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Compile Data Set for Download or QSAR

Found 64 hits from Chinese Academy of Medical Science and Peking Union Medical College   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM50016469
PNG
(CHEMBL514709)
Show SMILES COc1ccc(\C=C2\C(=O)Nc3ccccc23)c(OC)c1
Show InChI InChI=1S/C17H15NO3/c1-20-12-8-7-11(16(10-12)21-2)9-14-13-5-3-4-6-15(13)18-17(14)19/h3-10H,1-2H3,(H,18,19)/b14-9+
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93n/an/an/an/an/an/an/an/a



Chinese Academy of Medical Science and Peking Union Medical College

Curated by ChEMBL


Assay Description
Binding affinity to MDM2 (1 to 118) (unknown origin) after 30 mins by fluorescence polarization assay


Eur J Med Chem 81: 277-88 (2014)


Article DOI: 10.1016/j.ejmech.2014.05.027
BindingDB Entry DOI: 10.7270/Q2736SGW
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM50016480
PNG
(CHEMBL3265104)
Show SMILES COc1ccc(\C=C2\C(=O)Nc3ccc(F)cc23)c(c1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C22H15ClFNO2/c1-27-17-8-4-14(18(12-17)13-2-5-15(23)6-3-13)10-20-19-11-16(24)7-9-21(19)25-22(20)26/h2-12H,1H3,(H,25,26)/b20-10+
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100n/an/an/an/an/an/an/an/a



Chinese Academy of Medical Science and Peking Union Medical College

Curated by ChEMBL


Assay Description
Binding affinity to MDM2 (1 to 118) (unknown origin) after 30 mins by fluorescence polarization assay


Eur J Med Chem 81: 277-88 (2014)


Article DOI: 10.1016/j.ejmech.2014.05.027
BindingDB Entry DOI: 10.7270/Q2736SGW
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM50229787
PNG
((4S,5R)-Nutlin-3 | (rac)-(4,5-bis(4-chlorophenyl)-...)
Show SMILES COc1ccc(C2=N[C@H]([C@H](N2C(=O)N2CCNC(=O)C2)c2ccc(Cl)cc2)c2ccc(Cl)cc2)c(OC(C)C)c1
Show InChI InChI=1S/C30H30Cl2N4O4/c1-18(2)40-25-16-23(39-3)12-13-24(25)29-34-27(19-4-8-21(31)9-5-19)28(20-6-10-22(32)11-7-20)36(29)30(38)35-15-14-33-26(37)17-35/h4-13,16,18,27-28H,14-15,17H2,1-3H3,(H,33,37)/t27-,28+/m0/s1
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110n/an/an/an/an/an/an/an/a



Chinese Academy of Medical Science and Peking Union Medical College

Curated by ChEMBL


Assay Description
Binding affinity to MDM2 (1 to 118) (unknown origin) after 30 mins by fluorescence polarization assay


Eur J Med Chem 81: 277-88 (2014)


Article DOI: 10.1016/j.ejmech.2014.05.027
BindingDB Entry DOI: 10.7270/Q2736SGW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM50016476
PNG
(CHEMBL3265101)
Show SMILES COc1ccc(\C=C2\C(=O)Nc3cc(F)ccc23)c(c1)-c1ccc(cc1)C#N
Show InChI InChI=1S/C23H15FN2O2/c1-28-18-8-6-16(20(12-18)15-4-2-14(13-25)3-5-15)10-21-19-9-7-17(24)11-22(19)26-23(21)27/h2-12H,1H3,(H,26,27)/b21-10+
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140n/an/an/an/an/an/an/an/a



Chinese Academy of Medical Science and Peking Union Medical College

Curated by ChEMBL


Assay Description
Binding affinity to MDM2 (1 to 118) (unknown origin) after 30 mins by fluorescence polarization assay


Eur J Med Chem 81: 277-88 (2014)


Article DOI: 10.1016/j.ejmech.2014.05.027
BindingDB Entry DOI: 10.7270/Q2736SGW
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM50016478
PNG
(CHEMBL3265103)
Show SMILES COc1ccc(\C=C2\C(=O)Nc3ccc(Cl)cc23)c(c1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C22H15Cl2NO2/c1-27-17-8-4-14(18(12-17)13-2-5-15(23)6-3-13)10-20-19-11-16(24)7-9-21(19)25-22(20)26/h2-12H,1H3,(H,25,26)/b20-10+
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140n/an/an/an/an/an/an/an/a



Chinese Academy of Medical Science and Peking Union Medical College

Curated by ChEMBL


Assay Description
Binding affinity to MDM2 (1 to 118) (unknown origin) after 30 mins by fluorescence polarization assay


Eur J Med Chem 81: 277-88 (2014)


