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PubMed code 8863807

Compile data set for download or QSAR
Found 71 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
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM159
PNG
(3-{[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2ccccn2)C(=O)N(Cc2cccc(c2)C(=O)Nc2ccccn2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C45H42N6O5/c52-41-37(27-31-13-3-1-4-14-31)50(29-33-17-11-19-35(25-33)43(54)48-39-21-7-9-23-46-39)45(56)51(38(42(41)53)28-32-15-5-2-6-16-32)30-34-18-12-20-36(26-34)44(55)49-40-22-8-10-24-47-40/h1-26,37-38,41-42,52-53H,27-30H2,(H,46,48,54)(H,47,49,55)/t37-,38-,41+,42+/m1/s1
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0.0100n/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)
BDBM50054156
PNG
((4r,5r,6,7)-3,3-[[Tetrahydro-5,6-dihydroxy-2-oxo-4...)
Show SMILES Cc1ccc(NC(=O)c2cccc(CN3[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@@H](Cc4ccccc4)N(Cc4cccc(c4)C(=O)Nc4ccc(C)cn4)C3=O)c2)nc1
Show InChI InChI=1S/C47H46N6O5/c1-31-19-21-41(48-27-31)50-45(56)37-17-9-15-35(23-37)29-52-39(25-33-11-5-3-6-12-33)43(54)44(55)40(26-34-13-7-4-8-14-34)53(47(52)58)30-36-16-10-18-38(24-36)46(57)51-42-22-20-32(2)28-49-42/h3-24,27-28,39-40,43-44,54-55H,25-26,29-30H2,1-2H3,(H,48,50,56)(H,49,51,57)/t39-,40-,43+,44+/m1/s1
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0.0100n/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)
BDBM50054159
PNG
(5-chloro-2-{3-[4,7-dibenzyl-3-[3-(5-chloro-2-pyrid...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2ccc(Cl)cn2)C(=O)N(Cc2cccc(c2)C(=O)Nc2ccc(Cl)cn2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C45H40Cl2N6O5/c46-35-17-19-39(48-25-35)50-43(56)33-15-7-13-31(21-33)27-52-37(23-29-9-3-1-4-10-29)41(54)42(55)38(24-30-11-5-2-6-12-30)53(45(52)58)28-32-14-8-16-34(22-32)44(57)51-40-20-18-36(47)26-49-40/h1-22,25-26,37-38,41-42,54-55H,23-24,27-28H2,(H,48,50,56)(H,49,51,57)/t37-,38-,41+,42+/m1/s1
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0.0100n/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)
BDBM50054156
PNG
((4r,5r,6,7)-3,3-[[Tetrahydro-5,6-dihydroxy-2-oxo-4...)
Show SMILES Cc1ccc(NC(=O)c2cccc(CN3[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@@H](Cc4ccccc4)N(Cc4cccc(c4)C(=O)Nc4ccc(C)cn4)C3=O)c2)nc1
Show InChI InChI=1S/C47H46N6O5/c1-31-19-21-41(48-27-31)50-45(56)37-17-9-15-35(23-37)29-52-39(25-33-11-5-3-6-12-33)43(54)44(55)40(26-34-13-7-4-8-14-34)53(47(52)58)30-36-16-10-18-38(24-36)46(57)51-42-22-20-32(2)28-49-42/h3-24,27-28,39-40,43-44,54-55H,25-26,29-30H2,1-2H3,(H,48,50,56)(H,49,51,57)/t39-,40-,43+,44+/m1/s1
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0.0110n/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)
BDBM50054159
PNG
(5-chloro-2-{3-[4,7-dibenzyl-3-[3-(5-chloro-2-pyrid...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2ccc(Cl)cn2)C(=O)N(Cc2cccc(c2)C(=O)Nc2ccc(Cl)cn2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C45H40Cl2N6O5/c46-35-17-19-39(48-25-35)50-43(56)33-15-7-13-31(21-33)27-52-37(23-29-9-3-1-4-10-29)41(54)42(55)38(24-30-11-5-2-6-12-30)53(45(52)58)28-32-14-8-16-34(22-32)44(57)51-40-20-18-36(47)26-49-40/h1-22,25-26,37-38,41-42,54-55H,23-24,27-28H2,(H,48,50,56)(H,49,51,57)/t37-,38-,41+,42+/m1/s1
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0.0120n/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 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)
BDBM50054184
PNG
(2-{3-[4,7-dibenzyl-5,6-dihydroxy-3-[3-(5-methyl-1,...)
Show SMILES Cc1cnc(NC(=O)c2cccc(CN3[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@@H](Cc4ccccc4)N(Cc4cccc(c4)C(=O)Nc4ncc(C)s4)C3=O)c2)s1
Show InChI InChI=1S/C43H42N6O5S2/c1-27-23-44-41(55-27)46-39(52)33-17-9-15-31(19-33)25-48-35(21-29-11-5-3-6-12-29)37(50)38(51)36(22-30-13-7-4-8-14-30)49(43(48)54)26-32-16-10-18-34(20-32)40(53)47-42-45-24-28(2)56-42/h3-20,23-24,35-38,50-51H,21-22,25-26H2,1-2H3,(H,44,46,52)(H,45,47,53)/t35-,36-,37+,38+/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)
BDBM50054178
PNG
(2-{3-[4,7-dibenzyl-3-[3-(4,6-dimethyl-2-pyridylcar...)
