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PubMed code 8667359

Compile data set for download or QSAR
Found 36 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
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM7031
PNG
((4R,5S,6S,7R)-4,7-bis(2H-1,3-benzodioxol-5-ylmethy...)
Show SMILES CC(=O)c1cccc(CN2[C@H](Cc3ccc4OCOc4c3)[C@H](O)[C@@H](O)[C@@H](Cc3ccc4OCOc4c3)N(Cc3cccc(c3)C(C)=O)C2=O)c1
Show InChI InChI=1S/C39H38N2O9/c1-23(42)29-7-3-5-27(13-29)19-40-31(15-25-9-11-33-35(17-25)49-21-47-33)37(44)38(45)32(16-26-10-12-34-36(18-26)50-22-48-34)41(39(40)46)20-28-6-4-8-30(14-28)24(2)43/h3-14,17-18,31-32,37-38,44-45H,15-16,19-22H2,1-2H3/t31-,32-,37+,38+/m1/s1
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 0.0430 -61.6n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...

J Med Chem 39: 2156-69 (1996)


Article DOI: 10.1021/jm960083n
BindingDB Entry DOI: 10.7270/Q257197T
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM7034
PNG
((4R,5S,6S,7R)-1,3-bis[(3-acetylphenyl)methyl]-5,6-...)
Show SMILES CN1CCOc2ccc(C[C@@H]3[C@H](O)[C@@H](O)[C@@H](Cc4ccc5OCCN(C)c5c4)N(Cc4cccc(c4)C(C)=O)C(=O)N3Cc3cccc(c3)C(C)=O)cc12
Show InChI InChI=1S/C43H48N4O7/c1-27(48)33-9-5-7-31(19-33)25-46-37(23-29-11-13-39-35(21-29)44(3)15-17-53-39)41(50)42(51)38(24-30-12-14-40-36(22-30)45(4)16-18-54-40)47(43(46)52)26-32-8-6-10-34(20-32)28(2)49/h5-14,19-22,37-38,41-42,50-51H,15-18,23-26H2,1-4H3/t37-,38-,41+,42+/m1/s1
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 0.0800 -59.9n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...

J Med Chem 39: 2156-69 (1996)


Article DOI: 10.1021/jm960083n
BindingDB Entry DOI: 10.7270/Q257197T
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM7033
PNG
((4R,5S,6S,7R)-4,7-bis[(3,5-dimethoxyphenyl)methyl]...)
Show SMILES COc1cc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3cc(OC)cc(OC)c3)N(Cc3cccc(c3)C(C)=O)C(=O)N2Cc2cccc(c2)C(C)=O)cc(OC)c1
Show InChI InChI=1S/C41H46N2O9/c1-25(44)31-11-7-9-27(13-31)23-42-37(19-29-15-33(49-3)21-34(16-29)50-4)39(46)40(47)38(20-30-17-35(51-5)22-36(18-30)52-6)43(41(42)48)24-28-10-8-12-32(14-28)26(2)45/h7-18,21-22,37-40,46-47H,19-20,23-24H2,1-6H3/t37-,38-,39+,40+/m1/s1
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 0.400 -55.8n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...

J Med Chem 39: 2156-69 (1996)


Article DOI: 10.1021/jm960083n
BindingDB Entry DOI: 10.7270/Q257197T
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM7066
PNG
((4R,5S,6S,7R)-1,3-bis(cyclopropylmethyl)-5,6-dihyd...)
Show SMILES COc1cccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3cccc(OC)c3)N(CC3CC3)C(=O)N2CC2CC2)c1
Show InChI InChI=1S/C29H38N2O5/c1-35-23-7-3-5-21(13-23)15-25-27(32)28(33)26(16-22-6-4-8-24(14-22)36-2)31(18-20-11-12-20)29(34)30(25)17-19-9-10-19/h3-8,13-14,19-20,25-28,32-33H,9-12,15-18H2,1-2H3/t25-,26-,27+,28+/m1/s1
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 0.870n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...