Article DOI: 10.1016/j.ejmech.2014.05.027
BindingDB Entry DOI: 10.7270/Q2736SGW
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM50016470
PNG
(CHEMBL3265094)
Show SMILES COc1ccc(\C=C2\C(=O)Nc3ccc(Cl)cc23)c(OC)c1
Show InChI InChI=1S/C17H14ClNO3/c1-21-12-5-3-10(16(9-12)22-2)7-14-13-8-11(18)4-6-15(13)19-17(14)20/h3-9H,1-2H3,(H,19,20)/b14-7+
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140n/an/an/an/an/an/an/an/a



Chinese Academy of Medical Science and Peking Union Medical College

Curated by ChEMBL


Assay Description
Binding affinity to MDM2 (1 to 118) (unknown origin) after 30 mins by fluorescence polarization assay


Eur J Med Chem 81: 277-88 (2014)


Article DOI: 10.1016/j.ejmech.2014.05.027
BindingDB Entry DOI: 10.7270/Q2736SGW
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM50016475
PNG
(CHEMBL3265100)
Show SMILES COc1ccc(\C=C2\C(=O)Nc3ccc(Cl)cc23)c(c1)-c1ccc(cc1)C#N
Show InChI InChI=1S/C23H15ClN2O2/c1-28-18-8-6-16(19(12-18)15-4-2-14(13-25)3-5-15)10-21-20-11-17(24)7-9-22(20)26-23(21)27/h2-12H,1H3,(H,26,27)/b21-10+
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150n/an/an/an/an/an/an/an/a



Chinese Academy of Medical Science and Peking Union Medical College

Curated by ChEMBL


Assay Description
Binding affinity to MDM2 (1 to 118) (unknown origin) after 30 mins by fluorescence polarization assay


Eur J Med Chem 81: 277-88 (2014)


Article DOI: 10.1016/j.ejmech.2014.05.027
BindingDB Entry DOI: 10.7270/Q2736SGW
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM50016477
PNG
(CHEMBL3265102)
Show SMILES COc1cccc(\C=C2\C(=O)Nc3cc(Cl)ccc23)c1-c1ccc(cc1)C#N
Show InChI InChI=1S/C23H15ClN2O2/c1-28-21-4-2-3-16(22(21)15-7-5-14(13-25)6-8-15)11-19-18-10-9-17(24)12-20(18)26-23(19)27/h2-12H,1H3,(H,26,27)/b19-11+
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190n/an/an/an/an/an/an/an/a



Chinese Academy of Medical Science and Peking Union Medical College

Curated by ChEMBL


Assay Description
Binding affinity to MDM2 (1 to 118) (unknown origin) after 30 mins by fluorescence polarization assay


Eur J Med Chem 81: 277-88 (2014)


Article DOI: 10.1016/j.ejmech.2014.05.027
BindingDB Entry DOI: 10.7270/Q2736SGW
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM50016474
PNG
(CHEMBL3265099)
Show SMILES CC(C)Oc1ccc(\C=C2\C(=O)Nc3cc(Cl)ccc23)c(OC(C)C)c1
Show InChI InChI=1S/C21H22ClNO3/c1-12(2)25-16-7-5-14(20(11-16)26-13(3)4)9-18-17-8-6-15(22)10-19(17)23-21(18)24/h5-13H,1-4H3,(H,23,24)/b18-9+
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200n/an/an/an/an/an/an/an/a



Chinese Academy of Medical Science and Peking Union Medical College

Curated by ChEMBL


Assay Description
Binding affinity to MDM2 (1 to 118) (unknown origin) after 30 mins by fluorescence polarization assay


Eur J Med Chem 81: 277-88 (2014)


Article DOI: 10.1016/j.ejmech.2014.05.027
BindingDB Entry DOI: 10.7270/Q2736SGW
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM50016468
PNG
(CHEMBL3265096)
Show SMILES CCCOc1ccc(\C=C2\C(=O)Nc3ccccc23)c(OCCC)c1
Show InChI InChI=1S/C21H23NO3/c1-3-11-24-16-10-9-15(20(14-16)25-12-4-2)13-18-17-7-5-6-8-19(17)22-21(18)23/h5-10,13-14H,3-4,11-12H2,1-2H3,(H,22,23)/b18-13+
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230n/an/an/an/an/an/an/an/a



Chinese Academy of Medical Science and Peking Union Medical College

Curated by ChEMBL


Assay Description
Binding affinity to MDM2 (1 to 118) (unknown origin) after 30 mins by fluorescence polarization assay


Eur J Med Chem 81: 277-88 (2014)


Article DOI: 10.1016/j.ejmech.2014.05.027
BindingDB Entry DOI: 10.7270/Q2736SGW
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM50016481
PNG
(CHEMBL3259872)
Show SMILES COc1ccc(\C=C2\C(=O)Nc3ccc(Cl)cc23)c(Br)c1
Show InChI InChI=1S/C16H11BrClNO2/c1-21-11-4-2-9(14(17)8-11)6-13-12-7-10(18)3-5-15(12)19-16(13)20/h2-8H,1H3,(H,19,20)/b13-6+
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230n/an/an/an/an/an/an/an/a



