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Compile Data Set for Download or QSAR

Found 19 hits Enz. Inhib. hit(s) with all data for entry = 50004638   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50485121
PNG
(CHEMBL2030954)
Show SMILES COC(=O)N[C@H](C(=O)NN(CC[C@]1(Cc2ccccc2)[C@H](O)CN([C@@H]2[C@H](O)Cc3ccccc23)C1=O)Cc1ccc(cc1)-c1ccncc1)C(C)(C)C
Show InChI InChI=1S/C42H49N5O6/c1-41(2,3)37(44-40(52)53-4)38(50)45-46(26-29-14-16-30(17-15-29)31-18-21-43-22-19-31)23-20-42(25-28-10-6-5-7-11-28)35(49)27-47(39(42)51)36-33-13-9-8-12-32(33)24-34(36)48/h5-19,21-22,34-37,48-49H,20,23-27H2,1-4H3,(H,44,52)(H,45,50)/t34-,35-,36+,37-,42+/m1/s1
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0.400n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli using DABCYL-Abu-Ser-Gln-ASN-Tyr-Pro-Ile-Val-Gln-EDANS as substrate preincubated for 20 min...


J Med Chem 55: 2724-36 (2012)


Article DOI: 10.1021/jm201620t
BindingDB Entry DOI: 10.7270/Q2C25086
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50485126
PNG
(CHEMBL2030953)
Show SMILES COC(=O)N[C@H](C(=O)NN(CC[C@]1(Cc2ccccc2)[C@@H](O)CN([C@@H]2[C@H](O)Cc3ccccc23)C1=O)Cc1ccc(cc1)-c1cccnc1)C(C)(C)C
Show InChI InChI=1S/C42H49N5O6/c1-41(2,3)37(44-40(52)53-4)38(50)45-46(26-29-16-18-30(19-17-29)32-14-10-21-43-25-32)22-20-42(24-28-11-6-5-7-12-28)35(49)27-47(39(42)51)36-33-15-9-8-13-31(33)23-34(36)48/h5-19,21,25,34-37,48-49H,20,22-24,26-27H2,1-4H3,(H,44,52)(H,45,50)/t34-,35+,36+,37-,42+/m1/s1
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0.700n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli using DABCYL-Abu-Ser-Gln-ASN-Tyr-Pro-Ile-Val-Gln-EDANS as substrate preincubated for 20 min...


J Med Chem 55: 2724-36 (2012)


Article DOI: 10.1021/jm201620t
BindingDB Entry DOI: 10.7270/Q2C25086
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50485130
PNG
(CHEMBL2031103)
Show SMILES COC(=O)N[C@H](C(=O)NN(CCC1(Cc2ccccc2)C(O)CN([C@@H]2[C@H](O)Cc3ccccc23)C1=O)Cc1ccc(cc1)-c1ccncc1)C(C)(C)C
Show InChI InChI=1S/C42H49N5O6/c1-41(2,3)37(44-40(52)53-4)38(50)45-46(26-29-14-16-30(17-15-29)31-18-21-43-22-19-31)23-20-42(25-28-10-6-5-7-11-28)35(49)27-47(39(42)51)36-33-13-9-8-12-32(33)24-34(36)48/h5-19,21-22,34-37,48-49H,20,23-27H2,1-4H3,(H,44,52)(H,45,50)/t34-,35?,36+,37-,42?/m1/s1
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0.800n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli using DABCYL-Abu-Ser-Gln-ASN-Tyr-Pro-Ile-Val-Gln-EDANS as substrate preincubated for 20 min...


J Med Chem 55: 2724-36 (2012)


Article DOI: 10.1021/jm201620t
BindingDB Entry DOI: 10.7270/Q2C25086
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50485120
PNG
(CHEMBL2030952)
Show SMILES COC(=O)N[C@H](C(=O)NN(CC[C@]1(Cc2ccccc2)[C@H](O)CN([C@@H]2[C@H](O)Cc3ccccc23)C1=O)Cc1ccc(cc1)-c1cccnc1)C(C)(C)C
Show InChI InChI=1S/C42H49N5O6/c1-41(2,3)37(44-40(52)53-4)38(50)45-46(26-29-16-18-30(19-17-29)32-14-10-21-43-25-32)22-20-42(24-28-11-6-5-7-12-28)35(49)27-47(39(42)51)36-33-15-9-8-13-31(33)23-34(36)48/h5-19,21,25,34-37,48-49H,20,22-24,26-27H2,1-4H3,(H,44,52)(H,45,50)/t34-,35-,36+,37-,42+/m1/s1
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0.800n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli using DABCYL-Abu-Ser-Gln-ASN-Tyr-Pro-Ile-Val-Gln-EDANS as substrate preincubated for 20 min...


