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22 similar compounds to monomer 50065089

Compile data set for download or QSAR
Wt: 622.7
BDBM162
Wt: 490.6
BDBM1088
Wt: 550.6
BDBM1095
Wt: 456.5
BDBM1154
Wt: 642.6
BDBM1104
Wt: 678.6
BDBM1105
Wt: 642.6
BDBM1106
Wt: 540.6
BDBM1076
Wt: 550.6
BDBM1077
Wt: 550.6
BDBM1079
Wt: 606.7
BDBM1081
Wt: 540.6
BDBM1082
Wt: 400.5
BDBM1116
Wt: 606.7
BDBM1085
Wt: 425.5
BDBM1125
Displayed 1 to 15 (of 22 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 27 hits for monomerid = 162,1088,1095,1154,1104,1105,1106,1076,1077,1079,1081,1082,1116,1085,1125   
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
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1105
PNG
((4R,5R,6R)-Tetrahydro-1,3-bis[(3-(N-hydroxycarboxi...)
Show SMILES ONC(=N)c1cccc(CN2[C@H](CCc3ccc(F)c(F)c3)[C@@H](O)[C@@H](Cc3ccc(F)c(F)c3)N(Cc3cccc(c3)C(=N)NO)C2=O)c1
Show InChI InChI=1S/C35H34F4N6O4/c36-26-10-7-20(15-28(26)38)9-12-30-32(46)31(17-21-8-11-27(37)29(39)16-21)45(19-23-4-2-6-25(14-23)34(41)43-49)35(47)44(30)18-22-3-1-5-24(13-22)33(40)42-48/h1-8,10-11,13-16,30-32,46,48-49H,9,12,17-19H2,(H2,40,42)(H2,41,43)/t30-,31-,32-/m1/s1
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0.0100 -15.6n/an/an/an/an/a5.537



DuPont Pharmaceuticals 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 42: 135-52 (1999)


Article DOI: 10.1021/jm9803626
BindingDB Entry DOI: 10.7270/Q28050S9
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
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1081
PNG
((4R,5R,6R)-Tetrahydro-1,3-bis[(3-benzamide oxime)m...)
Show SMILES ONC(=N)c1cccc(CN2[C@H](CCc3ccccc3)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(c3)C(=N)NO)C2=O)c1
Show InChI InChI=1S/C35H38N6O4/c36-33(38-44)28-15-7-13-26(19-28)22-40-30(18-17-24-9-3-1-4-10-24)32(42)31(21-25-11-5-2-6-12-25)41(35(40)43)23-27-14-8-16-29(20-27)34(37)39-45/h1-16,19-20,30-32,42,44-45H,17-18,21-23H2,(H2,36,38)(H2,37,39)/t30-,31-,32-/m1/s1
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0.0180 -15.2n/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 40: 1707-9 (1997)


Article DOI: 10.1021/jm970081i
BindingDB Entry DOI: 10.7270/Q2CR5RHB
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1104
PNG
((4R,5R,6R)-Tetrahydro-1,3-bis[(3-(N-hydroxycarboxi...)
Show SMILES ONC(=N)c1cccc(CN2[C@H](CCc3ccc(F)cc3)[C@@H](O)[C@@H](Cc3ccc(F)cc3)N(Cc3cccc(c3)C(=N)NO)C2=O)c1
Show InChI InChI=1S/C35H36F2N6O4/c36-28-12-7-22(8-13-28)11-16-30-32(44)31(19-23-9-14-29(37)15-10-23)43(21-25-4-2-6-27(18-25)34(39)41-47)35(45)42(30)20-24-3-1-5-26(17-24)33(38)40-46/h1-10,12-15,17-18,30-32,44,46-47H,11,16,19-21H2,(H2,38,40)(H2,39,41)/t30-,31-,32-/m1/s1
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0.0200 -15.2n/an/an/an/an/a5.537



DuPont Pharmaceuticals 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 42: 135-52 (1999)


Article DOI: 10.1021/jm9803626
BindingDB Entry DOI: 10.7270/Q28050S9
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1106
PNG
((4R,5R,6R)-Tetrahydro-1,3-bis[(3-(N-hydroxycarboxi...)
Show SMILES ONC(=N)c1cc(CN2[C@H](CCc3ccccc3)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccc(F)c(c3)C(=N)NO)C2=O)ccc1F
Show InChI InChI=1S/C35H36F2N6O4/c36-28-14-11-24(17-26(28)33(38)40-46)20-42-30(16-13-22-7-3-1-4-8-22)32(44)31(19-23-9-5-2-6-10-23)43(35(42)45)21-25-12-15-29(37)27(18-25)34(39)41-47/h1-12,14-15,17-18,30-32,44,46-47H,13,16,19-21H2,(H2,38,40)(H2,39,41)/t30-,31-,32-/m1/s1
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0.0600 -14.5n/an/an/an/an/a5.537