J Med Chem 39: 2156-69 (1996)


Article DOI: 10.1021/jm960083n
BindingDB Entry DOI: 10.7270/Q257197T
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM7051
PNG
((4R,5S,6S,7R)-1,3-dibenzyl-5,6-dihydroxy-4,7-bis[(...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccc(O)cc2)N(Cc2ccccc2)C(=O)N(Cc2ccccc2)[C@@H]1Cc1ccc(O)cc1
Show InChI InChI=1S/C33H34N2O5/c36-27-15-11-23(12-16-27)19-29-31(38)32(39)30(20-24-13-17-28(37)18-14-24)35(22-26-9-5-2-6-10-26)33(40)34(29)21-25-7-3-1-4-8-25/h1-18,29-32,36-39H,19-22H2/t29-,30-,31+,32+/m1/s1
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 1.10n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...

J Med Chem 39: 2156-69 (1996)


Article DOI: 10.1021/jm960083n
BindingDB Entry DOI: 10.7270/Q257197T
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM7036
PNG
((4R,5S,6S,7R)-1,3-dibenzyl-5,6-dihydroxy-4,7-bis({...)
Show SMILES CC(C)c1ccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3ccc(cc3)C(C)C)N(Cc3ccccc3)C(=O)N2Cc2ccccc2)cc1
Show InChI InChI=1S/C39H46N2O3/c1-27(2)33-19-15-29(16-20-33)23-35-37(42)38(43)36(24-30-17-21-34(22-18-30)28(3)4)41(26-32-13-9-6-10-14-32)39(44)40(35)25-31-11-7-5-8-12-31/h5-22,27-28,35-38,42-43H,23-26H2,1-4H3/t35-,36-,37+,38+/m1/s1
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 1.10 -53.2n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...

J Med Chem 39: 2156-69 (1996)


Article DOI: 10.1021/jm960083n
BindingDB Entry DOI: 10.7270/Q257197T
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM7032
PNG
((4R,5S,6S,7R)-4,7-bis(2H-1,3-benzodioxol-5-ylmethy...)
Show SMILES CC(=O)c1cc(CN2[C@H](Cc3ccc4OCOc4c3)[C@H](O)[C@@H](O)[C@@H](Cc3ccc4OCOc4c3)N(Cc3ccc(F)c(c3)C(C)=O)C2=O)ccc1F
Show InChI InChI=1S/C39H36F2N2O9/c1-21(44)27-11-25(3-7-29(27)40)17-42-31(13-23-5-9-33-35(15-23)51-19-49-33)37(46)38(47)32(14-24-6-10-34-36(16-24)52-20-50-34)43(39(42)48)18-26-4-8-30(41)28(12-26)22(2)45/h3-12,15-16,31-32,37-38,46-47H,13-14,17-20H2,1-2H3/t31-,32-,37+,38+/m1/s1
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 1.5 -52.4n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...

J Med Chem 39: 2156-69 (1996)


Article DOI: 10.1021/jm960083n
BindingDB Entry DOI: 10.7270/Q257197T
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM7045
PNG
((4R,5S,6S,7R)-1,3-dibenzyl-5,6-dihydroxy-4,7-bis({...)
Show SMILES CSc1cccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3cccc(SC)c3)N(Cc3ccccc3)C(=O)N2Cc2ccccc2)c1
Show InChI InChI=1S/C35H38N2O3S2/c1-41-29-17-9-15-27(19-29)21-31-33(38)34(39)32(22-28-16-10-18-30(20-28)42-2)37(24-26-13-7-4-8-14-26)35(40)36(31)23-25-11-5-3-6-12-25/h3-20,31-34,38-39H,21-24H2,1-2H3/t31-,32-,33+,34+/m1/s1
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 2.5 -51.1n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...