Show SMILES Cc1cc(C)nc(NC(=O)c2cccc(CN3[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@@H](Cc4ccccc4)N(Cc4cccc(c4)C(=O)Nc4cc(C)cc(C)n4)C3=O)c2)c1
Show InChI InChI=1S/C49H50N6O5/c1-31-21-33(3)50-43(23-31)52-47(58)39-19-11-17-37(25-39)29-54-41(27-35-13-7-5-8-14-35)45(56)46(57)42(28-36-15-9-6-10-16-36)55(49(54)60)30-38-18-12-20-40(26-38)48(59)53-44-24-32(2)22-34(4)51-44/h5-26,41-42,45-46,56-57H,27-30H2,1-4H3,(H,50,52,58)(H,51,53,59)/t41-,42-,45+,46+/m1/s1
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0.0160n/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)
BDBM50054179
PNG
((4r,5r,6,7)-3,3-[[Tetrahydro-5,6-dihydroxy-2-oxo-4...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2cnccn2)C(=O)N(Cc2cccc(c2)C(=O)Nc2cnccn2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C43H40N8O5/c52-39-35(23-29-9-3-1-4-10-29)50(27-31-13-7-15-33(21-31)41(54)48-37-25-44-17-19-46-37)43(56)51(36(40(39)53)24-30-11-5-2-6-12-30)28-32-14-8-16-34(22-32)42(55)49-38-26-45-18-20-47-38/h1-22,25-26,35-36,39-40,52-53H,23-24,27-28H2,(H,46,48,54)(H,47,49,55)/t35-,36-,39+,40+/m1/s1
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0.0180n/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)
BDBM50054174
PNG
(3-[4,7-dibenzyl-3-(3-hydrazinocarbonylbenzyl)-5,6-...)
Show SMILES NNC(=O)c1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(c3)C(=O)NN)C2=O)c1
Show InChI InChI=1S/C35H38N6O5/c36-38-33(44)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)46)22-26-14-8-16-28(18-26)34(45)39-37/h1-18,29-32,42-43H,19-22,36-37H2,(H,38,44)(H,39,45)/t29-,30-,31+,32+/m1/s1
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0.0180n/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)
BDBM50054174
PNG
(3-[4,7-dibenzyl-3-(3-hydrazinocarbonylbenzyl)-5,6-...)
Show SMILES NNC(=O)c1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(c3)C(=O)NN)C2=O)c1
Show InChI InChI=1S/C35H38N6O5/c36-38-33(44)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)46)22-26-14-8-16-28(18-26)34(45)39-37/h1-18,29-32,42-43H,19-22,36-37H2,(H,38,44)(H,39,45)/t29-,30-,31+,32+/m1/s1
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0.0180n/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)
BDBM50054180
PNG
(2-{3-[4,7-dibenzyl-5,6-dihydroxy-3-[3-(6-methyl-2-...)
Show SMILES Cc1cccc(NC(=O)c2cccc(CN3[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@@H](Cc4ccccc4)N(Cc4cccc(c4)C(=O)Nc4cccc(C)n4)C3=O)c2)n1
Show InChI InChI=1S/C47H46N6O5/c1-31-13-9-23-41(48-31)50-45(56)37-21-11-19-35(25-37)29-52-39(27-33-15-5-3-6-16-33)43(54)44(55)40(28-34-17-7-4-8-18-34)53(47(52)58)30-36-20-12-22-38(26-36)46(57)51-42-24-10-14-32(2)49-42/h3-26,39-40,43-44,54-55H,27-30H2,1-2H3,(H,48,50,56)(H,49,51,57)/t39-,40-,43+,44+/m1/s1
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0.0200n/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)
BDBM50054168
PNG
((4alpha,5alpha,6beta,7beta)-3,3'-[Tetrahydro-5,6-d...)
Show SMILES ONC(=O)c1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(c3)C(=O)NO)C2=O)c1
Show InChI InChI=1S/C35H36N4O7/c40-31-29(19-23-9-3-1-4-10-23)38(21-25-13-7-15-27(17-25)33(42)36-45)35(44)39(22-26-14-8-16-28(18-26)34(43)37-46)30(32(31)41)20-24-11-5-2-6-12-24/h1-18,29-32,40-41,45-46H,19-22H2,(H,36,42)(H,37,43)/t29-,30-,31+,32+/m1/s1
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0.0200n/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)
BDBM50054179
PNG
((4r,5r,6,7)-3,3-[[Tetrahydro-5,6-dihydroxy-2-oxo-4...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2cnccn2)C(=O)N(Cc2cccc(c2)C(=O)Nc2cnccn2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C43H40N8O5/c52-39-35(23-29-9-3-1-4-10-29)50(27-31-13-7-15-33(21-31)41(54)48-37-25-44-17-19-46-37)43(56)51(36(40(39)53)24-30-11-5-2-6-12-30)28-32-14-8-16-34(22-32)42(55)49-38-26-45-18-20-47-38/h1-22,25-26,35-36,39-40,52-53H,23-24,27-28H2,(H,46,48,54)(H,47,49,55)/t35-,36-,39+,40+/m1/s1
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0.0200n/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)
BDBM50054180
PNG
(2-{3-[4,7-dibenzyl-5,6-dihydroxy-3-[3-(6-methyl-2-...)
Show SMILES Cc1cccc(NC(=O)c2cccc(CN3[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@@H](Cc4ccccc4)N(Cc4cccc(c4)C(=O)Nc4cccc(C)n4)C3=O)c2)n1
Show InChI InChI=1S/C47H46N6O5/c1-31-13-9-23-41(48-31)50-45(56)37-21-11-19-35(25-37)29-52-39(27-33-15-5-3-6-16-33)43(54)44(55)40(28-34-17-7-4-8-18-34)53(47(52)58)30-36-20-12-22-38(26-36)46(57)51-42-24-10-14-32(2)49-42/h3-26,39-40,43-44,54-55H,27-30H2,1-2H3,(H,48,50,56)(H,49,51,57)/t39-,40-,43+,44+/m1/s1
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0.0200n/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)
BDBM50054168
PNG
((4alpha,5alpha,6beta,7beta)-3,3'-[Tetrahydro-5,6-d...)