J Med Chem 55: 2724-36 (2012)


Article DOI: 10.1021/jm201620t
BindingDB Entry DOI: 10.7270/Q2C25086
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50485118
PNG
(CHEMBL2030950)
Show SMILES COC(=O)N[C@H](C(=O)NN(CC[C@]1(Cc2ccccc2)[C@H](O)CN([C@@H]2[C@H](O)Cc3ccccc23)C1=O)Cc1ccc(cc1)-c1ccccn1)C(C)(C)C
Show InChI InChI=1S/C42H49N5O6/c1-41(2,3)37(44-40(52)53-4)38(50)45-46(26-29-17-19-30(20-18-29)33-16-10-11-22-43-33)23-21-42(25-28-12-6-5-7-13-28)35(49)27-47(39(42)51)36-32-15-9-8-14-31(32)24-34(36)48/h5-20,22,34-37,48-49H,21,23-27H2,1-4H3,(H,44,52)(H,45,50)/t34-,35-,36+,37-,42+/m1/s1
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1.70n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli using DABCYL-Abu-Ser-Gln-ASN-Tyr-Pro-Ile-Val-Gln-EDANS as substrate preincubated for 20 min...


J Med Chem 55: 2724-36 (2012)


Article DOI: 10.1021/jm201620t
BindingDB Entry DOI: 10.7270/Q2C25086
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50485122
PNG
(CHEMBL2030955)
Show SMILES COC(=O)N[C@H](C(=O)NN(CC[C@]1(Cc2ccccc2)[C@@H](O)CN([C@@H]2[C@H](O)Cc3ccccc23)C1=O)Cc1ccc(cc1)-c1ccncc1)C(C)(C)C
Show InChI InChI=1S/C42H49N5O6/c1-41(2,3)37(44-40(52)53-4)38(50)45-46(26-29-14-16-30(17-15-29)31-18-21-43-22-19-31)23-20-42(25-28-10-6-5-7-11-28)35(49)27-47(39(42)51)36-33-13-9-8-12-32(33)24-34(36)48/h5-19,21-22,34-37,48-49H,20,23-27H2,1-4H3,(H,44,52)(H,45,50)/t34-,35+,36+,37-,42+/m1/s1
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1.70n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli using DABCYL-Abu-Ser-Gln-ASN-Tyr-Pro-Ile-Val-Gln-EDANS as substrate preincubated for 20 min...


J Med Chem 55: 2724-36 (2012)


Article DOI: 10.1021/jm201620t
BindingDB Entry DOI: 10.7270/Q2C25086
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50485119
PNG
(CHEMBL2030951)
Show SMILES COC(=O)N[C@H](C(=O)NN(CC[C@]1(Cc2ccccc2)[C@@H](O)CN([C@@H]2[C@H](O)Cc3ccccc23)C1=O)Cc1ccc(cc1)-c1ccccn1)C(C)(C)C
Show InChI InChI=1S/C42H49N5O6/c1-41(2,3)37(44-40(52)53-4)38(50)45-46(26-29-17-19-30(20-18-29)33-16-10-11-22-43-33)23-21-42(25-28-12-6-5-7-13-28)35(49)27-47(39(42)51)36-32-15-9-8-14-31(32)24-34(36)48/h5-20,22,34-37,48-49H,21,23-27H2,1-4H3,(H,44,52)(H,45,50)/t34-,35+,36+,37-,42+/m1/s1
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2n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli using DABCYL-Abu-Ser-Gln-ASN-Tyr-Pro-Ile-Val-Gln-EDANS as substrate preincubated for 20 min...


J Med Chem 55: 2724-36 (2012)


Article DOI: 10.1021/jm201620t
BindingDB Entry DOI: 10.7270/Q2C25086
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50485116
PNG
(CHEMBL2030946)
Show SMILES COC(=O)N[C@H](C(=O)NN(CC[C@]1(Cc2ccccc2)[C@H](O)CN([C@@H]2[C@H](O)Cc3ccccc23)C1=O)Cc1ccc(Br)cc1)C(C)(C)C
Show InChI InChI=1S/C37H45BrN4O6/c1-36(2,3)32(39-35(47)48-4)33(45)40-41(22-25-14-16-27(38)17-15-25)19-18-37(21-24-10-6-5-7-11-24)30(44)23-42(34(37)46)31-28-13-9-8-12-26(28)20-29(31)43/h5-17,29-32,43-44H,18-23H2,1-4H3,(H,39,47)(H,40,45)/t29-,30-,31+,32-,37+/m1/s1
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2.10n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli using DABCYL-Abu-Ser-Gln-ASN-Tyr-Pro-Ile-Val-Gln-EDANS as substrate preincubated for 20 min...