J Med Chem 39: 2156-69 (1996)


Article DOI: 10.1021/jm960083n
BindingDB Entry DOI: 10.7270/Q257197T
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM7046
PNG
((4R,5S,6S,7R)-1,3-dibenzyl-5,6-dihydroxy-4,7-bis[(...)
Show SMILES CS(=O)(=O)c1ccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3ccc(cc3)S(C)(=O)=O)N(Cc3ccccc3)C(=O)N2Cc2ccccc2)cc1
Show InChI InChI=1S/C35H38N2O7S2/c1-45(41,42)29-17-13-25(14-18-29)21-31-33(38)34(39)32(22-26-15-19-30(20-16-26)46(2,43)44)37(24-28-11-7-4-8-12-28)35(40)36(31)23-27-9-5-3-6-10-27/h3-20,31-34,38-39H,21-24H2,1-2H3/t31-,32-,33+,34+/m1/s1
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 2.5 -51.1n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...

J Med Chem 39: 2156-69 (1996)


Article DOI: 10.1021/jm960083n
BindingDB Entry DOI: 10.7270/Q257197T
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM7070
PNG
((4R,5S,6S,7R)-1,3-bis(cyclopropylmethyl)-4,7-bis[(...)
Show SMILES COc1cc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3cc(OC)cc(OC)c3)N(CC3CC3)C(=O)N2CC2CC2)cc(OC)c1
Show InChI InChI=1S/C31H42N2O7/c1-37-23-9-21(10-24(15-23)38-2)13-27-29(34)30(35)28(14-22-11-25(39-3)16-26(12-22)40-4)33(18-20-7-8-20)31(36)32(27)17-19-5-6-19/h9-12,15-16,19-20,27-30,34-35H,5-8,13-14,17-18H2,1-4H3/t27-,28-,29+,30+/m1/s1
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 2.70n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...

J Med Chem 39: 2156-69 (1996)


Article DOI: 10.1021/jm960083n
BindingDB Entry DOI: 10.7270/Q257197T
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM7052
PNG
((4R,5S,6S,7R)-4,7-bis[(3-aminophenyl)methyl]-1,3-d...)
Show SMILES Nc1cccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3cccc(N)c3)N(Cc3ccccc3)C(=O)N2Cc2ccccc2)c1
Show InChI InChI=1S/C33H36N4O3/c34-27-15-7-13-25(17-27)19-29-31(38)32(39)30(20-26-14-8-16-28(35)18-26)37(22-24-11-5-2-6-12-24)33(40)36(29)21-23-9-3-1-4-10-23/h1-18,29-32,38-39H,19-22,34-35H2/t29-,30-,31+,32+/m1/s1
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 2.80n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...

J Med Chem 39: 2156-69 (1996)


Article DOI: 10.1021/jm960083n
BindingDB Entry DOI: 10.7270/Q257197T
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM7068
PNG
((4R,5S,6S,7R)-1,3-bis(cyclopropylmethyl)-5,6-dihyd...)
Show SMILES COc1ccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3ccc(OC)cc3)N(CC3CC3)C(=O)N2CC2CC2)cc1
Show InChI InChI=1S/C29H38N2O5/c1-35-23-11-7-19(8-12-23)15-25-27(32)28(33)26(16-20-9-13-24(36-2)14-10-20)31(18-22-5-6-22)29(34)30(25)17-21-3-4-21/h7-14,21-22,25-28,32-33H,3-6,15-18H2,1-2H3/t25-,26-,27+,28+/m1/s1
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 2.90n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...

J Med Chem 39: 2156-69 (1996)


Article DOI: 10.1021/jm960083n
BindingDB Entry DOI: 10.7270/Q257197T
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM7037
PNG
((4R,5S,6S,7R)-1,3-dibenzyl-5,6-dihydroxy-4,7-bis({...)
Show SMILES CSc1ccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3ccc(SC)cc3)N(Cc3ccccc3)C(=O)N2Cc2ccccc2)cc1
Show InChI InChI=1S/C35H38N2O3S2/c1-41-29-17-13-25(14-18-29)21-31-33(38)34(39)32(22-26-15-19-30(42-2)20-16-26)37(24-28-11-7-4-8-12-28)35(40)36(31)23-27-9-5-3-6-10-27/h3-20,31-34,38-39H,21-24H2,1-2H3/t31-,32-,33+,34+/m1/s1
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 3.40 -50.3n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...