Show SMILES ONC(=O)c1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(c3)C(=O)NO)C2=O)c1
Show InChI InChI=1S/C35H36N4O7/c40-31-29(19-23-9-3-1-4-10-23)38(21-25-13-7-15-27(17-25)33(42)36-45)35(44)39(22-26-14-8-16-28(18-26)34(43)37-46)30(32(31)41)20-24-11-5-2-6-12-24/h1-18,29-32,40-41,45-46H,19-22H2,(H,36,42)(H,37,43)/t29-,30-,31+,32+/m1/s1
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0.0200n/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)
BDBM50054178
PNG
(2-{3-[4,7-dibenzyl-3-[3-(4,6-dimethyl-2-pyridylcar...)
Show SMILES Cc1cc(C)nc(NC(=O)c2cccc(CN3[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@@H](Cc4ccccc4)N(Cc4cccc(c4)C(=O)Nc4cc(C)cc(C)n4)C3=O)c2)c1
Show InChI InChI=1S/C49H50N6O5/c1-31-21-33(3)50-43(23-31)52-47(58)39-19-11-17-37(25-39)29-54-41(27-35-13-7-5-8-14-35)45(56)46(57)42(28-36-15-9-6-10-16-36)55(49(54)60)30-38-18-12-20-40(26-38)48(59)53-44-24-32(2)22-34(4)51-44/h5-26,41-42,45-46,56-57H,27-30H2,1-4H3,(H,50,52,58)(H,51,53,59)/t41-,42-,45+,46+/m1/s1
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0.0200n/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)
BDBM155
PNG
(CHEMBL11266 | N-(1H-1,3-benzodiazol-2-yl)-3-{[(4R,...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2nc3ccccc3[nH]2)C(=O)N(Cc2cccc(c2)C(=O)Nc2nc3ccccc3[nH]2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C49H44N8O5/c58-43-41(27-31-13-3-1-4-14-31)56(29-33-17-11-19-35(25-33)45(60)54-47-50-37-21-7-8-22-38(37)51-47)49(62)57(42(44(43)59)28-32-15-5-2-6-16-32)30-34-18-12-20-36(26-34)46(61)55-48-52-39-23-9-10-24-40(39)53-48/h1-26,41-44,58-59H,27-30H2,(H2,50,51,54,60)(H2,52,53,55,61)/t41-,42-,43+,44+/m1/s1
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0.0240n/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)
BDBM50054181
PNG
(2-{3-[4,7-dibenzyl-5,6-dihydroxy-3-[3-(4-methyl-1,...)
Show SMILES Cc1csc(NC(=O)c2cccc(CN3[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@@H](Cc4ccccc4)N(Cc4cccc(c4)C(=O)Nc4nc(C)cs4)C3=O)c2)n1
Show InChI InChI=1S/C43H42N6O5S2/c1-27-25-55-41(44-27)46-39(52)33-17-9-15-31(19-33)23-48-35(21-29-11-5-3-6-12-29)37(50)38(51)36(22-30-13-7-4-8-14-30)49(43(48)54)24-32-16-10-18-34(20-32)40(53)47-42-45-28(2)26-56-42/h3-20,25-26,35-38,50-51H,21-24H2,1-2H3,(H,44,46,52)(H,45,47,53)/t35-,36-,37+,38+/m1/s1
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0.0250n/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)
BDBM154
PNG
(3-{[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2nccs2)C(=O)N(Cc2cccc(c2)C(=O)Nc2nccs2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C41H38N6O5S2/c48-35-33(23-27-9-3-1-4-10-27)46(25-29-13-7-15-31(21-29)37(50)44-39-42-17-19-53-39)41(52)47(34(36(35)49)24-28-11-5-2-6-12-28)26-30-14-8-16-32(22-30)38(51)45-40-43-18-20-54-40/h1-22,33-36,48-49H,23-26H2,(H,42,44,50)(H,43,45,51)/t33-,34-,35+,36+/m1/s1
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0.0270n/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)
BDBM50054183
PNG
(2-{3-[4,7-dibenzyl-5,6-dihydroxy-3-[3-(4-methyl-2-...)
Show SMILES Cc1ccnc(NC(=O)c2cccc(CN3[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@@H](Cc4ccccc4)N(Cc4cccc(c4)C(=O)Nc4cc(C)ccn4)C3=O)c2)c1
Show InChI InChI=1S/C47H46N6O5/c1-31-19-21-48-41(23-31)50-45(56)37-17-9-15-35(25-37)29-52-39(27-33-11-5-3-6-12-33)43(54)44(55)40(28-34-13-7-4-8-14-34)53(47(52)58)30-36-16-10-18-38(26-36)46(57)51-42-24-32(2)20-22-49-42/h3-26,39-40,43-44,54-55H,27-30H2,1-2H3,(H,48,50,56)(H,49,51,57)/t39-,40-,43+,44+/m1/s1
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0.0270n/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)
BDBM50054183
PNG
(2-{3-[4,7-dibenzyl-5,6-dihydroxy-3-[3-(4-methyl-2-...)
Show SMILES Cc1ccnc(NC(=O)c2cccc(CN3[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@@H](Cc4ccccc4)N(Cc4cccc(c4)C(=O)Nc4cc(C)ccn4)C3=O)c2)c1
Show InChI InChI=1S/C47H46N6O5/c1-31-19-21-48-41(23-31)50-45(56)37-17-9-15-35(25-37)29-52-39(27-33-11-5-3-6-12-33)43(54)44(55)40(28-34-13-7-4-8-14-34)53(47(52)58)30-36-16-10-18-38(26-36)46(57)51-42-24-32(2)20-22-49-42/h3-26,39-40,43-44,54-55H,27-30H2,1-2H3,(H,48,50,56)(H,49,51,57)/t39-,40-,43+,44+/m1/s1
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0.0300n/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)
BDBM50054164
PNG
(5-bromo-2-{3-[4,7-dibenzyl-3-[3-(5-bromo-2-pyridyl...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2ccc(Br)cn2)C(=O)N(Cc2cccc(c2)C(=O)Nc2ccc(Br)cn2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C45H40Br2N6O5/c46-35-17-19-39(48-25-35)50-43(56)33-15-7-13-31(21-33)27-52-37(23-29-9-3-1-4-10-29)41(54)42(55)38(24-30-11-5-2-6-12-30)53(45(52)58)28-32-14-8-16-34(22-32)44(57)51-40-20-18-36(47)26-49-40/h1-22,25-26,37-38,41-42,54-55H,23-24,27-28H2,(H,48,50,56)(H,49,51,57)/t37-,38-,41+,42+/m1/s1
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0.0350n/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)
BDBM156
PNG
(3-{[(4R,5S,6S,7R)-4,7-dibenzyl-3-[(3-carbamoylphen...)