Chinese Academy of Medical Science and Peking Union Medical College

Curated by ChEMBL


Assay Description
Binding affinity to MDM2 (1 to 118) (unknown origin) after 30 mins by fluorescence polarization assay


Eur J Med Chem 81: 277-88 (2014)


Article DOI: 10.1016/j.ejmech.2014.05.027
BindingDB Entry DOI: 10.7270/Q2736SGW
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM50016468
PNG
(CHEMBL3265096)
Show SMILES CCCOc1ccc(\C=C2\C(=O)Nc3ccccc23)c(OCCC)c1
Show InChI InChI=1S/C21H23NO3/c1-3-11-24-16-10-9-15(20(14-16)25-12-4-2)13-18-17-7-5-6-8-19(17)22-21(18)23/h5-10,13-14H,3-4,11-12H2,1-2H3,(H,22,23)/b18-13+
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230n/an/an/an/an/an/an/an/a



Chinese Academy of Medical Science and Peking Union Medical College

Curated by ChEMBL


Assay Description
Binding affinity to MDM2 in human MCF7 cells assessed as inhibition of MDM2-p53 interaction


Eur J Med Chem 81: 277-88 (2014)


Article DOI: 10.1016/j.ejmech.2014.05.027
BindingDB Entry DOI: 10.7270/Q2736SGW
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM50016473
PNG
(CHEMBL3265098)
Show SMILES CC(C)Oc1ccc(\C=C2\C(=O)Nc3ccc(Cl)cc23)c(OC(C)C)c1
Show InChI InChI=1S/C21H22ClNO3/c1-12(2)25-16-7-5-14(20(11-16)26-13(3)4)9-18-17-10-15(22)6-8-19(17)23-21(18)24/h5-13H,1-4H3,(H,23,24)/b18-9+
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240n/an/an/an/an/an/an/an/a



Chinese Academy of Medical Science and Peking Union Medical College

Curated by ChEMBL


Assay Description
Binding affinity to MDM2 (1 to 118) (unknown origin) after 30 mins by fluorescence polarization assay


Eur J Med Chem 81: 277-88 (2014)


Article DOI: 10.1016/j.ejmech.2014.05.027
BindingDB Entry DOI: 10.7270/Q2736SGW
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM50016472
PNG
(CHEMBL3265097)
Show SMILES CCCOc1ccc(\C=C2\C(=O)Nc3ccc(Cl)cc23)c(OCCC)c1
Show InChI InChI=1S/C21H22ClNO3/c1-3-9-25-16-7-5-14(20(13-16)26-10-4-2)11-18-17-12-15(22)6-8-19(17)23-21(18)24/h5-8,11-13H,3-4,9-10H2,1-2H3,(H,23,24)/b18-11+
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280n/an/an/an/an/an/an/an/a



Chinese Academy of Medical Science and Peking Union Medical College

Curated by ChEMBL


Assay Description
Binding affinity to MDM2 (1 to 118) (unknown origin) after 30 mins by fluorescence polarization assay


Eur J Med Chem 81: 277-88 (2014)


Article DOI: 10.1016/j.ejmech.2014.05.027
BindingDB Entry DOI: 10.7270/Q2736SGW
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM50016471
PNG
(CHEMBL3265095)
Show SMILES COc1ccc(\C=C2\C(=O)Nc3cc(F)ccc23)c(OC)c1
Show InChI InChI=1S/C17H14FNO3/c1-21-12-5-3-10(16(9-12)22-2)7-14-13-6-4-11(18)8-15(13)19-17(14)20/h3-9H,1-2H3,(H,19,20)/b14-7+
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340n/an/an/an/an/an/an/an/a



Chinese Academy of Medical Science and Peking Union Medical College

Curated by ChEMBL


Assay Description
Binding affinity to MDM2 (1 to 118) (unknown origin) after 30 mins by fluorescence polarization assay


Eur J Med Chem 81: 277-88 (2014)


Article DOI: 10.1016/j.ejmech.2014.05.027
BindingDB Entry DOI: 10.7270/Q2736SGW
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM8125
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/s2
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n/an/a 0.0600n/an/an/an/an/an/a



Chinese Academy of Medical Science and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-GlnAsn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincuba...


Eur J Med Chem 137: 30-44 (2017)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50270566
PNG
(CHEMBL4129828)
Show SMILES COCCN(CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1)[C@H]1CCOC1
Show InChI InChI=1S/C30H45N3O7S/c1-23(2)19-33(41(36,37)27-12-10-26(39-4)11-13-27)20-29(34)28(18-24-8-6-5-7-9-24)31-30(35)21-32(15-17-38-3)25-14-16-40-22-25/h5-13,23,25,28-29,34H,14-22H2,1-4H3,(H,31,35)/t25-,28-,29+/m0/s1
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n/an/a 0.350n/an/an/an/an/an/a



Chinese Academy of Medical Science and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-GlnAsn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincuba...


