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PubMed code 11784138

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
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM4124
PNG
((2S,4S)-N-tert-butyl-4-chloro-1-[(2S,3S)-2-hydroxy...)
Show SMILES Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1C[C@@H](Cl)C[C@H]1C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C27H34ClN3O5/c1-16-19(11-8-12-22(16)32)24(34)29-20(13-17-9-6-5-7-10-17)23(33)26(36)31-15-18(28)14-21(31)25(35)30-27(2,3)4/h5-12,18,20-21,23,32-33H,13-15H2,1-4H3,(H,29,34)(H,30,35)/t18-,20-,21-,23-/m0/s1
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PubMed
n/an/a 0.800n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease


J Med Chem 45: 333-43 (2002)


BindingDB Entry DOI: 10.7270/Q20K27VB
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM4163
PNG
((2S,4S)-N-tert-butyl-4-chloro-1-[(2S,3S)-2-hydroxy...)
Show SMILES Cc1cc(O)c(C)c(c1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)[C@H](O)C(=O)N1C[C@@H](Cl)C[C@H]1C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C32H38ClN3O5/c1-18-12-24(19(2)27(37)13-18)29(39)34-25(15-20-10-11-21-8-6-7-9-22(21)14-20)28(38)31(41)36-17-23(33)16-26(36)30(40)35-32(3,4)5/h6-14,23,25-26,28,37-38H,15-17H2,1-5H3,(H,34,39)(H,35,40)/t23-,25-,26-,28-/m0/s1
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n/an/a 0.800n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease


J Med Chem 45: 333-43 (2002)


BindingDB Entry DOI: 10.7270/Q20K27VB
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM4165
PNG
((2S,4S)-N-tert-butyl-4-chloro-1-[(2S,3S)-3-[(5-flu...)
Show SMILES Cc1c(O)cc(F)cc1C(=O)N[C@@H](Cc1ccc2ccccc2c1)[C@H](O)C(=O)N1C[C@@H](Cl)C[C@H]1C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C31H35ClFN3O5/c1-17-23(14-22(33)15-26(17)37)28(39)34-24(12-18-9-10-19-7-5-6-8-20(19)11-18)27(38)30(41)36-16-21(32)13-25(36)29(40)35-31(2,3)4/h5-11,14-15,21,24-25,27,37-38H,12-13,16H2,1-4H3,(H,34,39)(H,35,40)/t21-,24-,25-,27-/m0/s1
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n/an/a 1.20n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease


J Med Chem 45: 333-43 (2002)


BindingDB Entry DOI: 10.7270/Q20K27VB
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM4161
PNG
((2S,4S)-N-tert-butyl-4-chloro-1-[(2S,3S)-4-(3,5-di...)
Show SMILES Cc1cc(O)c(C)c(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C(=O)N1C[C@@H](Cl)C[C@H]1C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C28H34ClF2N3O5/c1-14-6-20(15(2)23(35)7-14)25(37)32-21(10-16-8-18(30)12-19(31)9-16)24(36)27(39)34-13-17(29)11-22(34)26(38)33-28(3,4)5/h6-9,12,17,21-22,24,35-36H,10-11,13H2,1-5H3,(H,32,37)(H,33,38)/t17-,21-,22-,24-/m0/s1
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n/an/a 1.20n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease


J Med Chem 45: 333-43 (2002)


BindingDB Entry DOI: 10.7270/Q20K27VB
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM4144
PNG
((2S,4S)-N-tert-butyl-4-chloro-1-[(2S,3S)-2-hydroxy...)
Show SMILES Cc1cc(O)c(C)c(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1C[C@@H](Cl)C[C@H]1C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C28H36ClN3O5/c1-16-11-20(17(2)23(33)12-16)25(35)30-21(13-18-9-7-6-8-10-18)24(34)27(37)32-15-19(29)14-22(32)26(36)31-28(3,4)5/h6-12,19,21-22,24,33-34H,13-15H2,1-5H3,(H,30,35)(H,31,36)/t19-,21-,22-,24-/m0/s1
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PubMed
n/an/a 1.30n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease


J Med Chem 45: 333-43 (2002)