Show SMILES NC(=O)c1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(c3)C(N)=O)C2=O)c1
Show InChI InChI=1S/C35H36N4O5/c36-33(42)27-15-7-13-25(17-27)21-38-29(19-23-9-3-1-4-10-23)31(40)32(41)30(20-24-11-5-2-6-12-24)39(35(38)44)22-26-14-8-16-28(18-26)34(37)43/h1-18,29-32,40-41H,19-22H2,(H2,36,42)(H2,37,43)/t29-,30-,31+,32+/m1/s1
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0.0390n/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)
BDBM50054164
PNG
(5-bromo-2-{3-[4,7-dibenzyl-3-[3-(5-bromo-2-pyridyl...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2ccc(Br)cn2)C(=O)N(Cc2cccc(c2)C(=O)Nc2ccc(Br)cn2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C45H40Br2N6O5/c46-35-17-19-39(48-25-35)50-43(56)33-15-7-13-31(21-33)27-52-37(23-29-9-3-1-4-10-29)41(54)42(55)38(24-30-11-5-2-6-12-30)53(45(52)58)28-32-14-8-16-34(22-32)44(57)51-40-20-18-36(47)26-49-40/h1-22,25-26,37-38,41-42,54-55H,23-24,27-28H2,(H,48,50,56)(H,49,51,57)/t37-,38-,41+,42+/m1/s1
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0.0400n/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)
BDBM159
PNG
(3-{[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2ccccn2)C(=O)N(Cc2cccc(c2)C(=O)Nc2ccccn2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C45H42N6O5/c52-41-37(27-31-13-3-1-4-14-31)50(29-33-17-11-19-35(25-33)43(54)48-39-21-7-9-23-46-39)45(56)51(38(42(41)53)28-32-15-5-2-6-16-32)30-34-18-12-20-36(26-34)44(55)49-40-22-8-10-24-47-40/h1-26,37-38,41-42,52-53H,27-30H2,(H,46,48,54)(H,47,49,55)/t37-,38-,41+,42+/m1/s1
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0.0430n/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)
BDBM50054177
PNG
((4alpha,5alpha,6beta,7beta)-3,3'-[[Tetrahydro-5,6-...)
Show SMILES CONC(=O)c1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(c3)C(=O)NOC)C2=O)c1
Show InChI InChI=1S/C37H40N4O7/c1-47-38-35(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)39-48-2/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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0.0450n/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)
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)
BDBM156
PNG
(3-{[(4R,5S,6S,7R)-4,7-dibenzyl-3-[(3-carbamoylphen...)
Show SMILES NC(=O)c1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(c3)C(N)=O)C2=O)c1
Show InChI InChI=1S/C35H36N4O5/c36-33(42)27-15-7-13-25(17-27)21-38-29(19-23-9-3-1-4-10-23)31(40)32(41)30(20-24-11-5-2-6-12-24)39(35(38)44)22-26-14-8-16-28(18-26)34(37)43/h1-18,29-32,40-41H,19-22H2,(H2,36,42)(H2,37,43)/t29-,30-,31+,32+/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)
BDBM50054169
PNG
(1N-cyanomethyl-3-[4,7-dibenzyl-3-(3-cyanomethylcar...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)NCC#N)C(=O)N(Cc2cccc(c2)C(=O)NCC#N)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C39H38N6O5/c40-17-19-42-37(48)31-15-7-13-29(21-31)25-44-33(23-27-9-3-1-4-10-27)35(46)36(47)34(24-28-11-5-2-6-12-28)45(39(44)50)26-30-14-8-16-32(22-30)38(49)43-20-18-41/h1-16,21-22,33-36,46-47H,19-20,23-26H2,(H,42,48)(H,43,49)/t33-,34-,35+,36+/m1/s1
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0.0630n/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)
BDBM50054169
PNG
(1N-cyanomethyl-3-[4,7-dibenzyl-3-(3-cyanomethylcar...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)NCC#N)C(=O)N(Cc2cccc(c2)C(=O)NCC#N)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C39H38N6O5/c40-17-19-42-37(48)31-15-7-13-29(21-31)25-44-33(23-27-9-3-1-4-10-27)35(46)36(47)34(24-28-11-5-2-6-12-28)45(39(44)50)26-30-14-8-16-32(22-30)38(49)43-20-18-41/h1-16,21-22,33-36,46-47H,19-20,23-26H2,(H,42,48)(H,43,49)/t33-,34-,35+,36+/m1/s1
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0.0630n/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)
BDBM50054176
PNG
(2-{3-[4,7-dibenzyl-5,6-dihydroxy-3-[3-(4-methyl-1,...)
Show SMILES Cc1coc(NC(=O)c2cccc(CN3[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@@H](Cc4ccccc4)N(Cc4cccc(c4)C(=O)Nc4nc(C)co4)C3=O)c2)n1
Show InChI InChI=1S/C43H42N6O7/c1-27-25-55-41(44-27)46-39(52)33-17-9-15-31(19-33)23-48-35(21-29-11-5-3-6-12-29)37(50)38(51)36(22-30-13-7-4-8-14-30)49(43(48)54)24-32-16-10-18-34(20-32)40(53)47-42-45-28(2)26-56-42/h3-20,25-26,35-38,50-51H,21-24H2,1-2H3,(H,44,46,52)(H,45,47,53)/t35-,36-,37+,38+/m1/s1
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0.0640n/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)
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
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50054177
PNG
((4alpha,5alpha,6beta,7beta)-3,3'-[[Tetrahydro-5,6-...)