Eur J Med Chem 137: 30-44 (2017)

More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50270661
PNG
(CHEMBL4129048)
Show SMILES COCCN(CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2OCOc2c1)[C@H]1CCOC1
Show InChI InChI=1S/C30H43N3O8S/c1-22(2)17-33(42(36,37)25-9-10-28-29(16-25)41-21-40-28)18-27(34)26(15-23-7-5-4-6-8-23)31-30(35)19-32(12-14-38-3)24-11-13-39-20-24/h4-10,16,22,24,26-27,34H,11-15,17-21H2,1-3H3,(H,31,35)/t24-,26-,27+/m0/s1
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n/an/a 0.770n/an/an/an/an/an/a



Chinese Academy of Medical Science and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-GlnAsn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincuba...


Eur J Med Chem 137: 30-44 (2017)

More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50270593
PNG
(CHEMBL4126405)
Show SMILES COCCN(CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1)[C@H]1CCOC1
Show InChI InChI=1S/C29H44N4O6S/c1-22(2)18-33(40(36,37)26-11-9-24(30)10-12-26)19-28(34)27(17-23-7-5-4-6-8-23)31-29(35)20-32(14-16-38-3)25-13-15-39-21-25/h4-12,22,25,27-28,34H,13-21,30H2,1-3H3,(H,31,35)/t25-,27-,28+/m0/s1
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n/an/a 0.880n/an/an/an/an/an/a



Chinese Academy of Medical Science and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-GlnAsn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincuba...


Eur J Med Chem 137: 30-44 (2017)

More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50270568
PNG
(CHEMBL4127184)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CN[C@H]1CCOC1)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C27H37N3O7S/c1-19(2)15-30(38(33,34)22-8-9-25-26(13-22)37-18-36-25)16-24(31)23(12-20-6-4-3-5-7-20)29-27(32)14-28-21-10-11-35-17-21/h3-9,13,19,21,23-24,28,31H,10-12,14-18H2,1-2H3,(H,29,32)/t21-,23-,24+/m0/s1
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n/an/a 1.70n/an/an/an/an/an/a



Chinese Academy of Medical Science and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-GlnAsn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincuba...


Eur J Med Chem 137: 30-44 (2017)

More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50270586
PNG
(CHEMBL4129203)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CN[C@H]1CCOC1
Show InChI InChI=1S/C27H39N3O6S/c1-20(2)17-30(37(33,34)24-11-9-23(35-3)10-12-24)18-26(31)25(15-21-7-5-4-6-8-21)29-27(32)16-28-22-13-14-36-19-22/h4-12,20,22,25-26,28,31H,13-19H2,1-3H3,(H,29,32)/t22-,25-,26+/m0/s1
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n/an/a 2.20n/an/an/an/an/an/a



Chinese Academy of Medical Science and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-GlnAsn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincuba...


Eur J Med Chem 137: 30-44 (2017)

More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50270597
PNG
(CHEMBL4129649)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CN[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C26H38N4O5S/c1-19(2)16-30(36(33,34)23-10-8-21(27)9-11-23)17-25(31)24(14-20-6-4-3-5-7-20)29-26(32)15-28-22-12-13-35-18-22/h3-11,19,22,24-25,28,31H,12-18,27H2,1-2H3,(H,29,32)/t22-,24-,25+/m0/s1
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n/an/a 4.10n/an/an/an/an/an/a



Chinese Academy of Medical Science and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-GlnAsn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincuba...


Eur J Med Chem 137: 30-44 (2017)

More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50270590
PNG
(CHEMBL4125989)
Show SMILES COCCN(CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(CO)cc1)[C@H]1CCOC1
Show InChI InChI=1S/C30H45N3O7S/c1-23(2)18-33(41(37,38)27-11-9-25(21-34)10-12-27)19-29(35)28(17-24-7-5-4-6-8-24)31-30(36)20-32(14-16-39-3)26-13-15-40-22-26/h4-12,23,26,28-29,34-35H,13-22H2,1-3H3,(H,31,36)/t26-,28-,29+/m0/s1
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n/an/a 4.30n/an/an/an/an/an/a



Chinese Academy of Medical Science and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-GlnAsn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincuba...