DuPont Pharmaceuticals 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 42: 135-52 (1999)


Article DOI: 10.1021/jm9803626
BindingDB Entry DOI: 10.7270/Q28050S9
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1079
PNG
((4R,5R,6R)-4-benzyl-5-hydroxy-1,3-bis({[3-(hydroxy...)
Show SMILES OCc1cccc(CN2[C@H](CCc3ccccc3)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(CO)c3)C2=O)c1
Show InChI InChI=1S/C35H38N2O4/c38-24-30-15-7-13-28(19-30)22-36-32(18-17-26-9-3-1-4-10-26)34(40)33(21-27-11-5-2-6-12-27)37(35(36)41)23-29-14-8-16-31(20-29)25-39/h1-16,19-20,32-34,38-40H,17-18,21-25H2/t32-,33-,34-/m1/s1
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0.490 -13.2n/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 40: 1707-9 (1997)


Article DOI: 10.1021/jm970081i
BindingDB Entry DOI: 10.7270/Q2CR5RHB
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM1079
PNG
((4R,5R,6R)-4-benzyl-5-hydroxy-1,3-bis({[3-(hydroxy...)
Show SMILES OCc1cccc(CN2[C@H](CCc3ccccc3)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(CO)c3)C2=O)c1
Show InChI InChI=1S/C35H38N2O4/c38-24-30-15-7-13-28(19-30)22-36-32(18-17-26-9-3-1-4-10-26)34(40)33(21-27-11-5-2-6-12-27)37(35(36)41)23-29-14-8-16-31(20-29)25-39/h1-16,19-20,32-34,38-40H,17-18,21-25H2/t32-,33-,34-/m1/s1
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0.490n/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)
BDBM1079
PNG
((4R,5R,6R)-4-benzyl-5-hydroxy-1,3-bis({[3-(hydroxy...)
Show SMILES OCc1cccc(CN2[C@H](CCc3ccccc3)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(CO)c3)C2=O)c1
Show InChI InChI=1S/C35H38N2O4/c38-24-30-15-7-13-28(19-30)22-36-32(18-17-26-9-3-1-4-10-26)34(40)33(21-27-11-5-2-6-12-27)37(35(36)41)23-29-14-8-16-31(20-29)25-39/h1-16,19-20,32-34,38-40H,17-18,21-25H2/t32-,33-,34-/m1/s1
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0.491n/an/an/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against HIV-1 aspartyl protease.


Bioorg Med Chem Lett 12: 3453-7 (2002)


Article DOI: 10.1016/s0960-894x(02)00741-2
BindingDB Entry DOI: 10.7270/Q2B27WG3
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1095
PNG
((4R,5R,6R)-4-benzyl-5-hydroxy-1,3-bis({[4-(hydroxy...)
Show SMILES OCc1ccc(CN2[C@H](CCc3ccccc3)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccc(CO)cc3)C2=O)cc1
Show InChI InChI=1S/C35H38N2O4/c38-24-30-15-11-28(12-16-30)22-36-32(20-19-26-7-3-1-4-8-26)34(40)33(21-27-9-5-2-6-10-27)37(35(36)41)23-29-13-17-31(25-39)18-14-29/h1-18,32-34,38-40H,19-25H2/t32-,33-,34-/m1/s1
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2.5 -12.2n/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 40: 1707-9 (1997)


Article DOI: 10.1021/jm970081i
BindingDB Entry DOI: 10.7270/Q2CR5RHB
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM1076
PNG
((4R,5R,6R)-Tetrahydro-1,3-bis[(3-cyanophenyl)methy...)
Show SMILES O[C@@H]1[C@@H](CCc2ccccc2)N(Cc2cccc(c2)C#N)C(=O)N(Cc2cccc(c2)C#N)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C35H32N4O2/c36-22-28-13-7-15-30(19-28)24-38-32(18-17-26-9-3-1-4-10-26)34(40)33(21-27-11-5-2-6-12-27)39(35(38)41)25-31-16-8-14-29(20-31)23-37/h1-16,19-20,32-34,40H,17-18,21,24-25H2/t32-,33-,34-/m1/s1
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11n/an/an/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against HIV-1 aspartyl protease.