Show SMILES CONC(=O)c1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(c3)C(=O)NOC)C2=O)c1
Show InChI InChI=1S/C37H40N4O7/c1-47-38-35(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)39-48-2/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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0.0800n/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)
BDBM50054182
PNG
(2-{3-[4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-[3-(5-tri...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2ccc(cn2)C(F)(F)F)C(=O)N(Cc2cccc(c2)C(=O)Nc2ccc(cn2)C(F)(F)F)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C47H40F6N6O5/c48-46(49,50)35-17-19-39(54-25-35)56-43(62)33-15-7-13-31(21-33)27-58-37(23-29-9-3-1-4-10-29)41(60)42(61)38(24-30-11-5-2-6-12-30)59(45(58)64)28-32-14-8-16-34(22-32)44(63)57-40-20-18-36(26-55-40)47(51,52)53/h1-22,25-26,37-38,41-42,60-61H,23-24,27-28H2,(H,54,56,62)(H,55,57,63)/t37-,38-,41+,42+/m1/s1
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0.0850n/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)
BDBM50054182
PNG
(2-{3-[4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-[3-(5-tri...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2ccc(cn2)C(F)(F)F)C(=O)N(Cc2cccc(c2)C(=O)Nc2ccc(cn2)C(F)(F)F)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C47H40F6N6O5/c48-46(49,50)35-17-19-39(54-25-35)56-43(62)33-15-7-13-31(21-33)27-58-37(23-29-9-3-1-4-10-29)41(60)42(61)38(24-30-11-5-2-6-12-30)59(45(58)64)28-32-14-8-16-34(22-32)44(63)57-40-20-18-36(26-55-40)47(51,52)53/h1-22,25-26,37-38,41-42,60-61H,23-24,27-28H2,(H,54,56,62)(H,55,57,63)/t37-,38-,41+,42+/m1/s1
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0.0900n/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)
BDBM50054172
PNG
(2-{3-[4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-[3-(1,3,4...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2nncs2)C(=O)N(Cc2cccc(c2)C(=O)Nc2nncs2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C39H36N8O5S2/c48-33-31(19-25-9-3-1-4-10-25)46(21-27-13-7-15-29(17-27)35(50)42-37-44-40-23-53-37)39(52)47(32(34(33)49)20-26-11-5-2-6-12-26)22-28-14-8-16-30(18-28)36(51)43-38-45-41-24-54-38/h1-18,23-24,31-34,48-49H,19-22H2,(H,42,44,50)(H,43,45,51)/t31-,32-,33+,34+/m1/s1
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0.110n/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)
BDBM50054166
PNG
(2-{3-[4,7-dibenzyl-5,6-dihydroxy-3-[3-(4-methyl-2-...)
Show SMILES Cc1ccnc(NC(=O)c2cccc(CN3[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@@H](Cc4ccccc4)N(Cc4cccc(c4)C(=O)Nc4nccc(C)n4)C3=O)c2)n1
Show InChI InChI=1S/C45H44N8O5/c1-29-19-21-46-43(48-29)50-41(56)35-17-9-15-33(23-35)27-52-37(25-31-11-5-3-6-12-31)39(54)40(55)38(26-32-13-7-4-8-14-32)53(45(52)58)28-34-16-10-18-36(24-34)42(57)51-44-47-22-20-30(2)49-44/h3-24,37-40,54-55H,25-28H2,1-2H3,(H,46,48,50,56)(H,47,49,51,57)/t37-,38-,39+,40+/m1/s1
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0.115n/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)
BDBM50054166
PNG
(2-{3-[4,7-dibenzyl-5,6-dihydroxy-3-[3-(4-methyl-2-...)
Show SMILES Cc1ccnc(NC(=O)c2cccc(CN3[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@@H](Cc4ccccc4)N(Cc4cccc(c4)C(=O)Nc4nccc(C)n4)C3=O)c2)n1
Show InChI InChI=1S/C45H44N8O5/c1-29-19-21-46-43(48-29)50-41(56)35-17-9-15-33(23-35)27-52-37(25-31-11-5-3-6-12-31)39(54)40(55)38(26-32-13-7-4-8-14-32)53(45(52)58)28-34-16-10-18-36(24-34)42(57)51-44-47-22-20-30(2)49-44/h3-24,37-40,54-55H,25-28H2,1-2H3,(H,46,48,50,56)(H,47,49,51,57)/t37-,38-,39+,40+/m1/s1
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0.120n/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)
BDBM50054165
PNG
(2-{3-[4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-[3-(2-pyr...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2ncccn2)C(=O)N(Cc2cccc(c2)C(=O)Nc2ncccn2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C43H40N8O5/c52-37-35(25-29-11-3-1-4-12-29)50(27-31-15-7-17-33(23-31)39(54)48-41-44-19-9-20-45-41)43(56)51(36(38(37)53)26-30-13-5-2-6-14-30)28-32-16-8-18-34(24-32)40(55)49-42-46-21-10-22-47-42/h1-24,35-38,52-53H,25-28H2,(H,44,45,48,54)(H,46,47,49,55)/t35-,36-,37+,38+/m1/s1
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0.150n/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)
BDBM50054165
PNG
(2-{3-[4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-[3-(2-pyr...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2ncccn2)C(=O)N(Cc2cccc(c2)C(=O)Nc2ncccn2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C43H40N8O5/c52-37-35(25-29-11-3-1-4-12-29)50(27-31-15-7-17-33(23-31)39(54)48-41-44-19-9-20-45-41)43(56)51(36(38(37)53)26-30-13-5-2-6-14-30)28-32-16-8-18-34(24-32)40(55)49-42-46-21-10-22-47-42/h1-24,35-38,52-53H,25-28H2,(H,44,45,48,54)(H,46,47,49,55)/t35-,36-,37+,38+/m1/s1
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0.152n/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)
BDBM577
PNG
((3S)-oxolan-3-yl N-[(2S,3R)-4-[(4-aminobenzene)(2-...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)/t21-,23-,24+/m0/s1
