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Compile Data Set for Download or QSAR

Found 180 hits with Last Name = 'wallberg' and Initial = 'h'   
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
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM12216
PNG
((2R,3R,4R,5R)-2,5-bis(benzyloxy)-3,4-dihydroxy-N-[...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)C(C)C |r|
Show InChI InChI=1S/C35H43N3O8/c1-21(2)27(33(42)36-3)37-34(43)31(45-19-22-12-6-4-7-13-22)29(40)30(41)32(46-20-23-14-8-5-9-15-23)35(44)38-28-25-17-11-10-16-24(25)18-26(28)39/h4-17,21,26-32,39-41H,18-20H2,1-3H3,(H,36,42)(H,37,43)(H,38,44)/t26-,27+,28+,29-,30-,31-,32-/m1/s1
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 0.200n/an/an/an/an/an/an/an/a



Stockholm University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant protease by fluorometric assay

Eur J Med Chem 45: 160-70 (2010)


Article DOI: 10.1016/j.ejmech.2009.09.038
BindingDB Entry DOI: 10.7270/Q2KD21QM
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM12216
PNG
((2R,3R,4R,5R)-2,5-bis(benzyloxy)-3,4-dihydroxy-N-[...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)C(C)C |r|
Show InChI InChI=1S/C35H43N3O8/c1-21(2)27(33(42)36-3)37-34(43)31(45-19-22-12-6-4-7-13-22)29(40)30(41)32(46-20-23-14-8-5-9-15-23)35(44)38-28-25-17-11-10-16-24(25)18-26(28)39/h4-17,21,26-32,39-41H,18-20H2,1-3H3,(H,36,42)(H,37,43)(H,38,44)/t26-,27+,28+,29-,30-,31-,32-/m1/s1
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 0.200n/an/an/an/an/an/an/an/a



Stockholm University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease

Eur J Med Chem 45: 160-70 (2010)


Article DOI: 10.1016/j.ejmech.2009.09.038
BindingDB Entry DOI: 10.7270/Q2KD21QM
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50213021
PNG
(CHEBI:63621 | Fortovase | Invirase | Ro-31-8959 | ...)
Show SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc3ccccc3n1)[C@@H](C2)C(=O)NC(C)(C)C |r|
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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 0.200n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli by fluorometric assay

J Med Chem 53: 607-15 (2010)


Article DOI: 10.1021/jm901165g
BindingDB Entry DOI: 10.7270/Q29Z97R7
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50067593
PNG
(CHEBI:44032 | Crixivan | Indinavir | L-735524 | MK...)
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 |r|
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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 0.300n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli by fluorometric assay

J Med Chem 53: 607-15 (2010)


Article DOI: 10.1021/jm901165g
BindingDB Entry DOI: 10.7270/Q29Z97R7
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
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 |r|
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))		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 |r|
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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 0.5n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli by fluorometric assay

J Med Chem 53: 607-15 (2010)


Article DOI: 10.1021/jm901165g
BindingDB Entry DOI: 10.7270/Q29Z97R7
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50067593
PNG
(CHEBI:44032 | Crixivan | Indinavir | L-735524 | MK...)
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 |r|
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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 0.520n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli

J Med Chem 51: 1053-7 (2008)


Article DOI: 10.1021/jm070680h
BindingDB Entry DOI: 10.7270/Q20Z7629
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50480920
PNG
(CHEMBL367384)
Show SMILES O[C@H]([C@@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)[C@@H](OCc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C38H40N2O8/c41-29-19-25-15-7-9-17-27(25)31(29)39-37(45)35(47-21-23-11-3-1-4-12-23)33(43)34(44)36(48-22-24-13-5-2-6-14-24)38(46)40-32-28-18-10-8-16-26(28)20-30(32)42/h1-18,29-36,41-44H,19-22H2,(H,39,45)(H,40,46)/t29-,30-,31+,32+,33-,34-,35-,36-/m1/s1
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 0.600n/an/an/an/an/an/an/an/a



Stockholm University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease

Eur J Med Chem 45: 160-70 (2010)


Article DOI: 10.1016/j.ejmech.2009.09.038
BindingDB Entry DOI: 10.7270/Q2KD21QM
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
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 |r|
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))		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 |r|
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))		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 |r|
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))		BDBM50088504
PNG
(A-84538 | ABBOTT-84538 | CHEBI:45409 | Norvir | Ri...)
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 |r|
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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 0.800n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli by fluorometric assay