Eur J Med Chem 137: 30-44 (2017)

More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50270617
PNG
(CHEMBL4126326)
Show SMILES COCCN(CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2OCOc2c1)[C@@H]1CCOC1
Show InChI InChI=1S/C30H43N3O8S/c1-22(2)17-33(42(36,37)25-9-10-28-29(16-25)41-21-40-28)18-27(34)26(15-23-7-5-4-6-8-23)31-30(35)19-32(12-14-38-3)24-11-13-39-20-24/h4-10,16,22,24,26-27,34H,11-15,17-21H2,1-3H3,(H,31,35)/t24-,26+,27-/m1/s1
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n/an/a 6n/an/an/an/an/an/a



Chinese Academy of Medical Science and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-GlnAsn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincuba...


Eur J Med Chem 137: 30-44 (2017)

More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50270514
PNG
(CHEMBL4127669)
Show SMILES COCCN(CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1)[C@@H]1CCOC1
Show InChI InChI=1S/C30H45N3O7S/c1-23(2)19-33(41(36,37)27-12-10-26(39-4)11-13-27)20-29(34)28(18-24-8-6-5-7-9-24)31-30(35)21-32(15-17-38-3)25-14-16-40-22-25/h5-13,23,25,28-29,34H,14-22H2,1-4H3,(H,31,35)/t25-,28+,29-/m1/s1
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n/an/a 6.90n/an/an/an/an/an/a



Chinese Academy of Medical Science and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-GlnAsn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincuba...


Eur J Med Chem 137: 30-44 (2017)

More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50270565
PNG
(CHEMBL4127065)
Show SMILES COc1ccc(cc1OC)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CN(CC(N)=O)[C@H]1CCOC1
Show InChI InChI=1S/C30H44N4O8S/c1-21(2)16-34(43(38,39)24-10-11-27(40-3)28(15-24)41-4)17-26(35)25(14-22-8-6-5-7-9-22)32-30(37)19-33(18-29(31)36)23-12-13-42-20-23/h5-11,15,21,23,25-26,35H,12-14,16-20H2,1-4H3,(H2,31,36)(H,32,37)/t23-,25-,26+/m0/s1
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n/an/a 9.90n/an/an/an/an/an/a



Chinese Academy of Medical Science and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-GlnAsn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincuba...


Eur J Med Chem 137: 30-44 (2017)

More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50270618
PNG
(CHEMBL4127040)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CN[C@H]1CCOC1)S(=O)(=O)c1ccc(CO)cc1
Show InChI InChI=1S/C27H39N3O6S/c1-20(2)16-30(37(34,35)24-10-8-22(18-31)9-11-24)17-26(32)25(14-21-6-4-3-5-7-21)29-27(33)15-28-23-12-13-36-19-23/h3-11,20,23,25-26,28,31-32H,12-19H2,1-2H3,(H,29,33)/t23-,25-,26+/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Chinese Academy of Medical Science and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-GlnAsn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincuba...


Eur J Med Chem 137: 30-44 (2017)

More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50270569
PNG
(CHEMBL4128874)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CN([C@H]1CCOC1)S(C)(=O)=O
Show InChI InChI=1S/C28H41N3O8S2/c1-21(2)17-30(41(36,37)25-12-10-24(38-3)11-13-25)18-27(32)26(16-22-8-6-5-7-9-22)29-28(33)19-31(40(4,34)35)23-14-15-39-20-23/h5-13,21,23,26-27,32H,14-20H2,1-4H3,(H,29,33)/t23-,26-,27+/m0/s1
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n/an/a 13n/an/an/an/an/an/a



Chinese Academy of Medical Science and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-GlnAsn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincuba...


Eur J Med Chem 137: 30-44 (2017)

More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50270517
PNG
(CHEMBL4127148)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CN[C@@H]1CCOC1
Show InChI InChI=1S/C27H39N3O6S/c1-20(2)17-30(37(33,34)24-11-9-23(35-3)10-12-24)18-26(31)25(15-21-7-5-4-6-8-21)29-27(32)16-28-22-13-14-36-19-22/h4-12,20,22,25-26,28,31H,13-19H2,1-3H3,(H,29,32)/t22-,25+,26-/m1/s1
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n/an/a 16n/an/an/an/an/an/a



Chinese Academy of Medical Science and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-GlnAsn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincuba...


Eur J Med Chem 137: 30-44 (2017)

More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50270608
PNG
(CHEMBL4129695)
Show SMILES COCCN(CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(cc1)[N+]([O-])=O)[C@H]1CCOC1
Show InChI InChI=1S/C29H42N4O8S/c1-22(2)18-32(42(38,39)26-11-9-24(10-12-26)33(36)37)19-28(34)27(17-23-7-5-4-6-8-23)30-29(35)20-31(14-16-40-3)25-13-15-41-21-25/h4-12,22,25,27-28,34H,13-21H2,1-3H3,(H,30,35)/t25-,27-,28+/m0/s1
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n/an/a 18n/an/an/an/an/an/a



Chinese Academy of Medical Science and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-GlnAsn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincuba...


