Q2JM28TM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM153
PNG
((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(n...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2ccc3ccccc3c2)C(=O)N(Cc2ccc3ccccc3c2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C41H38N2O3/c44-39-37(25-29-11-3-1-4-12-29)42(27-31-19-21-33-15-7-9-17-35(33)23-31)41(46)43(38(40(39)45)26-30-13-5-2-6-14-30)28-32-20-22-34-16-8-10-18-36(34)24-32/h1-24,37-40,44-45H,25-28H2/t37-,38-,39+,40+/m1/s1
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0.310n/an/an/an/an/an/an/an/a



Dupont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease


J Med Chem 41: 2411-23 (1998)


Article DOI: 10.1021/jm980103g
BindingDB Entry DOI: 10.7270/Q2H41QJW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM150
PNG
((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis({...)
Show SMILES OCc1ccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccc(CO)cc3)C2=O)cc1
Show InChI InChI=1S/C35H38N2O5/c38-23-29-15-11-27(12-16-29)21-36-31(19-25-7-3-1-4-8-25)33(40)34(41)32(20-26-9-5-2-6-10-26)37(35(36)42)22-28-13-17-30(24-39)18-14-28/h1-18,31-34,38-41H,19-24H2/t31-,32-,33+,34+/m1/s1
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0.320n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Affinity of the compound against HIV protease


J Med Chem 40: 4079-88 (1998)


Article DOI: 10.1021/jm970288b
BindingDB Entry DOI: 10.7270/Q2XS5TG1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM150
PNG
((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis({...)
Show SMILES OCc1ccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccc(CO)cc3)C2=O)cc1
Show InChI InChI=1S/C35H38N2O5/c38-23-29-15-11-27(12-16-29)21-36-31(19-25-7-3-1-4-8-25)33(40)34(41)32(20-26-9-5-2-6-10-26)37(35(36)42)22-28-13-17-30(24-39)18-14-28/h1-18,31-34,38-41H,19-24H2/t31-,32-,33+,34+/m1/s1
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0.320n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease


J Med Chem 39: 4299-312 (1996)


Article DOI: 10.1021/jm9602773
BindingDB Entry DOI: 10.7270/Q2T152QJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM150
PNG
((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis({...)
Show SMILES OCc1ccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccc(CO)cc3)C2=O)cc1
Show InChI InChI=1S/C35H38N2O5/c38-23-29-15-11-27(12-16-29)21-36-31(19-25-7-3-1-4-8-25)33(40)34(41)32(20-26-9-5-2-6-10-26)37(35(36)42)22-28-13-17-30(24-39)18-14-28/h1-18,31-34,38-41H,19-24H2/t31-,32-,33+,34+/m1/s1
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0.330n/an/an/an/an/an/an/an/a



DuPont Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to inhibit the purified wild-type HIV-1 Protease


J Med Chem 40: 181-91 (1997)


Article DOI: 10.1021/jm960586t
BindingDB Entry DOI: 10.7270/Q2ST7NZ3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM150
PNG
((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis({...)
Show SMILES OCc1ccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccc(CO)cc3)C2=O)cc1
Show InChI InChI=1S/C35H38N2O5/c38-23-29-15-11-27(12-16-29)21-36-31(19-25-7-3-1-4-8-25)33(40)34(41)32(20-26-9-5-2-6-10-26)37(35(36)42)22-28-13-17-30(24-39)18-14-28/h1-18,31-34,38-41H,19-24H2/t31-,32-,33+,34+/m1/s1
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0.340n/an/an/an/an/an/an/an/a



Dupont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease


J Med Chem 41: 2411-23 (1998)


Article DOI: 10.1021/jm980103g
BindingDB Entry DOI: 10.7270/Q2H41QJW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM151
PNG
((4R,5S,6S,7R)-1,3-bis[(3-aminophenyl)methyl]-4,7-d...)
Show SMILES Nc1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(N)c3)C2=O)c1
Show InChI InChI=1S/C33H36N4O3/c34-27-15-7-13-25(17-27)21-36-29(19-23-9-3-1-4-10-23)31(38)32(39)30(20-24-11-5-2-6-12-24)37(33(36)40)22-26-14-8-16-28(35)18-26/h1-18,29-32,38-39H,19-22,34-35H2/t29-,30-,31+,32+/m1/s1
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0.340n/an/an/an/an/an/an/an/a