J Med Chem 55: 2724-36 (2012)


Article DOI: 10.1021/jm201620t
BindingDB Entry DOI: 10.7270/Q2C25086
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM13934
PNG
(Atazanavir | BMS 232632 | CGP 73547 | CHEMBL1163 |...)
Show SMILES COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(cc1)-c1ccccn1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C
Show InChI InChI=1S/C38H52N6O7/c1-37(2,3)31(41-35(48)50-7)33(46)40-29(22-25-14-10-9-11-15-25)30(45)24-44(43-34(47)32(38(4,5)6)42-36(49)51-8)23-26-17-19-27(20-18-26)28-16-12-13-21-39-28/h9-21,29-32,45H,22-24H2,1-8H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47)/t29-,30-,31+,32+/m0/s1
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2.70n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli using DABCYL-Abu-Ser-Gln-ASN-Tyr-Pro-Ile-Val-Gln-EDANS as substrate preincubated for 20 min...


J Med Chem 55: 2724-36 (2012)


Article DOI: 10.1021/jm201620t
BindingDB Entry DOI: 10.7270/Q2C25086
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50485131
PNG
(CHEMBL2031101)
Show SMILES COC(=O)N[C@H](C(=O)NN(CCC[C@]1(Cc2ccccc2)[C@H](O)CN([C@@H]2[C@H](O)Cc3ccccc23)C1=O)Cc1ccc(cc1)-c1ccncc1)C(C)(C)C
Show InChI InChI=1S/C43H51N5O6/c1-42(2,3)38(45-41(53)54-4)39(51)46-47(27-30-15-17-31(18-16-30)32-19-22-44-23-20-32)24-10-21-43(26-29-11-6-5-7-12-29)36(50)28-48(40(43)52)37-34-14-9-8-13-33(34)25-35(37)49/h5-9,11-20,22-23,35-38,49-50H,10,21,24-28H2,1-4H3,(H,45,53)(H,46,51)/t35-,36-,37+,38-,43+/m1/s1
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4.20n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli using DABCYL-Abu-Ser-Gln-ASN-Tyr-Pro-Ile-Val-Gln-EDANS as substrate preincubated for 20 min...


J Med Chem 55: 2724-36 (2012)


Article DOI: 10.1021/jm201620t
BindingDB Entry DOI: 10.7270/Q2C25086
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50485124
PNG
(CHEMBL2031100)
Show SMILES COC(=O)N[C@H](C(=O)NN(CCC[C@]1(Cc2ccccc2)[C@H](O)CN([C@@H]2[C@H](O)Cc3ccccc23)C1=O)Cc1ccc(cc1)-c1cccnc1)C(C)(C)C
Show InChI InChI=1S/C43H51N5O6/c1-42(2,3)38(45-41(53)54-4)39(51)46-47(27-30-17-19-31(20-18-30)33-15-10-22-44-26-33)23-11-21-43(25-29-12-6-5-7-13-29)36(50)28-48(40(43)52)37-34-16-9-8-14-32(34)24-35(37)49/h5-10,12-20,22,26,35-38,49-50H,11,21,23-25,27-28H2,1-4H3,(H,45,53)(H,46,51)/t35-,36-,37+,38-,43+/m1/s1
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5.30n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli using DABCYL-Abu-Ser-Gln-ASN-Tyr-Pro-Ile-Val-Gln-EDANS as substrate preincubated for 20 min...


J Med Chem 55: 2724-36 (2012)


Article DOI: 10.1021/jm201620t
BindingDB Entry DOI: 10.7270/Q2C25086
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50485114
PNG
(CHEMBL2031102)
Show SMILES COC(=O)N[C@H](C(=O)NN(CCC[C@]1(Cc2ccccc2)[C@H](O)CN([C@@H]2[C@H](O)Cc3ccccc23)C1=O)Cc1ccc(cc1)-c1ccccn1)C(C)(C)C
Show InChI InChI=1S/C43H51N5O6/c1-42(2,3)38(45-41(53)54-4)39(51)46-47(27-30-18-20-31(21-19-30)34-17-10-11-23-44-34)24-12-22-43(26-29-13-6-5-7-14-29)36(50)28-48(40(43)52)37-33-16-9-8-15-32(33)25-35(37)49/h5-11,13-21,23,35-38,49-50H,12,22,24-28H2,1-4H3,(H,45,53)(H,46,51)/t35-,36-,37+,38-,43+/m1/s1
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6.30n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli using DABCYL-Abu-Ser-Gln-ASN-Tyr-Pro-Ile-Val-Gln-EDANS as substrate preincubated for 20 min...