J Med Chem 53: 607-15 (2010)


Article DOI: 10.1021/jm901165g
BindingDB Entry DOI: 10.7270/Q29Z97R7
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50480942
PNG
(CHEMBL583069)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@@](O)(CCN(Cc1cccnc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)Cc1ccccc1)C(C)(C)C |r|
Show InChI InChI=1S/C32H48N6O6/c1-30(2,3)24(26(39)33-7)35-28(41)32(43,19-22-13-10-9-11-14-22)16-18-38(21-23-15-12-17-34-20-23)37-27(40)25(31(4,5)6)36-29(42)44-8/h9-15,17,20,24-25,43H,16,18-19,21H2,1-8H3,(H,33,39)(H,35,41)(H,36,42)(H,37,40)/t24-,25-,32-/m1/s1
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 1n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli by fluorometric assay

J Med Chem 53: 607-15 (2010)


Article DOI: 10.1021/jm901165g
BindingDB Entry DOI: 10.7270/Q29Z97R7
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 [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/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+/m0/s1
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 1.10n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli by fluorometric assay

J Med Chem 53: 607-15 (2010)


Article DOI: 10.1021/jm901165g
BindingDB Entry DOI: 10.7270/Q29Z97R7
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50480946
PNG
(CHEMBL583568)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@@](O)(CCN(Cc1ccccn1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)Cc1ccccc1)C(C)(C)C |r|
Show InChI InChI=1S/C32H48N6O6/c1-30(2,3)24(26(39)33-7)35-28(41)32(43,20-22-14-10-9-11-15-22)17-19-38(21-23-16-12-13-18-34-23)37-27(40)25(31(4,5)6)36-29(42)44-8/h9-16,18,24-25,43H,17,19-21H2,1-8H3,(H,33,39)(H,35,41)(H,36,42)(H,37,40)/t24-,25-,32-/m1/s1
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 1.10n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli by fluorometric assay

J Med Chem 53: 607-15 (2010)


Article DOI: 10.1021/jm901165g
BindingDB Entry DOI: 10.7270/Q29Z97R7
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50480943
PNG
(CHEMBL583371)
Show SMILES COC(=O)N[C@H](C(=O)NN(CC[C@@](O)(Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)Cc1ccc(cc1)-c1cccnc1)C(C)(C)C |r|
Show InChI InChI=1S/C40H47N5O6/c1-39(2,3)35(43-38(49)51-4)36(47)44-45(26-28-16-18-29(19-17-28)31-14-10-21-41-25-31)22-20-40(50,24-27-11-6-5-7-12-27)37(48)42-34-32-15-9-8-13-30(32)23-33(34)46/h5-19,21,25,33-35,46,50H,20,22-24,26H2,1-4H3,(H,42,48)(H,43,49)(H,44,47)/t33-,34+,35-,40-/m1/s1
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 1.20n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli by fluorometric assay

J Med Chem 53: 607-15 (2010)


Article DOI: 10.1021/jm901165g
BindingDB Entry DOI: 10.7270/Q29Z97R7
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50180655
PNG
(A-157378-0 | A-157378.0 | ABT-378 | CHEBI:31781 | ...)
Show SMILES CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)COc1c(C)cccc1C)Cc1ccccc1
Show InChI InChI=1S/C37H48N4O5/c1-25(2)34(41-20-12-19-38-37(41)45)36(44)39-30(21-28-15-7-5-8-16-28)23-32(42)31(22-29-17-9-6-10-18-29)40-33(43)24-46-35-26(3)13-11-14-27(35)4/h5-11,13-18,25,30-32,34,42H,12,19-24H2,1-4H3,(H,38,45)(H,39,44)(H,40,43)/t30-,31-,32-,34-/m0/s1
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 1.40n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli by fluorometric assay

J Med Chem 53: 607-15 (2010)


Article DOI: 10.1021/jm901165g
BindingDB Entry DOI: 10.7270/Q29Z97R7
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50480933
PNG
(CHEMBL583370)
Show SMILES COC(=O)N[C@H](C(=O)NN(CC[C@@](O)(Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)Cc1ccc(cc1)-c1ccccn1)C(C)(C)C |r|
Show InChI InChI=1S/C40H47N5O6/c1-39(2,3)35(43-38(49)51-4)36(47)44-45(26-28-17-19-29(20-18-28)32-16-10-11-22-41-32)23-21-40(50,25-27-12-6-5-7-13-27)37(48)42-34-31-15-9-8-14-30(31)24-33(34)46/h5-20,22,33-35,46,50H,21,23-26H2,1-4H3,(H,42,48)(H,43,49)(H,44,47)/t33-,34+,35-,40-/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 by fluorometric assay