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0.170n/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)
BDBM50054170
PNG
(2-{3-[4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-[3-(5-tri...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2nnc(s2)C(F)(F)F)C(=O)N(Cc2cccc(c2)C(=O)Nc2nnc(s2)C(F)(F)F)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C41H34F6N8O5S2/c42-40(43,44)35-50-52-37(61-35)48-33(58)27-15-7-13-25(17-27)21-54-29(19-23-9-3-1-4-10-23)31(56)32(57)30(20-24-11-5-2-6-12-24)55(39(54)60)22-26-14-8-16-28(18-26)34(59)49-38-53-51-36(62-38)41(45,46)47/h1-18,29-32,56-57H,19-22H2,(H,48,52,58)(H,49,53,59)/t29-,30-,31+,32+/m1/s1
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0.180n/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)
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
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
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50054161
PNG
(1N-(2,2,2-trifluoroethyl)-3-[4,7-dibenzyl-5,6-dihy...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)NCC(F)(F)F)C(=O)N(Cc2cccc(c2)C(=O)NCC(F)(F)F)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C39H38F6N4O5/c40-38(41,42)23-46-35(52)29-15-7-13-27(17-29)21-48-31(19-25-9-3-1-4-10-25)33(50)34(51)32(20-26-11-5-2-6-12-26)49(37(48)54)22-28-14-8-16-30(18-28)36(53)47-24-39(43,44)45/h1-18,31-34,50-51H,19-24H2,(H,46,52)(H,47,53)/t31-,32-,33+,34+/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
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50054161
PNG
(1N-(2,2,2-trifluoroethyl)-3-[4,7-dibenzyl-5,6-dihy...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)NCC(F)(F)F)C(=O)N(Cc2cccc(c2)C(=O)NCC(F)(F)F)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C39H38F6N4O5/c40-38(41,42)23-46-35(52)29-15-7-13-27(17-29)21-48-31(19-25-9-3-1-4-10-25)33(50)34(51)32(20-26-11-5-2-6-12-26)49(37(48)54)22-28-14-8-16-30(18-28)36(53)47-24-39(43,44)45/h1-18,31-34,50-51H,19-24H2,(H,46,52)(H,47,53)/t31-,32-,33+,34+/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
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50054162
PNG
(3,5-dichloro-2-{3-[4,7-dibenzyl-3-[3-(3,5-dichloro...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2ncc(Cl)cc2Cl)C(=O)N(Cc2cccc(c2)C(=O)Nc2ncc(Cl)cc2Cl)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C45H38Cl4N6O5/c46-33-21-35(48)41(50-23-33)52-43(58)31-15-7-13-29(17-31)25-54-37(19-27-9-3-1-4-10-27)39(56)40(57)38(20-28-11-5-2-6-12-28)55(45(54)60)26-30-14-8-16-32(18-30)44(59)53-42-36(49)22-34(47)24-51-42/h1-18,21-24,37-40,56-57H,19-20,25-26H2,(H,50,52,58)(H,51,53,59)/t37-,38-,39+,40+/m1/s1
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0.240n/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)
BDBM50054162
PNG
(3,5-dichloro-2-{3-[4,7-dibenzyl-3-[3-(3,5-dichloro...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2ncc(Cl)cc2Cl)C(=O)N(Cc2cccc(c2)C(=O)Nc2ncc(Cl)cc2Cl)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C45H38Cl4N6O5/c46-33-21-35(48)41(50-23-33)52-43(58)31-15-7-13-29(17-31)25-54-37(19-27-9-3-1-4-10-27)39(56)40(57)38(20-28-11-5-2-6-12-28)55(45(54)60)26-30-14-8-16-32(18-30)44(59)53-42-36(49)22-34(47)24-51-42/h1-18,21-24,37-40,56-57H,19-20,25-26H2,(H,50,52,58)(H,51,53,59)/t37-,38-,39+,40+/m1/s1
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0.245n/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)
BDBM519
PNG
((2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarba...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
Show InChI InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1
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0.25n/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)
BDBM50054173
PNG
(2-{3-[4,7-dibenzyl-5,6-dihydroxy-3-[3-(3-methyl-2-...)
Show SMILES Cc1cccnc1NC(=O)c1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(c3)C(=O)Nc3ncccc3C)C2=O)c1
Show InChI InChI=1S/C47H46N6O5/c1-31-13-11-23-48-43(31)50-45(56)37-21-9-19-35(25-37)29-52-39(27-33-15-5-3-6-16-33)41(54)42(55)40(28-34-17-7-4-8-18-34)53(47(52)58)30-36-20-10-22-38(26-36)46(57)51-44-32(2)14-12-24-49-44/h3-26,39-42,54-55H,27-30H2,1-2H3,(H,48,50,56)(H,49,51,57)/t39-,40-,41+,42+/m1/s1
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0.260n/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)
BDBM50054173
PNG
(2-{3-[4,7-dibenzyl-5,6-dihydroxy-3-[3-(3-methyl-2-...)
Show SMILES Cc1cccnc1NC(=O)c1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(c3)C(=O)Nc3ncccc3C)C2=O)c1
Show InChI InChI=1S/C47H46N6O5/c1-31-13-11-23-48-43(31)50-45(56)37-21-9-19-35(25-37)29-52-39(27-33-15-5-3-6-16-33)41(54)42(55)40(28-34-17-7-4-8-18-34)53(47(52)58)30-36-20-10-22-38(26-36)46(57)51-44-32(2)14-12-24-49-44/h3-26,39-42,54-55H,27-30H2,1-2H3,(H,48,50,56)(H,49,51,57)/t39-,40-,41+,42+/m1/s1
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0.260n/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)
BDBM50054175
PNG
(1N-propyl-3-[4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-(3...)