BindingDB Entry DOI: 10.7270/Q20K27VB
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM4154
PNG
((2S,4S)-N-tert-butyl-4-chloro-1-[(2S,3S)-2-hydroxy...)
Show SMILES Cc1cccc(C[C@H](NC(=O)c2cc(C)cc(O)c2C)[C@H](O)C(=O)N2C[C@@H](Cl)C[C@H]2C(=O)NC(C)(C)C)c1 |r|
Show InChI InChI=1S/C29H38ClN3O5/c1-16-8-7-9-19(10-16)13-22(31-26(36)21-11-17(2)12-24(34)18(21)3)25(35)28(38)33-15-20(30)14-23(33)27(37)32-29(4,5)6/h7-12,20,22-23,25,34-35H,13-15H2,1-6H3,(H,31,36)(H,32,37)/t20-,22-,23-,25-/m0/s1
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n/an/a 1.30n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease


J Med Chem 45: 333-43 (2002)


BindingDB Entry DOI: 10.7270/Q20K27VB
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM4160
PNG
((2S,4S)-N-tert-butyl-4-chloro-1-[(2S,3S)-2-hydroxy...)
Show SMILES Cc1cc(O)c(C)c(c1)C(=O)N[C@@H](Cc1ccc(cc1)-c1ccccc1)[C@H](O)C(=O)N1C[C@@H](Cl)C[C@H]1C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C34H40ClN3O5/c1-20-15-26(21(2)29(39)16-20)31(41)36-27(17-22-11-13-24(14-12-22)23-9-7-6-8-10-23)30(40)33(43)38-19-25(35)18-28(38)32(42)37-34(3,4)5/h6-16,25,27-28,30,39-40H,17-19H2,1-5H3,(H,36,41)(H,37,42)/t25-,27-,28-,30-/m0/s1
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n/an/a 1.30n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease


J Med Chem 45: 333-43 (2002)


BindingDB Entry DOI: 10.7270/Q20K27VB
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM4264
PNG
((2-Bromo-3-hydroxy)benzoyl-(2S,3S)-AHPBA-4(S)-Cl-P...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1C[C@H](Cl)CN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1Br |r|
Show InChI InChI=1S/C26H31BrClN3O5/c1-26(2,3)30-24(35)19-13-16(28)14-31(19)25(36)22(33)18(12-15-8-5-4-6-9-15)29-23(34)17-10-7-11-20(32)21(17)27/h4-11,16,18-19,22,32-33H,12-14H2,1-3H3,(H,29,34)(H,30,35)/t16-,18-,19-,22-/m0/s1
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n/an/a 1.5n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease


J Med Chem 45: 333-43 (2002)


BindingDB Entry DOI: 10.7270/Q20K27VB
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM4145
PNG
((2S,4S)-N-tert-butyl-4-chloro-1-[(2S,3S)-3-[(5-flu...)
Show SMILES Cc1c(O)cc(F)cc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1C[C@@H](Cl)C[C@H]1C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C27H33ClFN3O5/c1-15-19(12-18(29)13-22(15)33)24(35)30-20(10-16-8-6-5-7-9-16)23(34)26(37)32-14-17(28)11-21(32)25(36)31-27(2,3)4/h5-9,12-13,17,20-21,23,33-34H,10-11,14H2,1-4H3,(H,30,35)(H,31,36)/t17-,20-,21-,23-/m0/s1
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n/an/a 1.70n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease


J Med Chem 45: 333-43 (2002)


BindingDB Entry DOI: 10.7270/Q20K27VB
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM4148
PNG
((2S,4S)-N-tert-butyl-4-chloro-1-[(2S,3S)-2-hydroxy...)
Show SMILES Cc1cc(O)c(C)c(c1)C(=O)N[C@@H](Cc1cccc(c1)C(F)(F)F)[C@H](O)C(=O)N1C[C@@H](Cl)C[C@H]1C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C29H35ClF3N3O5/c1-15-9-20(16(2)23(37)10-15)25(39)34-21(12-17-7-6-8-18(11-17)29(31,32)33)24(38)27(41)36-14-19(30)13-22(36)26(40)35-28(3,4)5/h6-11,19,21-22,24,37-38H,12-14H2,1-5H3,(H,34,39)(H,35,40)/t19-,21-,22-,24-/m0/s1
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n/an/a 1.90n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease


J Med Chem 45: 333-43 (2002)