J Med Chem 53: 607-15 (2010)


Article DOI: 10.1021/jm901165g
BindingDB Entry DOI: 10.7270/Q29Z97R7
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50480949
PNG
(CHEMBL574755)
Show SMILES COC(=O)N[C@H](C(=O)NN(CC[C@@](O)(Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)Cc1ccc(cc1)-c1cnn(C)c1)C(C)(C)C |r|
Show InChI InChI=1S/C39H48N6O6/c1-38(2,3)34(42-37(49)51-5)35(47)43-45(24-27-15-17-28(18-16-27)30-23-40-44(4)25-30)20-19-39(50,22-26-11-7-6-8-12-26)36(48)41-33-31-14-10-9-13-29(31)21-32(33)46/h6-18,23,25,32-34,46,50H,19-22,24H2,1-5H3,(H,41,48)(H,42,49)(H,43,47)/t32-,33+,34-,39-/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 by fluorometric assay

J Med Chem 53: 607-15 (2010)


Article DOI: 10.1021/jm901165g
BindingDB Entry DOI: 10.7270/Q29Z97R7
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50480938
PNG
(CHEMBL574797)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@@](O)(CCN(Cc1ccc(Br)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)Cc1ccccc1)C(C)(C)C |r|
Show InChI InChI=1S/C33H48BrN5O6/c1-31(2,3)25(27(40)35-7)36-29(42)33(44,20-22-12-10-9-11-13-22)18-19-39(21-23-14-16-24(34)17-15-23)38-28(41)26(32(4,5)6)37-30(43)45-8/h9-17,25-26,44H,18-21H2,1-8H3,(H,35,40)(H,36,42)(H,37,43)(H,38,41)/t25-,26-,33-/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 by fluorometric assay

J Med Chem 53: 607-15 (2010)


Article DOI: 10.1021/jm901165g
BindingDB Entry DOI: 10.7270/Q29Z97R7
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 |r|
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 |r|
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))		BDBM50480936
PNG
(CHEMBL574733)
Show SMILES COC(=O)N[C@H](C(=O)NN(CC[C@@](O)(Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)Cc1ccc(cc1)-c1ccc(NC(C)=O)cc1)C(C)(C)C |r|
Show InChI InChI=1S/C43H51N5O7/c1-28(49)44-34-21-19-32(20-22-34)31-17-15-30(16-18-31)27-48(47-39(51)38(42(2,3)4)46-41(53)55-5)24-23-43(54,26-29-11-7-6-8-12-29)40(52)45-37-35-14-10-9-13-33(35)25-36(37)50/h6-22,36-38,50,54H,23-27H2,1-5H3,(H,44,49)(H,45,52)(H,46,53)(H,47,51)/t36-,37+,38-,43-/m1/s1
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 1.80n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli by fluorometric assay

J Med Chem 53: 607-15 (2010)


Article DOI: 10.1021/jm901165g
BindingDB Entry DOI: 10.7270/Q29Z97R7
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50480950
PNG
(CHEMBL583070)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@@](O)(CCN(Cc1ccncc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)Cc1ccccc1)C(C)(C)C |r|
Show InChI InChI=1S/C32H48N6O6/c1-30(2,3)24(26(39)33-7)35-28(41)32(43,20-22-12-10-9-11-13-22)16-19-38(21-23-14-17-34-18-15-23)37-27(40)25(31(4,5)6)36-29(42)44-8/h9-15,17-18,24-25,43H,16,19-21H2,1-8H3,(H,33,39)(H,35,41)(H,36,42)(H,37,40)/t24-,25-,32-/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 by fluorometric assay

J Med Chem 53: 607-15 (2010)


Article DOI: 10.1021/jm901165g
BindingDB Entry DOI: 10.7270/Q29Z97R7
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 |r|
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 |r|
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
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50183631
PNG
(CHEMBL380970 | {(1S)-1-[N'-[(2S)-2-hydroxy-2-((1S,...)
Show SMILES COC(=O)N[C@H](C(=O)NN(Cc1ccc(cc1)-c1cnccn1)C[C@@](O)(Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)C(C)(C)C
Show InChI InChI=1S/C38H44N6O6/c1-37(2,3)33(42-36(48)50-4)34(46)43-44(23-26-14-16-27(17-15-26)30-22-39-18-19-40-30)24-38(49,21-25-10-6-5-7-11-25)35(47)41-32-29-13-9-8-12-28(29)20-31(32)45/h5-19,22,31-33,45,49H,20-21,23-24H2,1-4H3,(H,41,47)(H,42,48)(H,43,46)/t31-,32+,33-,38+/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