J Med Chem 39: 2156-69 (1996)


Article DOI: 10.1021/jm960083n
BindingDB Entry DOI: 10.7270/Q257197T
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM7053
PNG
((4R,5S,6S,7R)-1,3-dibenzyl-4,7-bis({[3-(dimethylam...)
Show SMILES CN(C)c1cccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3cccc(c3)N(C)C)N(Cc3ccccc3)C(=O)N2Cc2ccccc2)c1
Show InChI InChI=1S/C37H44N4O3/c1-38(2)31-19-11-17-29(21-31)23-33-35(42)36(43)34(24-30-18-12-20-32(22-30)39(3)4)41(26-28-15-9-6-10-16-28)37(44)40(33)25-27-13-7-5-8-14-27/h5-22,33-36,42-43H,23-26H2,1-4H3/t33-,34-,35+,36+/m1/s1
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 4.30n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...

J Med Chem 39: 2156-69 (1996)


Article DOI: 10.1021/jm960083n
BindingDB Entry DOI: 10.7270/Q257197T
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM7069
PNG
((4R,5S,6S,7R)-1,3-bis(cyclopropylmethyl)-5,6-dihyd...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccc3ccccc3c2)N(CC2CC2)C(=O)N(CC2CC2)[C@@H]1Cc1ccc2ccccc2c1
Show InChI InChI=1S/C35H38N2O3/c38-33-31(19-25-13-15-27-5-1-3-7-29(27)17-25)36(21-23-9-10-23)35(40)37(22-24-11-12-24)32(34(33)39)20-26-14-16-28-6-2-4-8-30(28)18-26/h1-8,13-18,23-24,31-34,38-39H,9-12,19-22H2/t31-,32-,33+,34+/m1/s1
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 4.30n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...

J Med Chem 39: 2156-69 (1996)


Article DOI: 10.1021/jm960083n
BindingDB Entry DOI: 10.7270/Q257197T
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM7049
PNG
((4R,5S,6S,7R)-1,3-dibenzyl-5,6-dihydroxy-4,7-bis[(...)
Show SMILES COc1cccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3cccc(OC)c3)N(Cc3ccccc3)C(=O)N2Cc2ccccc2)c1
Show InChI InChI=1S/C35H38N2O5/c1-41-29-17-9-15-27(19-29)21-31-33(38)34(39)32(22-28-16-10-18-30(20-28)42-2)37(24-26-13-7-4-8-14-26)35(40)36(31)23-25-11-5-3-6-12-25/h3-20,31-34,38-39H,21-24H2,1-2H3/t31-,32-,33+,34+/m1/s1
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 4.70 -49.4n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...

J Med Chem 39: 2156-69 (1996)


Article DOI: 10.1021/jm960083n
BindingDB Entry DOI: 10.7270/Q257197T
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM7064
PNG
((4R,5S,6S,7R)-1,3-bis(cyclopropylmethyl)-4,7-bis[(...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccc(F)cc2)N(CC2CC2)C(=O)N(CC2CC2)[C@@H]1Cc1ccc(F)cc1
Show InChI InChI=1S/C27H32F2N2O3/c28-21-9-5-17(6-10-21)13-23-25(32)26(33)24(14-18-7-11-22(29)12-8-18)31(16-20-3-4-20)27(34)30(23)15-19-1-2-19/h5-12,19-20,23-26,32-33H,1-4,13-16H2/t23-,24-,25+,26+/m1/s1
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 5.80n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...