Eur J Med Chem 137: 30-44 (2017)

More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50270651
PNG
(CHEMBL4129908)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CN(CC(N)=O)[C@H]1CCOC1)S(=O)(=O)c1ccc(CO)cc1
Show InChI InChI=1S/C29H42N4O7S/c1-21(2)15-33(41(38,39)25-10-8-23(19-34)9-11-25)16-27(35)26(14-22-6-4-3-5-7-22)31-29(37)18-32(17-28(30)36)24-12-13-40-20-24/h3-11,21,24,26-27,34-35H,12-20H2,1-2H3,(H2,30,36)(H,31,37)/t24-,26-,27+/m0/s1
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n/an/a 19n/an/an/an/an/an/a



Chinese Academy of Medical Science and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-GlnAsn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincuba...


Eur J Med Chem 137: 30-44 (2017)

More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50270567
PNG
(CHEMBL4129256)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CN(CC(N)=O)[C@H]1CCOC1
Show InChI InChI=1S/C29H42N4O7S/c1-21(2)16-33(41(37,38)25-11-9-24(39-3)10-12-25)17-27(34)26(15-22-7-5-4-6-8-22)31-29(36)19-32(18-28(30)35)23-13-14-40-20-23/h4-12,21,23,26-27,34H,13-20H2,1-3H3,(H2,30,35)(H,31,36)/t23-,26-,27+/m0/s1
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n/an/a 20n/an/an/an/an/an/a



Chinese Academy of Medical Science and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-GlnAsn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincuba...


Eur J Med Chem 137: 30-44 (2017)

More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50270619
PNG
(CHEMBL4129621)
Show SMILES COCCN(CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1)[C@@H]1CCOC1
Show InChI InChI=1S/C29H44N4O6S/c1-22(2)18-33(40(36,37)26-11-9-24(30)10-12-26)19-28(34)27(17-23-7-5-4-6-8-23)31-29(35)20-32(14-16-38-3)25-13-15-39-21-25/h4-12,22,25,27-28,34H,13-21,30H2,1-3H3,(H,31,35)/t25-,27+,28-/m1/s1
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n/an/a 23n/an/an/an/an/an/a



Chinese Academy of Medical Science and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-GlnAsn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincuba...


Eur J Med Chem 137: 30-44 (2017)

More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50270570
PNG
(CHEMBL4128389)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CN([C@H]1CCOC1)S(C)(=O)=O)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C28H39N3O9S2/c1-20(2)15-30(42(36,37)23-9-10-26-27(14-23)40-19-39-26)16-25(32)24(13-21-7-5-4-6-8-21)29-28(33)17-31(41(3,34)35)22-11-12-38-18-22/h4-10,14,20,22,24-25,32H,11-13,15-19H2,1-3H3,(H,29,33)/t22-,24-,25+/m0/s1
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n/an/a 23n/an/an/an/an/an/a



Chinese Academy of Medical Science and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-GlnAsn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincuba...


Eur J Med Chem 137: 30-44 (2017)

More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50270665
PNG
(CHEMBL4126853)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CN([C@H]1CCOC1)S(C)(=O)=O)S(=O)(=O)c1ccc(CO)cc1
Show InChI InChI=1S/C28H41N3O8S2/c1-21(2)16-30(41(37,38)25-11-9-23(19-32)10-12-25)17-27(33)26(15-22-7-5-4-6-8-22)29-28(34)18-31(40(3,35)36)24-13-14-39-20-24/h4-12,21,24,26-27,32-33H,13-20H2,1-3H3,(H,29,34)/t24-,26-,27+/m0/s1
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n/an/a 23n/an/an/an/an/an/a



Chinese Academy of Medical Science and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-GlnAsn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincuba...


Eur J Med Chem 137: 30-44 (2017)

More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50270513
PNG
(CHEMBL4128467)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CN(CC(=O)N1CCOCC1)[C@H]1CCOC1)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C33H46N4O9S/c1-24(2)18-37(47(41,42)27-8-9-30-31(17-27)46-23-45-30)19-29(38)28(16-25-6-4-3-5-7-25)34-32(39)20-36(26-10-13-44-22-26)21-33(40)35-11-14-43-15-12-35/h3-9,17,24,26,28-29,38H,10-16,18-23H2,1-2H3,(H,34,39)/t26-,28-,29+/m0/s1
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n/an/a 27n/an/an/an/an/an/a



Chinese Academy of Medical Science and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-GlnAsn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincuba...


Eur J Med Chem 137: 30-44 (2017)

More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50270515
PNG
(CHEMBL4125689)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CN(CC(=O)N(C)C)[C@H]1CCOC1
Show InChI InChI=1S/C31H46N4O7S/c1-23(2)18-35(43(39,40)27-13-11-26(41-5)12-14-27)19-29(36)28(17-24-9-7-6-8-10-24)32-30(37)20-34(21-31(38)33(3)4)25-15-16-42-22-25/h6-14,23,25,28-29,36H,15-22H2,1-5H3,(H,32,37)/t25-,28-,29+/m0/s1
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n/an/a 29n/an/an/an/an/an/a



Chinese Academy of Medical Science and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-GlnAsn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincuba...