BindingDB Entry DOI: 10.7270/Q20K27VB
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM4149
PNG
((2S,4S)-N-tert-butyl-4-chloro-1-[(2S,3S)-3-[(5-flu...)
Show SMILES Cc1c(O)cc(F)cc1C(=O)N[C@@H](Cc1cccc(c1)C(F)(F)F)[C@H](O)C(=O)N1C[C@@H](Cl)C[C@H]1C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C28H32ClF4N3O5/c1-14-19(11-18(30)12-22(14)37)24(39)34-20(9-15-6-5-7-16(8-15)28(31,32)33)23(38)26(41)36-13-17(29)10-21(36)25(40)35-27(2,3)4/h5-8,11-12,17,20-21,23,37-38H,9-10,13H2,1-4H3,(H,34,39)(H,35,40)/t17-,20-,21-,23-/m0/s1
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n/an/a 2.10n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease


J Med Chem 45: 333-43 (2002)


BindingDB Entry DOI: 10.7270/Q20K27VB
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM4146
PNG
((2S,4S)-N-tert-butyl-4-chloro-1-[(2S,3S)-2-hydroxy...)
Show SMILES Cc1ccc(O)c(C)c1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1C[C@@H](Cl)C[C@H]1C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C28H36ClN3O5/c1-16-11-12-22(33)17(2)23(16)26(36)30-20(13-18-9-7-6-8-10-18)24(34)27(37)32-15-19(29)14-21(32)25(35)31-28(3,4)5/h6-12,19-21,24,33-34H,13-15H2,1-5H3,(H,30,36)(H,31,35)/t19-,20-,21-,24-/m0/s1
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n/an/a 2.5n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease


J Med Chem 45: 333-43 (2002)


BindingDB Entry DOI: 10.7270/Q20K27VB
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM4153
PNG
((2S,4S)-N-tert-butyl-4-chloro-1-[(2S,3S)-2-hydroxy...)
Show SMILES Cc1cccc(C[C@H](NC(=O)c2ccc(C)c(O)c2C)[C@H](O)C(=O)N2C[C@@H](Cl)C[C@H]2C(=O)NC(C)(C)C)c1 |r|
Show InChI InChI=1S/C29H38ClN3O5/c1-16-8-7-9-19(12-16)13-22(31-26(36)21-11-10-17(2)24(34)18(21)3)25(35)28(38)33-15-20(30)14-23(33)27(37)32-29(4,5)6/h7-12,20,22-23,25,34-35H,13-15H2,1-6H3,(H,31,36)(H,32,37)/t20-,22-,23-,25-/m0/s1
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n/an/a 2.5n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease


J Med Chem 45: 333-43 (2002)


BindingDB Entry DOI: 10.7270/Q20K27VB
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM4164
PNG
((2S,4S)-N-tert-butyl-4-chloro-1-[(2S,3S)-2-hydroxy...)
Show SMILES Cc1ccc(O)c(C)c1C(=O)N[C@@H](Cc1ccc2ccccc2c1)[C@H](O)C(=O)N1C[C@@H](Cl)C[C@H]1C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C32H38ClN3O5/c1-18-10-13-26(37)19(2)27(18)30(40)34-24(15-20-11-12-21-8-6-7-9-22(21)14-20)28(38)31(41)36-17-23(33)16-25(36)29(39)35-32(3,4)5/h6-14,23-25,28,37-38H,15-17H2,1-5H3,(H,34,40)(H,35,39)/t23-,24-,25-,28-/m0/s1
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n/an/a 2.80n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease


J Med Chem 45: 333-43 (2002)


BindingDB Entry DOI: 10.7270/Q20K27VB
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM4162
PNG
((2S,4S)-N-tert-butyl-4-chloro-1-[(2S,3S)-2-hydroxy...)
Show SMILES Cc1ccc(C(=O)N[C@@H](Cc2ccc3ccccc3c2)[C@H](O)C(=O)N2C[C@@H](Cl)C[C@H]2C(=O)NC(C)(C)C)c(C)c1O |r|
Show InChI InChI=1S/C32H38ClN3O5/c1-18-10-13-24(19(2)27(18)37)29(39)34-25(15-20-11-12-21-8-6-7-9-22(21)14-20)28(38)31(41)36-17-23(33)16-26(36)30(40)35-32(3,4)5/h6-14,23,25-26,28,37-38H,15-17H2,1-5H3,(H,34,39)(H,35,40)/t23-,25-,26-,28-/m0/s1
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n/an/a 3.20n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease


J Med Chem 45: 333-43 (2002)