J Med Chem 39: 2156-69 (1996)


Article DOI: 10.1021/jm960083n
BindingDB Entry DOI: 10.7270/Q257197T
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM7054
PNG
((4R,5S,6S,7R)-4,7-bis[(4-aminophenyl)methyl]-1,3-d...)
Show SMILES Nc1ccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3ccc(N)cc3)N(Cc3ccccc3)C(=O)N2Cc2ccccc2)cc1
Show InChI InChI=1S/C33H36N4O3/c34-27-15-11-23(12-16-27)19-29-31(38)32(39)30(20-24-13-17-28(35)18-14-24)37(22-26-9-5-2-6-10-26)33(40)36(29)21-25-7-3-1-4-8-25/h1-18,29-32,38-39H,19-22,34-35H2/t29-,30-,31+,32+/m1/s1
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 7.10n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...

J Med Chem 39: 2156-69 (1996)


Article DOI: 10.1021/jm960083n
BindingDB Entry DOI: 10.7270/Q257197T
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM7044
PNG
((4R,5S,6S,7R)-1,3-dibenzyl-4,7-bis(furan-3-ylmethy...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccoc2)N(Cc2ccccc2)C(=O)N(Cc2ccccc2)[C@@H]1Cc1ccoc1
Show InChI InChI=1S/C29H30N2O5/c32-27-25(15-23-11-13-35-19-23)30(17-21-7-3-1-4-8-21)29(34)31(18-22-9-5-2-6-10-22)26(28(27)33)16-24-12-14-36-20-24/h1-14,19-20,25-28,32-33H,15-18H2/t25-,26-,27+,28+/m1/s1
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 8.40 -47.9n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...

J Med Chem 39: 2156-69 (1996)


Article DOI: 10.1021/jm960083n
BindingDB Entry DOI: 10.7270/Q257197T
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM7054
PNG
((4R,5S,6S,7R)-4,7-bis[(4-aminophenyl)methyl]-1,3-d...)
Show SMILES Nc1ccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3ccc(N)cc3)N(Cc3ccccc3)C(=O)N2Cc2ccccc2)cc1
Show InChI InChI=1S/C33H36N4O3/c34-27-15-11-23(12-16-27)19-29-31(38)32(39)30(20-24-13-17-28(35)18-14-24)37(22-26-9-5-2-6-10-26)33(40)36(29)21-25-7-3-1-4-8-25/h1-18,29-32,38-39H,19-22,34-35H2/t29-,30-,31+,32+/m1/s1
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 8.5n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...

J Med Chem 39: 2156-69 (1996)


Article DOI: 10.1021/jm960083n
BindingDB Entry DOI: 10.7270/Q257197T
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM7050
PNG
((4R,5S,6S,7R)-1,3-dibenzyl-5,6-dihydroxy-4,7-bis[(...)
Show SMILES COc1ccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3ccc(OC)cc3)N(Cc3ccccc3)C(=O)N2Cc2ccccc2)cc1
Show InChI InChI=1S/C35H38N2O5/c1-41-29-17-13-25(14-18-29)21-31-33(38)34(39)32(22-26-15-19-30(42-2)20-16-26)37(24-28-11-7-4-8-12-28)35(40)36(31)23-27-9-5-3-6-10-27/h3-20,31-34,38-39H,21-24H2,1-2H3/t31-,32-,33+,34+/m1/s1
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 8.60 -47.9n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...

J Med Chem 39: 2156-69 (1996)


Article DOI: 10.1021/jm960083n
BindingDB Entry DOI: 10.7270/Q257197T
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM7067
PNG
((4R,5S,6S,7R)-1,3-bis(cyclopropylmethyl)-5,6-dihyd...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2cccc(O)c2)N(CC2CC2)C(=O)N(CC2CC2)[C@@H]1Cc1cccc(O)c1
Show InChI InChI=1S/C27H34N2O5/c30-21-5-1-3-19(11-21)13-23-25(32)26(33)24(14-20-4-2-6-22(31)12-20)29(16-18-9-10-18)27(34)28(23)15-17-7-8-17/h1-6,11-12,17-18,23-26,30-33H,7-10,13-16H2/t23-,24-,25+,26+/m1/s1
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 13n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...