J Med Chem 55: 2724-36 (2012)


Article DOI: 10.1021/jm201620t
BindingDB Entry DOI: 10.7270/Q2C25086
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50485129
PNG
(CHEMBL2030949)
Show SMILES COC(=O)N[C@H](C(=O)NN(CC[C@]1(Cc2ccccc2)[C@@H](O)CN([C@@H]2[C@H](O)Cc3ccccc23)C1=O)Cc1ccc(Br)cc1)C(C)(C)C
Show InChI InChI=1S/C37H45BrN4O6/c1-36(2,3)32(39-35(47)48-4)33(45)40-41(22-25-14-16-27(38)17-15-25)19-18-37(21-24-10-6-5-7-11-24)30(44)23-42(34(37)46)31-28-13-9-8-12-26(28)20-29(31)43/h5-17,29-32,43-44H,18-23H2,1-4H3,(H,39,47)(H,40,45)/t29-,30+,31+,32-,37+/m1/s1
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6.40n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli using DABCYL-Abu-Ser-Gln-ASN-Tyr-Pro-Ile-Val-Gln-EDANS as substrate preincubated for 20 min...


J Med Chem 55: 2724-36 (2012)


Article DOI: 10.1021/jm201620t
BindingDB Entry DOI: 10.7270/Q2C25086
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50485123
PNG
(CHEMBL2031099)
Show SMILES COC(=O)N[C@H](C(=O)NN(CCC[C@]1(Cc2ccccc2)[C@H](O)CN([C@@H]2[C@H](O)Cc3ccccc23)C1=O)Cc1ccc(cc1)-c1ccccc1)C(C)(C)C
Show InChI InChI=1S/C44H52N4O6/c1-43(2,3)39(45-42(53)54-4)40(51)46-47(28-31-20-22-33(23-21-31)32-16-9-6-10-17-32)25-13-24-44(27-30-14-7-5-8-15-30)37(50)29-48(41(44)52)38-35-19-12-11-18-34(35)26-36(38)49/h5-12,14-23,36-39,49-50H,13,24-29H2,1-4H3,(H,45,53)(H,46,51)/t36-,37-,38+,39-,44+/m1/s1
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12n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli using DABCYL-Abu-Ser-Gln-ASN-Tyr-Pro-Ile-Val-Gln-EDANS as substrate preincubated for 20 min...


J Med Chem 55: 2724-36 (2012)


Article DOI: 10.1021/jm201620t
BindingDB Entry DOI: 10.7270/Q2C25086
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50485128
PNG
(CHEMBL2030956)
Show SMILES COC(=O)N[C@H](C(=O)NN(CCC[C@]1(Cc2ccccc2)[C@H](O)CN([C@@H]2[C@H](O)Cc3ccccc23)C1=O)Cc1ccc(Br)cc1)C(C)(C)C
Show InChI InChI=1S/C38H47BrN4O6/c1-37(2,3)33(40-36(48)49-4)34(46)41-42(23-26-15-17-28(39)18-16-26)20-10-19-38(22-25-11-6-5-7-12-25)31(45)24-43(35(38)47)32-29-14-9-8-13-27(29)21-30(32)44/h5-9,11-18,30-33,44-45H,10,19-24H2,1-4H3,(H,40,48)(H,41,46)/t30-,31-,32+,33-,38+/m1/s1
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13n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli using DABCYL-Abu-Ser-Gln-ASN-Tyr-Pro-Ile-Val-Gln-EDANS as substrate preincubated for 20 min...


J Med Chem 55: 2724-36 (2012)


Article DOI: 10.1021/jm201620t
BindingDB Entry DOI: 10.7270/Q2C25086
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50485125
PNG
(CHEMBL2030944)
Show SMILES COC(=O)N[C@H](C(=O)NN(CC[C@]1(Cc2ccccc2)[C@@H](CN([C@@H]2[C@@H](Cc3ccccc23)O[Si](C)(C)C(C)(C)C)C1=O)O[Si](C)(C)C(C)(C)C)Cc1ccc(Br)cc1)C(C)(C)C
Show InChI InChI=1S/C49H73BrN4O6Si2/c1-46(2,3)42(51-45(57)58-10)43(55)52-53(32-35-24-26-37(50)27-25-35)29-28-49(31-34-20-16-15-17-21-34)40(60-62(13,14)48(7,8)9)33-54(44(49)56)41-38-23-19-18-22-36(38)30-39(41)59-61(11,12)47(4,5)6/h15-27,39-42H,28-33H2,1-14H3,(H,51,57)(H,52,55)/t39-,40-,41+,42-,49+/m1/s1
PDB

UniProtKB/TrEMBL

GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
760n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli using DABCYL-Abu-Ser-Gln-ASN-Tyr-Pro-Ile-Val-Gln-EDANS as substrate preincubated for 20 min...