Eur J Med Chem 137: 30-44 (2017)

More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50270572
PNG
(CHEMBL4125944)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CN(CC(N)=O)[C@H]1CCOC1)S(=O)(=O)c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C28H39N5O8S/c1-20(2)15-32(42(39,40)24-10-8-22(9-11-24)33(37)38)16-26(34)25(14-21-6-4-3-5-7-21)30-28(36)18-31(17-27(29)35)23-12-13-41-19-23/h3-11,20,23,25-26,34H,12-19H2,1-2H3,(H2,29,35)(H,30,36)/t23-,25-,26+/m0/s1
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n/an/a 34n/an/an/an/an/an/a



Chinese Academy of Medical Science and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-GlnAsn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincuba...


Eur J Med Chem 137: 30-44 (2017)

More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50270516
PNG
(CHEMBL4129389)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CN(CC(=O)N(C)C)[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C30H45N5O6S/c1-22(2)17-35(42(39,40)26-12-10-24(31)11-13-26)18-28(36)27(16-23-8-6-5-7-9-23)32-29(37)19-34(20-30(38)33(3)4)25-14-15-41-21-25/h5-13,22,25,27-28,36H,14-21,31H2,1-4H3,(H,32,37)/t25-,27-,28+/m0/s1
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n/an/a 38n/an/an/an/an/an/a



Chinese Academy of Medical Science and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-GlnAsn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincuba...


Eur J Med Chem 137: 30-44 (2017)

More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50270518
PNG
(CHEMBL4128036)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CN(CC(=O)N1CCOCC1)[C@H]1CCOC1
Show InChI InChI=1S/C33H48N4O8S/c1-25(2)20-37(46(41,42)29-11-9-28(43-3)10-12-29)21-31(38)30(19-26-7-5-4-6-8-26)34-32(39)22-36(27-13-16-45-24-27)23-33(40)35-14-17-44-18-15-35/h4-12,25,27,30-31,38H,13-24H2,1-3H3,(H,34,39)/t27-,30-,31+/m0/s1
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n/an/a 44n/an/an/an/an/an/a



Chinese Academy of Medical Science and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-GlnAsn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincuba...


Eur J Med Chem 137: 30-44 (2017)

More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50270557
PNG
(CHEMBL4128277)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CN[C@H]1CCOC1)S(=O)(=O)c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C26H36N4O7S/c1-19(2)16-29(38(35,36)23-10-8-22(9-11-23)30(33)34)17-25(31)24(14-20-6-4-3-5-7-20)28-26(32)15-27-21-12-13-37-18-21/h3-11,19,21,24-25,27,31H,12-18H2,1-2H3,(H,28,32)/t21-,24-,25+/m0/s1
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n/an/a 46n/an/an/an/an/an/a



Chinese Academy of Medical Science and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-GlnAsn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincuba...


Eur J Med Chem 137: 30-44 (2017)

More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50270652
PNG
(CHEMBL4128733)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CN[C@@H]1CCOC1)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C27H37N3O7S/c1-19(2)15-30(38(33,34)22-8-9-25-26(13-22)37-18-36-25)16-24(31)23(12-20-6-4-3-5-7-20)29-27(32)14-28-21-10-11-35-17-21/h3-9,13,19,21,23-24,28,31H,10-12,14-18H2,1-2H3,(H,29,32)/t21-,23+,24-/m1/s1
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n/an/a 53n/an/an/an/an/an/a



Chinese Academy of Medical Science and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-GlnAsn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincuba...


Eur J Med Chem 137: 30-44 (2017)

More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50270653
PNG
(CHEMBL4128538)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CN(CC(N)=O)[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C28H41N5O6S/c1-20(2)15-33(40(37,38)24-10-8-22(29)9-11-24)16-26(34)25(14-21-6-4-3-5-7-21)31-28(36)18-32(17-27(30)35)23-12-13-39-19-23/h3-11,20,23,25-26,34H,12-19,29H2,1-2H3,(H2,30,35)(H,31,36)/t23-,25-,26+/m0/s1
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n/an/a 57n/an/an/an/an/an/a



Chinese Academy of Medical Science and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-GlnAsn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincuba...


Eur J Med Chem 137: 30-44 (2017)

More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50270664
PNG
(CHEMBL4130138)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CN(CC(=O)N(C)C)[C@H]1CCOC1)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C31H44N4O8S/c1-22(2)16-35(44(39,40)25-10-11-28-29(15-25)43-21-42-28)17-27(36)26(14-23-8-6-5-7-9-23)32-30(37)18-34(19-31(38)33(3)4)24-12-13-41-20-24/h5-11,15,22,24,26-27,36H,12-14,16-21H2,1-4H3,(H,32,37)/t24-,26-,27+/m0/s1
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n/an/a 57n/an/an/an/an/an/a



Chinese Academy of Medical Science and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-GlnAsn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincuba...