DuPont Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to inhibit the purified wild-type HIV-1 Protease


J Med Chem 40: 181-91 (1997)


Article DOI: 10.1021/jm960586t
BindingDB Entry DOI: 10.7270/Q2ST7NZ3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM150
PNG
((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis({...)
Show SMILES OCc1ccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccc(CO)cc3)C2=O)cc1
Show InChI InChI=1S/C35H38N2O5/c38-23-29-15-11-27(12-16-29)21-36-31(19-25-7-3-1-4-8-25)33(40)34(41)32(20-26-9-5-2-6-10-26)37(35(36)42)22-28-13-17-30(24-39)18-14-28/h1-18,31-34,38-41H,19-24H2/t31-,32-,33+,34+/m1/s1
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0.340n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease


Bioorg Med Chem Lett 7: 1365-1370 (1997)


Article DOI: 10.1016/S0960-894X(97)00165-0
BindingDB Entry DOI: 10.7270/Q21G0M7B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM151
PNG
((4R,5S,6S,7R)-1,3-bis[(3-aminophenyl)methyl]-4,7-d...)
Show SMILES Nc1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(N)c3)C2=O)c1
Show InChI InChI=1S/C33H36N4O3/c34-27-15-7-13-25(17-27)21-36-29(19-23-9-3-1-4-10-23)31(38)32(39)30(20-24-11-5-2-6-12-24)37(33(36)40)22-26-14-8-16-28(35)18-26/h1-18,29-32,38-39H,19-22,34-35H2/t29-,30-,31+,32+/m1/s1
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0.340 -13.4n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Ki values were determined with recombinant single-chain dimeric HIV protease and a fluorescent substrate. The use of single-chain dimeric protease a...


J Med Chem 39: 3514-25 (1996)


Article DOI: 10.1021/jm9602571
BindingDB Entry DOI: 10.7270/Q2ZW1J3M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM150
PNG
((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis({...)
Show SMILES OCc1ccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccc(CO)cc3)C2=O)cc1
Show InChI InChI=1S/C35H38N2O5/c38-23-29-15-11-27(12-16-29)21-36-31(19-25-7-3-1-4-8-25)33(40)34(41)32(20-26-9-5-2-6-10-26)37(35(36)42)22-28-13-17-30(24-39)18-14-28/h1-18,31-34,38-41H,19-24H2/t31-,32-,33+,34+/m1/s1
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Article
PubMed
0.340n/an/an/an/an/an/an/an/a



Lindsley F. Kimball Research Institute of The New York Blood Center

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease


J Med Chem 42: 249-59 (1999)


Article DOI: 10.1021/jm980369n
BindingDB Entry DOI: 10.7270/Q2JM28TM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM171
PNG
(3-{[(4R,5S,6S,7R)-4,7-dibenzyl-3-[(3-formylphenyl)...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(C=O)c2)C(=O)N(Cc2cccc(C=O)c2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C35H34N2O5/c38-23-29-15-7-13-27(17-29)21-36-31(19-25-9-3-1-4-10-25)33(40)34(41)32(20-26-11-5-2-6-12-26)37(35(36)42)22-28-14-8-16-30(18-28)24-39/h1-18,23-24,31-34,40-41H,19-22H2/t31-,32-,33+,34+/m1/s1
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0.440 -13.3n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Ki values were determined with recombinant single-chain dimeric HIV protease and a fluorescent substrate. The use of single-chain dimeric protease a...


J Med Chem 39: 3514-25 (1996)


Article DOI: 10.1021/jm9602571
BindingDB Entry DOI: 10.7270/Q2ZW1J3M
More data for this
Ligand-Target Pair
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