J Med Chem 49: 1828-32 (2006)


Article DOI: 10.1021/jm051239z
BindingDB Entry DOI: 10.7270/Q2PC3357
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50478106
PNG
(CHEMBL405316)
Show SMILES COC(=O)N[C@H](C(=O)NN(CCC[C@@](O)(Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)Cc1ccc(cc1)-c1nccs1)C(C)(C)C
Show InChI InChI=1S/C39H47N5O6S/c1-38(2,3)33(42-37(48)50-4)34(46)43-44(25-27-15-17-28(18-16-27)35-40-20-22-51-35)21-10-19-39(49,24-26-11-6-5-7-12-26)36(47)41-32-30-14-9-8-13-29(30)23-31(32)45/h5-9,11-18,20,22,31-33,45,49H,10,19,21,23-25H2,1-4H3,(H,41,47)(H,42,48)(H,43,46)/t31-,32+,33-,39-/m1/s1
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 2.30n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli

J Med Chem 51: 1053-7 (2008)


Article DOI: 10.1021/jm070680h
BindingDB Entry DOI: 10.7270/Q20Z7629
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50478128
PNG
(CHEMBL442805)
Show SMILES COC(=O)N[C@H](C(=O)NN(CCC[C@@](O)(Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)Cc1ccc(cc1)-c1cn2ccsc2n1)C(C)(C)C
Show InChI InChI=1S/C41H48N6O6S/c1-40(2,3)35(44-39(51)53-4)36(49)45-47(25-28-15-17-29(18-16-28)32-26-46-21-22-54-38(46)42-32)20-10-19-41(52,24-27-11-6-5-7-12-27)37(50)43-34-31-14-9-8-13-30(31)23-33(34)48/h5-9,11-18,21-22,26,33-35,48,52H,10,19-20,23-25H2,1-4H3,(H,43,50)(H,44,51)(H,45,49)/t33-,34+,35-,41-/m1/s1
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 2.30n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli

J Med Chem 51: 1053-7 (2008)


Article DOI: 10.1021/jm070680h
BindingDB Entry DOI: 10.7270/Q20Z7629
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50480923
PNG
(CHEMBL573789)
Show SMILES COCCNC(=O)[C@@H](NC(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)C(C)C |r|
Show InChI InChI=1S/C37H47N3O9/c1-23(2)29(35(44)38-18-19-47-3)39-36(45)33(48-21-24-12-6-4-7-13-24)31(42)32(43)34(49-22-25-14-8-5-9-15-25)37(46)40-30-27-17-11-10-16-26(27)20-28(30)41/h4-17,23,28-34,41-43H,18-22H2,1-3H3,(H,38,44)(H,39,45)(H,40,46)/t28-,29+,30+,31-,32-,33-,34-/m1/s1
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 2.30n/an/an/an/an/an/an/an/a



Stockholm University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant protease by fluorometric assay

Eur J Med Chem 45: 160-70 (2010)


Article DOI: 10.1016/j.ejmech.2009.09.038
BindingDB Entry DOI: 10.7270/Q2KD21QM
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50480934
PNG
(CHEMBL583372)
Show SMILES COC(=O)N[C@H](C(=O)NN(CC[C@@](O)(Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)Cc1ccc(cc1)-c1ccncc1)C(C)(C)C |r|
Show InChI InChI=1S/C40H47N5O6/c1-39(2,3)35(43-38(49)51-4)36(47)44-45(26-28-14-16-29(17-15-28)30-18-21-41-22-19-30)23-20-40(50,25-27-10-6-5-7-11-27)37(48)42-34-32-13-9-8-12-31(32)24-33(34)46/h5-19,21-22,33-35,46,50H,20,23-26H2,1-4H3,(H,42,48)(H,43,49)(H,44,47)/t33-,34+,35-,40-/m1/s1
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 2.30n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli by fluorometric assay

J Med Chem 53: 607-15 (2010)