J Med Chem 39: 2156-69 (1996)


Article DOI: 10.1021/jm960083n
BindingDB Entry DOI: 10.7270/Q257197T
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM7057
PNG
((4R,5S,6S,7R)-1,3-dibenzyl-5,6-dihydroxy-4,7-bis(p...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccncc2)N(Cc2ccccc2)C(=O)N(Cc2ccccc2)[C@@H]1Cc1ccncc1
Show InChI InChI=1S/C31H32N4O3/c36-29-27(19-23-11-15-32-16-12-23)34(21-25-7-3-1-4-8-25)31(38)35(22-26-9-5-2-6-10-26)28(30(29)37)20-24-13-17-33-18-14-24/h1-18,27-30,36-37H,19-22H2/t27-,28-,29+,30+/m1/s1
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 22n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...

J Med Chem 39: 2156-69 (1996)


Article DOI: 10.1021/jm960083n
BindingDB Entry DOI: 10.7270/Q257197T
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM7041
PNG
((4R,5S,6S,7R)-1,3-dibenzyl-4,7-bis(cyclohexylmethy...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](CC2CCCCC2)N(Cc2ccccc2)C(=O)N(Cc2ccccc2)[C@@H]1CC1CCCCC1
Show InChI InChI=1S/C33H46N2O3/c36-31-29(21-25-13-5-1-6-14-25)34(23-27-17-9-3-10-18-27)33(38)35(24-28-19-11-4-12-20-28)30(32(31)37)22-26-15-7-2-8-16-26/h3-4,9-12,17-20,25-26,29-32,36-37H,1-2,5-8,13-16,21-24H2/t29-,30-,31+,32+/m1/s1
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 28 -44.8n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...

J Med Chem 39: 2156-69 (1996)


Article DOI: 10.1021/jm960083n
BindingDB Entry DOI: 10.7270/Q257197T
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM7048
PNG
((4R,5S,6S,7R)-1,3-dibenzyl-5,6-dihydroxy-4,7-bis[(...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2O)N(Cc2ccccc2)C(=O)N(Cc2ccccc2)[C@@H]1Cc1ccccc1O
Show InChI InChI=1S/C33H34N2O5/c36-29-17-9-7-15-25(29)19-27-31(38)32(39)28(20-26-16-8-10-18-30(26)37)35(22-24-13-5-2-6-14-24)33(40)34(27)21-23-11-3-1-4-12-23/h1-18,27-28,31-32,36-39H,19-22H2/t27-,28-,31+,32+/m1/s1
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 35 -44.3n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...

J Med Chem 39: 2156-69 (1996)


Article DOI: 10.1021/jm960083n
BindingDB Entry DOI: 10.7270/Q257197T
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM7056
PNG
((4R,5S,6S,7R)-1,3-dibenzyl-4,7-bis({[4-(dimethylam...)
Show SMILES CN(C)c1ccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3ccc(cc3)N(C)C)N(Cc3ccccc3)C(=O)N2Cc2ccccc2)cc1
Show InChI InChI=1S/C37H44N4O3/c1-38(2)31-19-15-27(16-20-31)23-33-35(42)36(43)34(24-28-17-21-32(22-18-28)39(3)4)41(26-30-13-9-6-10-14-30)37(44)40(33)25-29-11-7-5-8-12-29/h5-22,33-36,42-43H,23-26H2,1-4H3/t33-,34-,35+,36+/m1/s1
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 46n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...

J Med Chem 39: 2156-69 (1996)


Article DOI: 10.1021/jm960083n
BindingDB Entry DOI: 10.7270/Q257197T
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM7047
PNG
((4R,5S,6S,7R)-1,3-dibenzyl-5,6-dihydroxy-4,7-bis[(...)
Show SMILES COc1ccccc1C[C@@H]1[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2OC)N(Cc2ccccc2)C(=O)N1Cc1ccccc1
Show InChI InChI=1S/C35H38N2O5/c1-41-31-19-11-9-17-27(31)21-29-33(38)34(39)30(22-28-18-10-12-20-32(28)42-2)37(24-26-15-7-4-8-16-26)35(40)36(29)23-25-13-5-3-6-14-25/h3-20,29-30,33-34,38-39H,21-24H2,1-2H3/t29-,30-,33+,34+/m1/s1
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 60 -42.9n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...