Show SMILES CCCNC(=O)c1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(c3)C(=O)NCCC)C2=O)c1
Show InChI InChI=1S/C41H48N4O5/c1-3-21-42-39(48)33-19-11-17-31(23-33)27-44-35(25-29-13-7-5-8-14-29)37(46)38(47)36(26-30-15-9-6-10-16-30)45(41(44)50)28-32-18-12-20-34(24-32)40(49)43-22-4-2/h5-20,23-24,35-38,46-47H,3-4,21-22,25-28H2,1-2H3,(H,42,48)(H,43,49)/t35-,36-,37+,38+/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
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)
BDBM50054157
PNG
(3-{3-[4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-[3-(3-pyr...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2cccnc2)C(=O)N(Cc2cccc(c2)C(=O)Nc2cccnc2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C45H42N6O5/c52-41-39(25-31-11-3-1-4-12-31)50(29-33-15-7-17-35(23-33)43(54)48-37-19-9-21-46-27-37)45(56)51(40(42(41)53)26-32-13-5-2-6-14-32)30-34-16-8-18-36(24-34)44(55)49-38-20-10-22-47-28-38/h1-24,27-28,39-42,52-53H,25-26,29-30H2,(H,48,54)(H,49,55)/t39-,40-,41+,42+/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
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)
BDBM50054157
PNG
(3-{3-[4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-[3-(3-pyr...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2cccnc2)C(=O)N(Cc2cccc(c2)C(=O)Nc2cccnc2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C45H42N6O5/c52-41-39(25-31-11-3-1-4-12-31)50(29-33-15-7-17-35(23-33)43(54)48-37-19-9-21-46-27-37)45(56)51(40(42(41)53)26-32-13-5-2-6-14-32)30-34-16-8-18-36(24-34)44(55)49-38-20-10-22-47-28-38/h1-24,27-28,39-42,52-53H,25-26,29-30H2,(H,48,54)(H,49,55)/t39-,40-,41+,42+/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
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)
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)
BDBM50054175
PNG
(1N-propyl-3-[4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-(3...)
Show SMILES CCCNC(=O)c1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(c3)C(=O)NCCC)C2=O)c1
Show InChI InChI=1S/C41H48N4O5/c1-3-21-42-39(48)33-19-11-17-31(23-33)27-44-35(25-29-13-7-5-8-14-29)37(46)38(47)36(26-30-15-9-6-10-16-30)45(41(44)50)28-32-18-12-20-34(24-32)40(49)43-22-4-2/h5-20,23-24,35-38,46-47H,3-4,21-22,25-28H2,1-2H3,(H,42,48)(H,43,49)/t35-,36-,37+,38+/m1/s1
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0.359n/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)
BDBM520
PNG
(1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[...)
Show SMILES CC(C)[C@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1
Show InChI InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32-,33-/m0/s1
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0.370n/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)
BDBM50054171
PNG
(1N-phenyl-3-[4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-(3...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2ccccc2)C(=O)N(Cc2cccc(c2)C(=O)Nc2ccccc2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C47H44N4O5/c52-43-41(29-33-15-5-1-6-16-33)50(31-35-19-13-21-37(27-35)45(54)48-39-23-9-3-10-24-39)47(56)51(42(44(43)53)30-34-17-7-2-8-18-34)32-36-20-14-22-38(28-36)46(55)49-40-25-11-4-12-26-40/h1-28,41-44,52-53H,29-32H2,(H,48,54)(H,49,55)/t41-,42-,43+,44+/m1/s1
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0.370n/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)
BDBM517
PNG
((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-h...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1
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0.370n/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)
BDBM50054158
PNG
(4-{3-[4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-[3-(4-pyr...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2ccncc2)C(=O)N(Cc2cccc(c2)C(=O)Nc2ccncc2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C45H42N6O5/c52-41-39(27-31-9-3-1-4-10-31)50(29-33-13-7-15-35(25-33)43(54)48-37-17-21-46-22-18-37)45(56)51(40(42(41)53)28-32-11-5-2-6-12-32)30-34-14-8-16-36(26-34)44(55)49-38-19-23-47-24-20-38/h1-26,39-42,52-53H,27-30H2,(H,46,48,54)(H,47,49,55)/t39-,40-,41+,42+/m1/s1
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0.410n/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)
BDBM50054158
PNG
(4-{3-[4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-[3-(4-pyr...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2ccncc2)C(=O)N(Cc2cccc(c2)C(=O)Nc2ccncc2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C45H42N6O5/c52-41-39(27-31-9-3-1-4-10-31)50(29-33-13-7-15-35(25-33)43(54)48-37-17-21-46-22-18-37)45(56)51(40(42(41)53)28-32-11-5-2-6-12-32)30-34-14-8-16-36(26-34)44(55)49-38-19-23-47-24-20-38/h1-26,39-42,52-53H,27-30H2,(H,46,48,54)(H,47,49,55)/t39-,40-,41+,42+/m1/s1
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0.410n/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)
BDBM50054160
PNG
(1N-butyl-3-[4,7-dibenzyl-3-(3-butylcarbamoylbenzyl...)
Show SMILES CCCCNC(=O)c1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(c3)C(=O)NCCCC)C2=O)c1
Show InChI InChI=1S/C43H52N4O5/c1-3-5-23-44-41(50)35-21-13-19-33(25-35)29-46-37(27-31-15-9-7-10-16-31)39(48)40(49)38(28-32-17-11-8-12-18-32)47(43(46)52)30-34-20-14-22-36(26-34)42(51)45-24-6-4-2/h7-22,25-26,37-40,48-49H,3-6,23-24,27-30H2,1-2H3,(H,44,50)(H,45,51)/t37-,38-,39+,40+/m1/s1
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0.424n/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)
BDBM50054160
PNG
(1N-butyl-3-[4,7-dibenzyl-3-(3-butylcarbamoylbenzyl...)