Bioorg Med Chem Lett 12: 3453-7 (2002)


Article DOI: 10.1016/s0960-894x(02)00741-2
BindingDB Entry DOI: 10.7270/Q2B27WG3
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM1076
PNG
((4R,5R,6R)-Tetrahydro-1,3-bis[(3-cyanophenyl)methy...)
Show SMILES O[C@@H]1[C@@H](CCc2ccccc2)N(Cc2cccc(c2)C#N)C(=O)N(Cc2cccc(c2)C#N)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C35H32N4O2/c36-22-28-13-7-15-30(19-28)24-38-32(18-17-26-9-3-1-4-10-26)34(40)33(21-27-11-5-2-6-12-27)39(35(38)41)25-31-16-8-14-29(20-31)23-37/h1-16,19-20,32-34,40H,17-18,21,24-25H2/t32-,33-,34-/m1/s1
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11n/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
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1076
PNG
((4R,5R,6R)-Tetrahydro-1,3-bis[(3-cyanophenyl)methy...)
Show SMILES O[C@@H]1[C@@H](CCc2ccccc2)N(Cc2cccc(c2)C#N)C(=O)N(Cc2cccc(c2)C#N)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C35H32N4O2/c36-22-28-13-7-15-30(19-28)24-38-32(18-17-26-9-3-1-4-10-26)34(40)33(21-27-11-5-2-6-12-27)39(35(38)41)25-31-16-8-14-29(20-31)23-37/h1-16,19-20,32-34,40H,17-18,21,24-25H2/t32-,33-,34-/m1/s1
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11 -11.3n/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 40: 1707-9 (1997)


Article DOI: 10.1021/jm970081i
BindingDB Entry DOI: 10.7270/Q2CR5RHB
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1154
PNG
((4R,5S,6R,7R)-1,3-diaza-1-[(N-hydroxycarboximidami...)
Show SMILES ONC(=N)c1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@H]3C(Cc4ccccc4)N3C2=O)c1
Show InChI InChI=1S/C27H28N4O3/c28-26(29-34)21-13-7-12-20(14-21)17-30-23(16-19-10-5-2-6-11-19)25(32)24-22(31(24)27(30)33)15-18-8-3-1-4-9-18/h1-14,22-25,32,34H,15-17H2,(H2,28,29)/t22?,23-,24-,25+,31?/m1/s1
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12n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals 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 42: 135-52 (1999)


Article DOI: 10.1021/jm9803626
BindingDB Entry DOI: 10.7270/Q28050S9
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM1154
PNG
((4R,5S,6R,7R)-1,3-diaza-1-[(N-hydroxycarboximidami...)
Show SMILES ONC(=N)c1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@H]3C(Cc4ccccc4)N3C2=O)c1
Show InChI InChI=1S/C27H28N4O3/c28-26(29-34)21-13-7-12-20(14-21)17-30-23(16-19-10-5-2-6-11-19)25(32)24-22(31(24)27(30)33)15-18-8-3-1-4-9-18/h1-14,22-25,32,34H,15-17H2,(H2,28,29)/t22?,23-,24-,25+,31?/m1/s1
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12n/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)
BDBM1125
PNG
((4R,5R,6R)-Tetrahydro-1-(3-cyanophenylmethyl)-6-ph...)
Show SMILES O[C@@H]1[C@@H](CCc2ccccc2)NC(=O)N(Cc2cccc(c2)C#N)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C27H27N3O2/c28-18-22-12-7-13-23(16-22)19-30-25(17-21-10-5-2-6-11-21)26(31)24(29-27(30)32)15-14-20-8-3-1-4-9-20/h1-13,16,24-26,31H,14-15,17,19H2,(H,29,32)/t24-,25-,26-/m1/s1
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15n/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
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1125
PNG
((4R,5R,6R)-Tetrahydro-1-(3-cyanophenylmethyl)-6-ph...)
Show SMILES O[C@@H]1[C@@H](CCc2ccccc2)NC(=O)N(Cc2cccc(c2)C#N)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C27H27N3O2/c28-18-22-12-7-13-23(16-22)19-30-25(17-21-10-5-2-6-11-21)26(31)24(29-27(30)32)15-14-20-8-3-1-4-9-20/h1-13,16,24-26,31H,14-15,17,19H2,(H,29,32)/t24-,25-,26-/m1/s1
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15n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals 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 42: 135-52 (1999)