Article DOI: 10.1021/jm901165g
BindingDB Entry DOI: 10.7270/Q29Z97R7
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50480953
PNG
(CHEMBL583565)
Show SMILES COC(=O)N[C@H](C(=O)NN(CC[C@@](O)(Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)Cc1ccccc1)C(C)(C)C |r|
Show InChI InChI=1S/C35H44N4O6/c1-34(2,3)30(37-33(43)45-4)31(41)38-39(23-25-15-9-6-10-16-25)20-19-35(44,22-24-13-7-5-8-14-24)32(42)36-29-27-18-12-11-17-26(27)21-28(29)40/h5-18,28-30,40,44H,19-23H2,1-4H3,(H,36,42)(H,37,43)(H,38,41)/t28-,29+,30-,35-/m1/s1
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 2.30n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli by fluorometric assay

J Med Chem 53: 607-15 (2010)


Article DOI: 10.1021/jm901165g
BindingDB Entry DOI: 10.7270/Q29Z97R7
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50478129
PNG
(CHEMBL270059)
Show SMILES COC(=O)N[C@H](C(=O)NN(Cc1ccc(Br)cc1)C[C@](O)(Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)C(C)(C)C
Show InChI InChI=1S/C34H41BrN4O6/c1-33(2,3)29(37-32(43)45-4)30(41)38-39(20-23-14-16-25(35)17-15-23)21-34(44,19-22-10-6-5-7-11-22)31(42)36-28-26-13-9-8-12-24(26)18-27(28)40/h5-17,27-29,40,44H,18-21H2,1-4H3,(H,36,42)(H,37,43)(H,38,41)/t27-,28+,29-,34-/m1/s1
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 2.40n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli

J Med Chem 51: 1053-7 (2008)


Article DOI: 10.1021/jm070680h
BindingDB Entry DOI: 10.7270/Q20Z7629
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50478108
PNG
(CHEMBL272832)
Show SMILES COC(=O)N[C@H](C(=O)NN(CCC[C@@](O)(Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)Cc1ccc(cc1)-c1cncnc1)C(C)(C)C
Show InChI InChI=1S/C40H48N6O6/c1-39(2,3)35(44-38(50)52-4)36(48)45-46(25-28-15-17-29(18-16-28)31-23-41-26-42-24-31)20-10-19-40(51,22-27-11-6-5-7-12-27)37(49)43-34-32-14-9-8-13-30(32)21-33(34)47/h5-9,11-18,23-24,26,33-35,47,51H,10,19-22,25H2,1-4H3,(H,43,49)(H,44,50)(H,45,48)/t33-,34+,35-,40-/m1/s1
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 2.40n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli

J Med Chem 51: 1053-7 (2008)


Article DOI: 10.1021/jm070680h
BindingDB Entry DOI: 10.7270/Q20Z7629
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50178815
PNG
(((1S)-1-{N'-(4-Bromo-benzyl)-N'-[(2S)-2-hydroxy-2-...)
Show SMILES COC(=O)N[C@H](C(=O)NN(Cc1ccc(Br)cc1)C[C@@](O)(Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)C(C)(C)C
Show InChI InChI=1S/C34H41BrN4O6/c1-33(2,3)29(37-32(43)45-4)30(41)38-39(20-23-14-16-25(35)17-15-23)21-34(44,19-22-10-6-5-7-11-22)31(42)36-28-26-13-9-8-12-24(26)18-27(28)40/h5-17,27-29,40,44H,18-21H2,1-4H3,(H,36,42)(H,37,43)(H,38,41)/t27-,28+,29-,34+/m1/s1
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 2.40n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease

J Med Chem 49: 1828-32 (2006)


Article DOI: 10.1021/jm051239z
BindingDB Entry DOI: 10.7270/Q2PC3357
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50178815
PNG
(((1S)-1-{N'-(4-Bromo-benzyl)-N'-[(2S)-2-hydroxy-2-...)
Show SMILES COC(=O)N[C@H](C(=O)NN(Cc1ccc(Br)cc1)C[C@@](O)(Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)C(C)(C)C
Show InChI InChI=1S/C34H41BrN4O6/c1-33(2,3)29(37-32(43)45-4)30(41)38-39(20-23-14-16-25(35)17-15-23)21-34(44,19-22-10-6-5-7-11-22)31(42)36-28-26-13-9-8-12-24(26)18-27(28)40/h5-17,27-29,40,44H,18-21H2,1-4H3,(H,36,42)(H,37,43)(H,38,41)/t27-,28+,29-,34+/m1/s1
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 2.40n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV1 protease expressed in Escherichia coli in a fluorometric assay

J Med Chem 48: 8098-102 (2005)