J Med Chem 39: 2156-69 (1996)


Article DOI: 10.1021/jm960083n
BindingDB Entry DOI: 10.7270/Q257197T
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM7065
PNG
((4R,5S,6S,7R)-1,3-bis(cyclopropylmethyl)-5,6-dihyd...)
Show SMILES COc1ccccc1C[C@@H]1[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2OC)N(CC2CC2)C(=O)N1CC1CC1
Show InChI InChI=1S/C29H38N2O5/c1-35-25-9-5-3-7-21(25)15-23-27(32)28(33)24(16-22-8-4-6-10-26(22)36-2)31(18-20-13-14-20)29(34)30(23)17-19-11-12-19/h3-10,19-20,23-24,27-28,32-33H,11-18H2,1-2H3/t23-,24-,27+,28+/m1/s1
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 65n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...

J Med Chem 39: 2156-69 (1996)


Article DOI: 10.1021/jm960083n
BindingDB Entry DOI: 10.7270/Q257197T
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM7061
PNG
((4R,5S,6S,7R)-1,3-bis(cyclopropylmethyl)-5,6-dihyd...)
Show SMILES CC(C)C[C@@H]1[C@H](O)[C@@H](O)[C@@H](CC(C)C)N(CC2CC2)C(=O)N1CC1CC1
Show InChI InChI=1S/C21H38N2O3/c1-13(2)9-17-19(24)20(25)18(10-14(3)4)23(12-16-7-8-16)21(26)22(17)11-15-5-6-15/h13-20,24-25H,5-12H2,1-4H3/t17-,18-,19+,20+/m1/s1
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 86n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...

J Med Chem 39: 2156-69 (1996)


Article DOI: 10.1021/jm960083n
BindingDB Entry DOI: 10.7270/Q257197T
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM7058
PNG
((4R,5S,6S,7R)-1,3-dibenzyl-4,7-bis({[3-(2,5-dimeth...)
Show SMILES Cc1ccc(C)n1-c1cccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3cccc(c3)-n3c(C)ccc3C)N(Cc3ccccc3)C(=O)N2Cc2ccccc2)c1
Show InChI InChI=1S/C45H48N4O3/c1-31-21-22-32(2)48(31)39-19-11-17-37(25-39)27-41-43(50)44(51)42(28-38-18-12-20-40(26-38)49-33(3)23-24-34(49)4)47(30-36-15-9-6-10-16-36)45(52)46(41)29-35-13-7-5-8-14-35/h5-26,41-44,50-51H,27-30H2,1-4H3/t41-,42-,43+,44+/m1/s1
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 160n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...

J Med Chem 39: 2156-69 (1996)


Article DOI: 10.1021/jm960083n
BindingDB Entry DOI: 10.7270/Q257197T
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM7062
PNG
((4R,5S,6S,7R)-1,3-bis(cyclopropylmethyl)-5,6-dihyd...)
Show SMILES CC(C)[C@@H]1[C@H](O)[C@@H](O)[C@@H](C(C)C)N(CC2CC2)C(=O)N1CC1CC1
Show InChI InChI=1S/C19H34N2O3/c1-11(2)15-17(22)18(23)16(12(3)4)21(10-14-7-8-14)19(24)20(15)9-13-5-6-13/h11-18,22-23H,5-10H2,1-4H3/t15-,16-,17+,18+/m1/s1
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 250n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...

J Med Chem 39: 2156-69 (1996)


Article DOI: 10.1021/jm960083n
BindingDB Entry DOI: 10.7270/Q257197T
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM7040
PNG
((4R,5S,6S,7R)-1,3-dibenzyl-5,6-dihydroxy-4,7-bis(1...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2c[nH]c3ccccc23)N(Cc2ccccc2)C(=O)N(Cc2ccccc2)[C@@H]1Cc1c[nH]c2ccccc12
Show InChI InChI=1S/C37H36N4O3/c42-35-33(19-27-21-38-31-17-9-7-15-29(27)31)40(23-25-11-3-1-4-12-25)37(44)41(24-26-13-5-2-6-14-26)34(36(35)43)20-28-22-39-32-18-10-8-16-30(28)32/h1-18,21-22,33-36,38-39,42-43H,19-20,23-24H2/t33-,34-,35+,36+/m1/s1
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 580 -37.0n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...