Show SMILES CCCCNC(=O)c1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(c3)C(=O)NCCCC)C2=O)c1
Show InChI InChI=1S/C43H52N4O5/c1-3-5-23-44-41(50)35-21-13-19-33(25-35)29-46-37(27-31-15-9-7-10-16-31)39(48)40(49)38(28-32-17-11-8-12-18-32)47(43(46)52)30-34-20-14-22-36(26-34)42(51)45-24-6-4-2/h7-22,25-26,37-40,48-49H,3-6,23-24,27-30H2,1-2H3,(H,44,50)(H,45,51)/t37-,38-,39+,40+/m1/s1
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0.424n/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)
BDBM50054171
PNG
(1N-phenyl-3-[4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-(3...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2ccccc2)C(=O)N(Cc2cccc(c2)C(=O)Nc2ccccc2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C47H44N4O5/c52-43-41(29-33-15-5-1-6-16-33)50(31-35-19-13-21-37(27-35)45(54)48-39-23-9-3-10-24-39)47(56)51(42(44(43)53)30-34-17-7-2-8-18-34)32-36-20-14-22-38(28-36)46(55)49-40-25-11-4-12-26-40/h1-28,41-44,52-53H,29-32H2,(H,48,54)(H,49,55)/t41-,42-,43+,44+/m1/s1
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0.430n/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)
BDBM50054167
PNG
(1N-isopropyl-3-[4,7-dibenzyl-5,6-dihydroxy-3-(3-is...)
Show SMILES CC(C)NC(=O)c1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(c3)C(=O)NC(C)C)C2=O)c1
Show InChI InChI=1S/C41H48N4O5/c1-27(2)42-39(48)33-19-11-17-31(21-33)25-44-35(23-29-13-7-5-8-14-29)37(46)38(47)36(24-30-15-9-6-10-16-30)45(41(44)50)26-32-18-12-20-34(22-32)40(49)43-28(3)4/h5-22,27-28,35-38,46-47H,23-26H2,1-4H3,(H,42,48)(H,43,49)/t35-,36-,37+,38+/m1/s1
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0.579n/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)
BDBM50054167
PNG
(1N-isopropyl-3-[4,7-dibenzyl-5,6-dihydroxy-3-(3-is...)
Show SMILES CC(C)NC(=O)c1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(c3)C(=O)NC(C)C)C2=O)c1
Show InChI InChI=1S/C41H48N4O5/c1-27(2)42-39(48)33-19-11-17-31(21-33)25-44-35(23-29-13-7-5-8-14-29)37(46)38(47)36(24-30-15-9-6-10-16-30)45(41(44)50)26-32-18-12-20-34(22-32)40(49)43-28(3)4/h5-22,27-28,35-38,46-47H,23-26H2,1-4H3,(H,42,48)(H,43,49)/t35-,36-,37+,38+/m1/s1
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0.580n/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)
BDBM50054185
PNG
(1N-[(E)-2-butenyl]-3-[4,7-dibenzyl-3-{3-[(E)-2-but...)
Show SMILES C\C=C\CNC(=O)c1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(c3)C(=O)NC\C=C\C)C2=O)c1
Show InChI InChI=1S/C43H48N4O5/c1-3-5-23-44-41(50)35-21-13-19-33(25-35)29-46-37(27-31-15-9-7-10-16-31)39(48)40(49)38(28-32-17-11-8-12-18-32)47(43(46)52)30-34-20-14-22-36(26-34)42(51)45-24-6-4-2/h3-22,25-26,37-40,48-49H,23-24,27-30H2,1-2H3,(H,44,50)(H,45,51)/b5-3+,6-4+/t37-,38-,39+,40+/m1/s1
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0.710n/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)
BDBM50054185
PNG
(1N-[(E)-2-butenyl]-3-[4,7-dibenzyl-3-{3-[(E)-2-but...)
Show SMILES C\C=C\CNC(=O)c1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(c3)C(=O)NC\C=C\C)C2=O)c1
Show InChI InChI=1S/C43H48N4O5/c1-3-5-23-44-41(50)35-21-13-19-33(25-35)29-46-37(27-31-15-9-7-10-16-31)39(48)40(49)38(28-32-17-11-8-12-18-32)47(43(46)52)30-34-20-14-22-36(26-34)42(51)45-24-6-4-2/h3-22,25-26,37-40,48-49H,23-24,27-30H2,1-2H3,(H,44,50)(H,45,51)/b5-3+,6-4+/t37-,38-,39+,40+/m1/s1
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0.741n/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)
BDBM50054163
PNG
(1N-(tert-butyl)-3-[4,7-dibenzyl-3-[3-(tert-butylca...)
Show SMILES CC(C)(C)NC(=O)c1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(c3)C(=O)NC(C)(C)C)C2=O)c1
Show InChI InChI=1S/C43H52N4O5/c1-42(2,3)44-39(50)33-21-13-19-31(23-33)27-46-35(25-29-15-9-7-10-16-29)37(48)38(49)36(26-30-17-11-8-12-18-30)47(41(46)52)28-32-20-14-22-34(24-32)40(51)45-43(4,5)6/h7-24,35-38,48-49H,25-28H2,1-6H3,(H,44,50)(H,45,51)/t35-,36-,37+,38+/m1/s1
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2.40n/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)
BDBM50054163
PNG
(1N-(tert-butyl)-3-[4,7-dibenzyl-3-[3-(tert-butylca...)
Show SMILES CC(C)(C)NC(=O)c1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(c3)C(=O)NC(C)(C)C)C2=O)c1
Show InChI InChI=1S/C43H52N4O5/c1-42(2,3)44-39(50)33-21-13-19-31(23-33)27-46-35(25-29-15-9-7-10-16-29)37(48)38(49)36(26-30-17-11-8-12-18-30)47(41(46)52)28-32-20-14-22-34(24-32)40(51)45-43(4,5)6/h7-24,35-38,48-49H,25-28H2,1-6H3,(H,44,50)(H,45,51)/t35-,36-,37+,38+/m1/s1
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2.60n/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
* indicates data uncertainty>20%