Eur J Med Chem 137: 30-44 (2017)

More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50270659
PNG
(CHEMBL4128226)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CN([C@H]1CCOC1)S(C)(=O)=O)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C27H40N4O7S2/c1-20(2)16-30(40(36,37)24-11-9-22(28)10-12-24)17-26(32)25(15-21-7-5-4-6-8-21)29-27(33)18-31(39(3,34)35)23-13-14-38-19-23/h4-12,20,23,25-26,32H,13-19,28H2,1-3H3,(H,29,33)/t23-,25-,26+/m0/s1
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n/an/a 60n/an/an/an/an/an/a



Chinese Academy of Medical Science and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-GlnAsn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincuba...


Eur J Med Chem 137: 30-44 (2017)

More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50270584
PNG
(CHEMBL4129533)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CN(CC(=O)N(C)C)[C@H]1CCOC1)S(=O)(=O)c1ccc(CO)cc1
Show InChI InChI=1S/C31H46N4O7S/c1-23(2)17-35(43(40,41)27-12-10-25(21-36)11-13-27)18-29(37)28(16-24-8-6-5-7-9-24)32-30(38)19-34(20-31(39)33(3)4)26-14-15-42-22-26/h5-13,23,26,28-29,36-37H,14-22H2,1-4H3,(H,32,38)/t26-,28-,29+/m0/s1
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n/an/a 65n/an/an/an/an/an/a



Chinese Academy of Medical Science and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-GlnAsn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincuba...


Eur J Med Chem 137: 30-44 (2017)

More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50270595
PNG
(CHEMBL4127371)
Show SMILES COCCN(CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC(F)(F)F)cc1)[C@H]1CCOC1
Show InChI InChI=1S/C30H42F3N3O7S/c1-22(2)18-36(44(39,40)26-11-9-25(10-12-26)43-30(31,32)33)19-28(37)27(17-23-7-5-4-6-8-23)34-29(38)20-35(14-16-41-3)24-13-15-42-21-24/h4-12,22,24,27-28,37H,13-21H2,1-3H3,(H,34,38)/t24-,27-,28+/m0/s1
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n/an/a 68n/an/an/an/an/an/a



Chinese Academy of Medical Science and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-GlnAsn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincuba...


Eur J Med Chem 137: 30-44 (2017)

More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50270663
PNG
(CHEMBL4126657)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CN(CC(=O)N1CCOCC1)[C@H]1CCOC1)S(=O)(=O)c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C32H45N5O9S/c1-24(2)19-36(47(43,44)28-10-8-26(9-11-28)37(41)42)20-30(38)29(18-25-6-4-3-5-7-25)33-31(39)21-35(27-12-15-46-23-27)22-32(40)34-13-16-45-17-14-34/h3-11,24,27,29-30,38H,12-23H2,1-2H3,(H,33,39)/t27-,29-,30+/m0/s1
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n/an/a 98n/an/an/an/an/an/a



Chinese Academy of Medical Science and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-GlnAsn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincuba...


Eur J Med Chem 137: 30-44 (2017)

More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50270511
PNG
(CHEMBL4127630)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CN(CC(=O)N1CCOCC1)[C@H]1CCOC1)S(=O)(=O)c1ccc(CO)cc1
Show InChI InChI=1S/C33H48N4O8S/c1-25(2)19-37(46(42,43)29-10-8-27(23-38)9-11-29)20-31(39)30(18-26-6-4-3-5-7-26)34-32(40)21-36(28-12-15-45-24-28)22-33(41)35-13-16-44-17-14-35/h3-11,25,28,30-31,38-39H,12-24H2,1-2H3,(H,34,40)/t28-,30-,31+/m0/s1
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n/an/a 110n/an/an/an/an/an/a



Chinese Academy of Medical Science and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-GlnAsn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincuba...


Eur J Med Chem 137: 30-44 (2017)

More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50270571
PNG
(CHEMBL4128826)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CN[C@@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C26H38N4O5S/c1-19(2)16-30(36(33,34)23-10-8-21(27)9-11-23)17-25(31)24(14-20-6-4-3-5-7-20)29-26(32)15-28-22-12-13-35-18-22/h3-11,19,22,24-25,28,31H,12-18,27H2,1-2H3,(H,29,32)/t22-,24+,25-/m1/s1
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n/an/a 141n/an/an/an/an/an/a



Chinese Academy of Medical Science and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-GlnAsn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincuba...


Eur J Med Chem 137: 30-44 (2017)

More data for this
Ligand-Target Pair
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