J Med Chem 39: 2156-69 (1996)


Article DOI: 10.1021/jm960083n
BindingDB Entry DOI: 10.7270/Q257197T
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM7039
PNG
((4R,5S,6S,7R)-1,3-dibenzyl-5,6-dihydroxy-4,7-bis[2...)
Show SMILES CSCC[C@@H]1[C@H](O)[C@@H](O)[C@@H](CCSC)N(Cc2ccccc2)C(=O)N1Cc1ccccc1
Show InChI InChI=1S/C25H34N2O3S2/c1-31-15-13-21-23(28)24(29)22(14-16-32-2)27(18-20-11-7-4-8-12-20)25(30)26(21)17-19-9-5-3-6-10-19/h3-12,21-24,28-29H,13-18H2,1-2H3/t21-,22-,23+,24+/m1/s1
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 1.10E+3 -35.4n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...

J Med Chem 39: 2156-69 (1996)


Article DOI: 10.1021/jm960083n
BindingDB Entry DOI: 10.7270/Q257197T
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM7038
PNG
((4R,5S,6S,7R)-1,3-dibenzyl-5,6-dihydroxy-4,7-bis(2...)
Show SMILES CC(C)C[C@@H]1[C@H](O)[C@@H](O)[C@@H](CC(C)C)N(Cc2ccccc2)C(=O)N1Cc1ccccc1
Show InChI InChI=1S/C27H38N2O3/c1-19(2)15-23-25(30)26(31)24(16-20(3)4)29(18-22-13-9-6-10-14-22)27(32)28(23)17-21-11-7-5-8-12-21/h5-14,19-20,23-26,30-31H,15-18H2,1-4H3/t23-,24-,25+,26+/m1/s1
PDB

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 1.70E+3 -34.3n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...

J Med Chem 39: 2156-69 (1996)


Article DOI: 10.1021/jm960083n
BindingDB Entry DOI: 10.7270/Q257197T
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM7063
PNG
((4R,5S,6S,7R)-1,3-bis(cyclopropylmethyl)-5,6-dihyd...)
Show SMILES CSCC[C@@H]1[C@H](O)[C@@H](O)[C@@H](CCSC)N(CC2CC2)C(=O)N1CC1CC1
Show InChI InChI=1S/C19H34N2O3S2/c1-25-9-7-15-17(22)18(23)16(8-10-26-2)21(12-14-5-6-14)19(24)20(15)11-13-3-4-13/h13-18,22-23H,3-12H2,1-2H3/t15-,16-,17+,18+/m1/s1
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 2.50E+3n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...

J Med Chem 39: 2156-69 (1996)


Article DOI: 10.1021/jm960083n
BindingDB Entry DOI: 10.7270/Q257197T
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM7035
PNG
((4R,5S,6S,7R)-1,3-dibenzyl-5,6-dihydroxy-4,7-dimet...)
Show SMILES C[C@@H]1[C@H](O)[C@@H](O)[C@@H](C)N(Cc2ccccc2)C(=O)N1Cc1ccccc1
Show InChI InChI=1S/C21H26N2O3/c1-15-19(24)20(25)16(2)23(14-18-11-7-4-8-12-18)21(26)22(15)13-17-9-5-3-6-10-17/h3-12,15-16,19-20,24-25H,13-14H2,1-2H3/t15-,16-,19+,20+/m1/s1
PDB

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 5.00E+3 -31.5n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...

J Med Chem 39: 2156-69 (1996)


Article DOI: 10.1021/jm960083n
BindingDB Entry DOI: 10.7270/Q257197T
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%