BindingDB Entry DOI: 10.7270/Q20K27VB
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM4155
PNG
((2S,4S)-N-tert-butyl-4-chloro-1-[(2S,3S)-2-hydroxy...)
Show SMILES Cc1cccc(C[C@H](NC(=O)c2c(C)ccc(O)c2C)[C@H](O)C(=O)N2C[C@@H](Cl)C[C@H]2C(=O)NC(C)(C)C)c1 |r|
Show InChI InChI=1S/C29H38ClN3O5/c1-16-8-7-9-19(12-16)13-21(31-27(37)24-17(2)10-11-23(34)18(24)3)25(35)28(38)33-15-20(30)14-22(33)26(36)32-29(4,5)6/h7-12,20-22,25,34-35H,13-15H2,1-6H3,(H,31,37)(H,32,36)/t20-,21-,22-,25-/m0/s1
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n/an/a 3.40n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease


J Med Chem 45: 333-43 (2002)


BindingDB Entry DOI: 10.7270/Q20K27VB
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM4147
PNG
((2S,4S)-N-tert-butyl-4-chloro-1-[(2S,3S)-2-hydroxy...)
Show SMILES Cc1ccc(C(=O)N[C@@H](Cc2cccc(c2)C(F)(F)F)[C@H](O)C(=O)N2C[C@@H](Cl)C[C@H]2C(=O)NC(C)(C)C)c(C)c1O |r|
Show InChI InChI=1S/C29H35ClF3N3O5/c1-15-9-10-20(16(2)23(15)37)25(39)34-21(12-17-7-6-8-18(11-17)29(31,32)33)24(38)27(41)36-14-19(30)13-22(36)26(40)35-28(3,4)5/h6-11,19,21-22,24,37-38H,12-14H2,1-5H3,(H,34,39)(H,35,40)/t19-,21-,22-,24-/m0/s1
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n/an/a 3.5n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease


J Med Chem 45: 333-43 (2002)


BindingDB Entry DOI: 10.7270/Q20K27VB
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM4157
PNG
((2S,4S)-N-tert-butyl-4-chloro-1-[(2S,3S)-2-hydroxy...)
Show SMILES Cc1ccc(C[C@H](NC(=O)c2c(C)ccc(O)c2C)[C@H](O)C(=O)N2C[C@@H](Cl)C[C@H]2C(=O)NC(C)(C)C)cc1 |r|
Show InChI InChI=1S/C29H38ClN3O5/c1-16-7-10-19(11-8-16)13-21(31-27(37)24-17(2)9-12-23(34)18(24)3)25(35)28(38)33-15-20(30)14-22(33)26(36)32-29(4,5)6/h7-12,20-22,25,34-35H,13-15H2,1-6H3,(H,31,37)(H,32,36)/t20-,21-,22-,25-/m0/s1
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n/an/a 3.60n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease


J Med Chem 45: 333-43 (2002)


BindingDB Entry DOI: 10.7270/Q20K27VB
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM4256
PNG
((2S,4S)-N-tert-butyl-4-chloro-1-[(2S,3S)-3-[(2,6-d...)
Show SMILES Cc1cccc(C)c1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1C[C@@H](Cl)C[C@H]1C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C28H36ClN3O4/c1-17-10-9-11-18(2)23(17)26(35)30-21(14-19-12-7-6-8-13-19)24(33)27(36)32-16-20(29)15-22(32)25(34)31-28(3,4)5/h6-13,20-22,24,33H,14-16H2,1-5H3,(H,30,35)(H,31,34)/t20-,21-,22-,24-/m0/s1
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n/an/a 3.60n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease


J Med Chem 45: 333-43 (2002)


BindingDB Entry DOI: 10.7270/Q20K27VB
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM4152
PNG
((2S,4S)-N-tert-butyl-4-chloro-1-[(2S,3S)-2-hydroxy...)
Show SMILES Cc1ccc(O)c(C)c1C(=O)N[C@@H](Cc1ccc(cc1)C(F)(F)F)[C@H](O)C(=O)N1C[C@@H](Cl)C[C@H]1C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C29H35ClF3N3O5/c1-15-6-11-22(37)16(2)23(15)26(40)34-20(12-17-7-9-18(10-8-17)29(31,32)33)24(38)27(41)36-14-19(30)13-21(36)25(39)35-28(3,4)5/h6-11,19-21,24,37-38H,12-14H2,1-5H3,(H,34,40)(H,35,39)/t19-,20-,21-,24-/m0/s1
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n/an/a 3.90n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease


J Med Chem 45: 333-43 (2002)


BindingDB Entry DOI: 10.7270/Q20K27VB
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM4150
PNG
((2S,4S)-N-tert-butyl-4-chloro-1-[(2S,3S)-2-hydroxy...)
Show SMILES Cc1ccc(O)c(C)c1C(=O)N[C@@H](Cc1cccc(c1)C(F)(F)F)[C@H](O)C(=O)N1C[C@@H](Cl)C[C@H]1C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C29H35ClF3N3O5/c1-15-9-10-22(37)16(2)23(15)26(40)34-20(12-17-7-6-8-18(11-17)29(31,32)33)24(38)27(41)36-14-19(30)13-21(36)25(39)35-28(3,4)5/h6-11,19-21,24,37-38H,12-14H2,1-5H3,(H,34,40)(H,35,39)/t19-,20-,21-,24-/m0/s1
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n/an/a 4.60n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease


J Med Chem 45: 333-43 (2002)


BindingDB Entry DOI: 10.7270/Q20K27VB
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM4268
PNG
((2S,4S)-1-[(2S,3S)-3-[(3-amino-2-methylphenyl)form...)
Show SMILES Cc1c(N)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1C[C@@H](Cl)C[C@H]1C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C27H35ClN4O4/c1-16-19(11-8-12-20(16)29)24(34)30-21(13-17-9-6-5-7-10-17)23(33)26(36)32-15-18(28)14-22(32)25(35)31-27(2,3)4/h5-12,18,21-23,33H,13-15,29H2,1-4H3,(H,30,34)(H,31,35)/t18-,21-,22-,23-/m0/s1
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n/an/a 5.40n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease


J Med Chem 45: 333-43 (2002)


BindingDB Entry DOI: 10.7270/Q20K27VB
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM4151
PNG
((2S,4S)-N-tert-butyl-4-chloro-1-[(2S,3S)-2-hydroxy...)
Show SMILES Cc1ccc(C(=O)N[C@@H](Cc2ccc(cc2)C(F)(F)F)[C@H](O)C(=O)N2C[C@@H](Cl)C[C@H]2C(=O)NC(C)(C)C)c(C)c1O |r|
Show InChI InChI=1S/C29H35ClF3N3O5/c1-15-6-11-20(16(2)23(15)37)25(39)34-21(12-17-7-9-18(10-8-17)29(31,32)33)24(38)27(41)36-14-19(30)13-22(36)26(40)35-28(3,4)5/h6-11,19,21-22,24,37-38H,12-14H2,1-5H3,(H,34,39)(H,35,40)/t19-,21-,22-,24-/m0/s1
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n/an/a 6.30n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease


J Med Chem 45: 333-43 (2002)


BindingDB Entry DOI: 10.7270/Q20K27VB
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM4143
PNG
((2S,4S)-N-tert-butyl-4-chloro-1-[(2S,3S)-2-hydroxy...)
Show SMILES Cc1ccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2C[C@@H](Cl)C[C@H]2C(=O)NC(C)(C)C)c(C)c1O |r|
Show InChI InChI=1S/C28H36ClN3O5/c1-16-11-12-20(17(2)23(16)33)25(35)30-21(13-18-9-7-6-8-10-18)24(34)27(37)32-15-19(29)14-22(32)26(36)31-28(3,4)5/h6-12,19,21-22,24,33-34H,13-15H2,1-5H3,(H,30,35)(H,31,36)/t19-,21-,22-,24-/m0/s1
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n/an/a 8.20n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease


J Med Chem 45: 333-43 (2002)


BindingDB Entry DOI: 10.7270/Q20K27VB
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM4156
PNG
((2S,4S)-N-tert-butyl-4-chloro-1-[(2S,3S)-2-hydroxy...)
Show SMILES Cc1ccc(C[C@H](NC(=O)c2ccc(C)c(O)c2C)[C@H](O)C(=O)N2C[C@@H](Cl)C[C@H]2C(=O)NC(C)(C)C)cc1 |r|
Show InChI InChI=1S/C29H38ClN3O5/c1-16-7-10-19(11-8-16)13-22(31-26(36)21-12-9-17(2)24(34)18(21)3)25(35)28(38)33-15-20(30)14-23(33)27(37)32-29(4,5)6/h7-12,20,22-23,25,34-35H,13-15H2,1-6H3,(H,31,36)(H,32,37)/t20-,22-,23-,25-/m0/s1
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n/an/a 8.60n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease


J Med Chem 45: 333-43 (2002)


BindingDB Entry DOI: 10.7270/Q20K27VB
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM4260
PNG
((2S,4S)-N-tert-butyl-4-chloro-1-[(2S,3S)-2-hydroxy...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1C[C@H](Cl)CN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1 |r|
Show InChI InChI=1S/C26H32ClN3O5/c1-26(2,3)29-24(34)21-14-18(27)15-30(21)25(35)22(32)20(12-16-8-5-4-6-9-16)28-23(33)17-10-7-11-19(31)13-17/h4-11,13,18,20-22,31-32H,12,14-15H2,1-3H3,(H,28,33)(H,29,34)/t18-,20-,21-,22-/m0/s1
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n/an/a 9n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease


J Med Chem 45: 333-43 (2002)


BindingDB Entry DOI: 10.7270/Q20K27VB
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM4252
PNG
((2S,4S)-N-tert-butyl-4-chloro-1-[(2S,3S)-3-[(2-chl...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1C[C@H](Cl)CN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1Cl |r|
Show InChI InChI=1S/C26H31Cl2N3O4/c1-26(2,3)30-24(34)21-14-17(27)15-31(21)25(35)22(32)20(13-16-9-5-4-6-10-16)29-23(33)18-11-7-8-12-19(18)28/h4-12,17,20-22,32H,13-15H2,1-3H3,(H,29,33)(H,30,34)/t17-,20-,21-,22-/m0/s1
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n/an/a 11n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease


J Med Chem 45: 333-43 (2002)


BindingDB Entry DOI: 10.7270/Q20K27VB
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM4253
PNG
((2S,4S)-1-[(2S,3S)-3-[(2-bromophenyl)formamido]-2-...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1C[C@H](Cl)CN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1Br |r|
Show InChI InChI=1S/C26H31BrClN3O4/c1-26(2,3)30-24(34)21-14-17(28)15-31(21)25(35)22(32)20(13-16-9-5-4-6-10-16)29-23(33)18-11-7-8-12-19(18)27/h4-12,17,20-22,32H,13-15H2,1-3H3,(H,29,33)(H,30,34)/t17-,20-,21-,22-/m0/s1
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n/an/a 12n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease


J Med Chem 45: 333-43 (2002)


BindingDB Entry DOI: 10.7270/Q20K27VB
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM4254
PNG
((2S,4S)-N-tert-butyl-4-chloro-1-[(2S,3S)-2-hydroxy...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1C[C@H](Cl)CN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1I |r|
Show InChI InChI=1S/C26H31ClIN3O4/c1-26(2,3)30-24(34)21-14-17(27)15-31(21)25(35)22(32)20(13-16-9-5-4-6-10-16)29-23(33)18-11-7-8-12-19(18)28/h4-12,17,20-22,32H,13-15H2,1-3H3,(H,29,33)(H,30,34)/t17-,20-,21-,22-/m0/s1
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n/an/a 14n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease


J Med Chem 45: 333-43 (2002)


BindingDB Entry DOI: 10.7270/Q20K27VB
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM4250
PNG
((2S,4S)-N-tert-butyl-4-chloro-1-[(2S,3S)-2-hydroxy...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1C[C@H](Cl)CN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1 |r|
Show InChI InChI=1S/C26H32ClN3O4/c1-26(2,3)29-24(33)21-15-19(27)16-30(21)25(34)22(31)20(14-17-10-6-4-7-11-17)28-23(32)18-12-8-5-9-13-18/h4-13,19-22,31H,14-16H2,1-3H3,(H,28,32)(H,29,33)/t19-,20-,21-,22-/m0/s1
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n/an/a 26n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease


J Med Chem 45: 333-43 (2002)


BindingDB Entry DOI: 10.7270/Q20K27VB
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM4261
PNG
((2S,4S)-N-tert-butyl-4-chloro-1-[(2S,3S)-2-hydroxy...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1C[C@H](Cl)CN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(O)cc1 |r|
Show InChI InChI=1S/C26H32ClN3O5/c1-26(2,3)29-24(34)21-14-18(27)15-30(21)25(35)22(32)20(13-16-7-5-4-6-8-16)28-23(33)17-9-11-19(31)12-10-17/h4-12,18,20-22,31-32H,13-15H2,1-3H3,(H,28,33)(H,29,34)/t18-,20-,21-,22-/m0/s1
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PubMed
n/an/a 33n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease


J Med Chem 45: 333-43 (2002)


BindingDB Entry DOI: 10.7270/Q20K27VB
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM4159
PNG
((2S,4S)-N-tert-butyl-4-chloro-1-[(2S,3S)-2-hydroxy...)
Show SMILES Cc1ccccc1C[C@H](NC(=O)c1c(C)ccc(O)c1C)[C@H](O)C(=O)N1C[C@@H](Cl)C[C@H]1C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C29H38ClN3O5/c1-16-9-7-8-10-19(16)13-21(31-27(37)24-17(2)11-12-23(34)18(24)3)25(35)28(38)33-15-20(30)14-22(33)26(36)32-29(4,5)6/h7-12,20-22,25,34-35H,13-15H2,1-6H3,(H,31,37)(H,32,36)/t20-,21-,22-,25-/m0/s1
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PubMed
n/an/a 34.3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease


J Med Chem 45: 333-43 (2002)


BindingDB Entry DOI: 10.7270/Q20K27VB
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM4259
PNG
((2S,4S)-1-[(2S,3S)-3-[(2-aminophenyl)formamido]-2-...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1C[C@H](Cl)CN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1N |r|
Show InChI InChI=1S/C26H33ClN4O4/c1-26(2,3)30-24(34)21-14-17(27)15-31(21)25(35)22(32)20(13-16-9-5-4-6-10-16)29-23(33)18-11-7-8-12-19(18)28/h4-12,17,20-22,32H,13-15,28H2,1-3H3,(H,29,33)(H,30,34)/t17-,20-,21-,22-/m0/s1
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PubMed
n/an/a 39n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease


J Med Chem 45: 333-43 (2002)


BindingDB Entry DOI: 10.7270/Q20K27VB
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM4158
PNG
((2S,4S)-N-tert-butyl-4-chloro-1-[(2S,3S)-2-hydroxy...)
Show SMILES Cc1ccccc1C[C@H](NC(=O)c1ccc(C)c(O)c1C)[C@H](O)C(=O)N1C[C@@H](Cl)C[C@H]1C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C29H38ClN3O5/c1-16-9-7-8-10-19(16)13-22(31-26(36)21-12-11-17(2)24(34)18(21)3)25(35)28(38)33-15-20(30)14-23(33)27(37)32-29(4,5)6/h7-12,20,22-23,25,34-35H,13-15H2,1-6H3,(H,31,36)(H,32,37)/t20-,22-,23-,25-/m0/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
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CHEMBL
PC cid
PC sid
UniChem

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PubMed
n/an/a 49.9n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease


J Med Chem 45: 333-43 (2002)


BindingDB Entry DOI: 10.7270/Q20K27VB
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM4258
PNG
((2-Hydroxy-3-methoxy)benzoyl- (2S,3S) -AHPBA-4(S)-...)
Show SMILES COc1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2C[C@@H](Cl)C[C@H]2C(=O)NC(C)(C)C)c1O |r|
Show InChI InChI=1S/C27H34ClN3O6/c1-27(2,3)30-25(35)20-14-17(28)15-31(20)26(36)23(33)19(13-16-9-6-5-7-10-16)29-24(34)18-11-8-12-21(37-4)22(18)32/h5-12,17,19-20,23,32-33H,13-15H2,1-4H3,(H,29,34)(H,30,35)/t17-,19-,20-,23-/m0/s1
PDB
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UniProtKB/SwissProt

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DrugBank
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PC cid
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UniChem

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PubMed
n/an/a 1.00E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease


J Med Chem 45: 333-43 (2002)


BindingDB Entry DOI: 10.7270/Q20K27VB
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM4257
PNG
((2S,4S)-N-tert-butyl-4-chloro-1-[(2S,3S)-2-hydroxy...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1C[C@H](Cl)CN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1O |r|
Show InChI InChI=1S/C26H32ClN3O5/c1-26(2,3)29-24(34)20-14-17(27)15-30(20)25(35)22(32)19(13-16-9-5-4-6-10-16)28-23(33)18-11-7-8-12-21(18)31/h4-12,17,19-20,22,31-32H,13-15H2,1-3H3,(H,28,33)(H,29,34)/t17-,19-,20-,22-/m0/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 1.00E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease


J Med Chem 45: 333-43 (2002)


BindingDB Entry DOI: 10.7270/Q20K27VB
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%