J Med Chem 55: 2724-36 (2012)


Article DOI: 10.1021/jm201620t
BindingDB Entry DOI: 10.7270/Q2C25086
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50485115
PNG
(CHEMBL2030945)
Show SMILES COC(=O)N[C@H](C(=O)NN(CC[C@]1(Cc2ccccc2)[C@H](CN([C@@H]2[C@@H](Cc3ccccc23)O[Si](C)(C)C(C)(C)C)C1=O)O[Si](C)(C)C(C)(C)C)Cc1ccc(Br)cc1)C(C)(C)C
Show InChI InChI=1S/C49H73BrN4O6Si2/c1-46(2,3)42(51-45(57)58-10)43(55)52-53(32-35-24-26-37(50)27-25-35)29-28-49(31-34-20-16-15-17-21-34)40(60-62(13,14)48(7,8)9)33-54(44(49)56)41-38-23-19-18-22-36(38)30-39(41)59-61(11,12)47(4,5)6/h15-27,39-42H,28-33H2,1-14H3,(H,51,57)(H,52,55)/t39-,40+,41+,42-,49+/m1/s1
PDB

UniProtKB/TrEMBL

GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
800n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli using DABCYL-Abu-Ser-Gln-ASN-Tyr-Pro-Ile-Val-Gln-EDANS as substrate preincubated for 20 min...


J Med Chem 55: 2724-36 (2012)


Article DOI: 10.1021/jm201620t
BindingDB Entry DOI: 10.7270/Q2C25086
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50485127
PNG
(CHEMBL2030948)
Show SMILES COC(=O)N[C@H](C(=O)NN(CC[C@@]1(Cc2ccccc2)[C@@H](O)CN([C@@H]2[C@H](O)Cc3ccccc23)C1=O)Cc1ccc(Br)cc1)C(C)(C)C
Show InChI InChI=1S/C37H45BrN4O6/c1-36(2,3)32(39-35(47)48-4)33(45)40-41(22-25-14-16-27(38)17-15-25)19-18-37(21-24-10-6-5-7-11-24)30(44)23-42(34(37)46)31-28-13-9-8-12-26(28)20-29(31)43/h5-17,29-32,43-44H,18-23H2,1-4H3,(H,39,47)(H,40,45)/t29-,30+,31+,32-,37-/m1/s1
PDB

UniProtKB/TrEMBL

GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
940n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli using DABCYL-Abu-Ser-Gln-ASN-Tyr-Pro-Ile-Val-Gln-EDANS as substrate preincubated for 20 min...


J Med Chem 55: 2724-36 (2012)


Article DOI: 10.1021/jm201620t
BindingDB Entry DOI: 10.7270/Q2C25086
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50485117
PNG
(CHEMBL2030947)
Show SMILES COC(=O)N[C@H](C(=O)NN(CC[C@@]1(Cc2ccccc2)[C@H](O)CN([C@@H]2[C@H](O)Cc3ccccc23)C1=O)Cc1ccc(Br)cc1)C(C)(C)C
Show InChI InChI=1S/C37H45BrN4O6/c1-36(2,3)32(39-35(47)48-4)33(45)40-41(22-25-14-16-27(38)17-15-25)19-18-37(21-24-10-6-5-7-11-24)30(44)23-42(34(37)46)31-28-13-9-8-12-26(28)20-29(31)43/h5-17,29-32,43-44H,18-23H2,1-4H3,(H,39,47)(H,40,45)/t29-,30-,31+,32-,37-/m1/s1
PDB

UniProtKB/TrEMBL

GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
1.20E+3n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli using DABCYL-Abu-Ser-Gln-ASN-Tyr-Pro-Ile-Val-Gln-EDANS as substrate preincubated for 20 min...


J Med Chem 55: 2724-36 (2012)


Article DOI: 10.1021/jm201620t
BindingDB Entry DOI: 10.7270/Q2C25086
More data for this
Ligand-Target Pair