Article DOI: 10.1021/jm9803626
BindingDB Entry DOI: 10.7270/Q28050S9
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM1088
PNG
((4R,5R,6R)-1,3,4-tribenzyl-5-hydroxy-6-(2-phenylet...)
Show SMILES O[C@@H]1[C@@H](CCc2ccccc2)N(Cc2ccccc2)C(=O)N(Cc2ccccc2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C33H34N2O2/c36-32-30(22-21-26-13-5-1-6-14-26)34(24-28-17-9-3-10-18-28)33(37)35(25-29-19-11-4-12-20-29)31(32)23-27-15-7-2-8-16-27/h1-20,30-32,36H,21-25H2/t30-,31-,32-/m1/s1
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15n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for the inhibitory activity against HIV-protease


Bioorg Med Chem Lett 7: 501-504 (1997)


Article DOI: 10.1016/S0960-894X(97)00007-3
BindingDB Entry DOI: 10.7270/Q24J0F4J
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1088
PNG
((4R,5R,6R)-1,3,4-tribenzyl-5-hydroxy-6-(2-phenylet...)
Show SMILES O[C@@H]1[C@@H](CCc2ccccc2)N(Cc2ccccc2)C(=O)N(Cc2ccccc2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C33H34N2O2/c36-32-30(22-21-26-13-5-1-6-14-26)34(24-28-17-9-3-10-18-28)33(37)35(25-29-19-11-4-12-20-29)31(32)23-27-15-7-2-8-16-27/h1-20,30-32,36H,21-25H2/t30-,31-,32-/m1/s1
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15 -11.1n/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 40: 1707-9 (1997)


Article DOI: 10.1021/jm970081i
BindingDB Entry DOI: 10.7270/Q2CR5RHB
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM1088
PNG
((4R,5R,6R)-1,3,4-tribenzyl-5-hydroxy-6-(2-phenylet...)
Show SMILES O[C@@H]1[C@@H](CCc2ccccc2)N(Cc2ccccc2)C(=O)N(Cc2ccccc2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C33H34N2O2/c36-32-30(22-21-26-13-5-1-6-14-26)34(24-28-17-9-3-10-18-28)33(37)35(25-29-19-11-4-12-20-29)31(32)23-27-15-7-2-8-16-27/h1-20,30-32,36H,21-25H2/t30-,31-,32-/m1/s1
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15n/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)
BDBM1125
PNG
((4R,5R,6R)-Tetrahydro-1-(3-cyanophenylmethyl)-6-ph...)
Show SMILES O[C@@H]1[C@@H](CCc2ccccc2)NC(=O)N(Cc2cccc(c2)C#N)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C27H27N3O2/c28-18-22-12-7-13-23(16-22)19-30-25(17-21-10-5-2-6-11-21)26(31)24(29-27(30)32)15-14-20-8-3-1-4-9-20/h1-13,16,24-26,31H,14-15,17,19H2,(H,29,32)/t24-,25-,26-/m1/s1
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15n/an/an/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against HIV-1 aspartyl protease.


Bioorg Med Chem Lett 12: 3453-7 (2002)


Article DOI: 10.1016/s0960-894x(02)00741-2
BindingDB Entry DOI: 10.7270/Q2B27WG3
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM1116
PNG
((4R,5R,6R)-1,6-dibenzyl-5-hydroxy-4-(2-phenylethyl...)
Show SMILES O[C@@H]1[C@@H](CCc2ccccc2)NC(=O)N(Cc2ccccc2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C26H28N2O2/c29-25-23(17-16-20-10-4-1-5-11-20)27-26(30)28(19-22-14-8-3-9-15-22)24(25)18-21-12-6-2-7-13-21/h1-15,23-25,29H,16-19H2,(H,27,30)/t23-,24-,25-/m1/s1
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66n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for the inhibitory activity against HIV-protease


Bioorg Med Chem Lett 7: 501-504 (1997)


Article DOI: 10.1016/S0960-894X(97)00007-3
BindingDB Entry DOI: 10.7270/Q24J0F4J
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1116
PNG
((4R,5R,6R)-1,6-dibenzyl-5-hydroxy-4-(2-phenylethyl...)
Show SMILES O[C@@H]1[C@@H](CCc2ccccc2)NC(=O)N(Cc2ccccc2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C26H28N2O2/c29-25-23(17-16-20-10-4-1-5-11-20)27-26(30)28(19-22-14-8-3-9-15-22)24(25)18-21-12-6-2-7-13-21/h1-15,23-25,29H,16-19H2,(H,27,30)/t23-,24-,25-/m1/s1
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66n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals 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 42: 135-52 (1999)


Article DOI: 10.1021/jm9803626
BindingDB Entry DOI: 10.7270/Q28050S9
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM1116
PNG
((4R,5R,6R)-1,6-dibenzyl-5-hydroxy-4-(2-phenylethyl...)
Show SMILES O[C@@H]1[C@@H](CCc2ccccc2)NC(=O)N(Cc2ccccc2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C26H28N2O2/c29-25-23(17-16-20-10-4-1-5-11-20)27-26(30)28(19-22-14-8-3-9-15-22)24(25)18-21-12-6-2-7-13-21/h1-15,23-25,29H,16-19H2,(H,27,30)/t23-,24-,25-/m1/s1
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66n/an/an/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against HIV-1 aspartyl protease.


Bioorg Med Chem Lett 12: 3453-7 (2002)


Article DOI: 10.1016/s0960-894x(02)00741-2
BindingDB Entry DOI: 10.7270/Q2B27WG3
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM1116
PNG
((4R,5R,6R)-1,6-dibenzyl-5-hydroxy-4-(2-phenylethyl...)
Show SMILES O[C@@H]1[C@@H](CCc2ccccc2)NC(=O)N(Cc2ccccc2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C26H28N2O2/c29-25-23(17-16-20-10-4-1-5-11-20)27-26(30)28(19-22-14-8-3-9-15-22)24(25)18-21-12-6-2-7-13-21/h1-15,23-25,29H,16-19H2,(H,27,30)/t23-,24-,25-/m1/s1
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66n/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
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1077
PNG
((4S,5S,6S)-4-benzyl-5-hydroxy-1,3-bis({[3-(hydroxy...)
Show SMILES OCc1cccc(CN2[C@@H](CCc3ccccc3)[C@H](O)[C@H](Cc3ccccc3)N(Cc3cccc(CO)c3)C2=O)c1
Show InChI InChI=1S/C35H38N2O4/c38-24-30-15-7-13-28(19-30)22-36-32(18-17-26-9-3-1-4-10-26)34(40)33(21-27-11-5-2-6-12-27)37(35(36)41)23-29-14-8-16-31(20-29)25-39/h1-16,19-20,32-34,38-40H,17-18,21-25H2/t32-,33-,34-/m0/s1
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550 -8.88n/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 40: 1707-9 (1997)


Article DOI: 10.1021/jm970081i
BindingDB Entry DOI: 10.7270/Q2CR5RHB
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1085
PNG
((4S,5S,6S)-Tetrahydro-1,3-bis[(3-benzamide oxime)m...)
Show SMILES ONC(=N)c1cccc(CN2[C@@H](CCc3ccccc3)[C@H](O)[C@H](Cc3ccccc3)N(Cc3cccc(c3)C(=N)NO)C2=O)c1
Show InChI InChI=1S/C35H38N6O4/c36-33(38-44)28-15-7-13-26(19-28)22-40-30(18-17-24-9-3-1-4-10-24)32(42)31(21-25-11-5-2-6-12-25)41(35(40)43)23-27-14-8-16-29(20-27)34(37)39-45/h1-16,19-20,30-32,42,44-45H,17-18,21-23H2,(H2,36,38)(H2,37,39)/t30-,31-,32-/m0/s1
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780 -8.66n/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 40: 1707-9 (1997)


Article DOI: 10.1021/jm970081i
BindingDB Entry DOI: 10.7270/Q2CR5RHB
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1082
PNG
((4S,5S,6S)-Tetrahydro-1,3-bis[(3-cyanophenyl)methy...)
Show SMILES O[C@H]1[C@H](CCc2ccccc2)N(Cc2cccc(c2)C#N)C(=O)N(Cc2cccc(c2)C#N)[C@H]1Cc1ccccc1
Show InChI InChI=1S/C35H32N4O2/c36-22-28-13-7-15-30(19-28)24-38-32(18-17-26-9-3-1-4-10-26)34(40)33(21-27-11-5-2-6-12-27)39(35(38)41)25-31-16-8-14-29(20-31)23-37/h1-16,19-20,32-34,40H,17-18,21,24-25H2/t32-,33-,34-/m0/s1
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8.00E+3 -7.23n/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 40: 1707-9 (1997)


Article DOI: 10.1021/jm970081i
BindingDB Entry DOI: 10.7270/Q2CR5RHB
More data for this
Ligand-Target Pair