Article DOI: 10.1021/jm050790t
BindingDB Entry DOI: 10.7270/Q2QF8SGF
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
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 |r|
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))		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 |r|
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

J Med Chem 51: 1053-7 (2008)


Article DOI: 10.1021/jm070680h
BindingDB Entry DOI: 10.7270/Q20Z7629
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50494401
PNG
(CHEMBL3086265)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@@](O)(CCCN(Cc1ccc(Br)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)Cc1ccccc1)C(C)C |r|
Show InChI InChI=1S/C33H48BrN5O6/c1-22(2)26(28(40)35-6)36-30(42)33(44,20-23-12-9-8-10-13-23)18-11-19-39(21-24-14-16-25(34)17-15-24)38-29(41)27(32(3,4)5)37-31(43)45-7/h8-10,12-17,22,26-27,44H,11,18-21H2,1-7H3,(H,35,40)(H,36,42)(H,37,43)(H,38,41)/t26-,27+,33+/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 by fluorometric assay

J Med Chem 56: 8999-9007 (2013)


Article DOI: 10.1021/jm400811d
BindingDB Entry DOI: 10.7270/Q2571FZW
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50480937
PNG
(CHEMBL583564)
Show SMILES COC(=O)N[C@H](C(=O)NN(CC[C@@](O)(Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)Cc1ccc(cc1)-c1c(C)noc1C)C(C)(C)C |r|
Show InChI InChI=1S/C40H49N5O7/c1-25-33(26(2)52-44-25)29-18-16-28(17-19-29)24-45(43-36(47)35(39(3,4)5)42-38(49)51-6)21-20-40(50,23-27-12-8-7-9-13-27)37(48)41-34-31-15-11-10-14-30(31)22-32(34)46/h7-19,32,34-35,46,50H,20-24H2,1-6H3,(H,41,48)(H,42,49)(H,43,47)/t32-,34+,35-,40-/m1/s1
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 2.80n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli by fluorometric assay

J Med Chem 53: 607-15 (2010)


Article DOI: 10.1021/jm901165g
BindingDB Entry DOI: 10.7270/Q29Z97R7
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50478118
PNG
(CHEMBL270135)
Show SMILES COC(=O)N[C@H](C(=O)NN(CCC[C@@](O)(Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)Cc1ccc(cc1)-c1ccncc1)C(C)(C)C |r|
Show InChI InChI=1S/C41H49N5O6/c1-40(2,3)36(44-39(50)52-4)37(48)45-46(27-29-15-17-30(18-16-29)31-19-22-42-23-20-31)24-10-21-41(51,26-28-11-6-5-7-12-28)38(49)43-35-33-14-9-8-13-32(33)25-34(35)47/h5-9,11-20,22-23,34-36,47,51H,10,21,24-27H2,1-4H3,(H,43,49)(H,44,50)(H,45,48)/t34-,35+,36-,41-/m1/s1
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 2.80n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli by fluorometric assay

J Med Chem 53: 607-15 (2010)


Article DOI: 10.1021/jm901165g
BindingDB Entry DOI: 10.7270/Q29Z97R7
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50478118
PNG
(CHEMBL270135)
Show SMILES COC(=O)N[C@H](C(=O)NN(CCC[C@@](O)(Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)Cc1ccc(cc1)-c1ccncc1)C(C)(C)C |r|
Show InChI InChI=1S/C41H49N5O6/c1-40(2,3)36(44-39(50)52-4)37(48)45-46(27-29-15-17-30(18-16-29)31-19-22-42-23-20-31)24-10-21-41(51,26-28-11-6-5-7-12-28)38(49)43-35-33-14-9-8-13-32(33)25-34(35)47/h5-9,11-20,22-23,34-36,47,51H,10,21,24-27H2,1-4H3,(H,43,49)(H,44,50)(H,45,48)/t34-,35+,36-,41-/m1/s1
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 2.80n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli

J Med Chem 51: 1053-7 (2008)


Article DOI: 10.1021/jm070680h
BindingDB Entry DOI: 10.7270/Q20Z7629
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50478109
PNG
(CHEMBL539678)
Show SMILES COC(=O)N[C@H](C(=O)NN(CCC[C@@](O)(Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)Cc1ccc(cc1)-c1ccccn1)C(C)(C)C
Show InChI InChI=1S/C41H49N5O6/c1-40(2,3)36(44-39(50)52-4)37(48)45-46(27-29-18-20-30(21-19-29)33-17-10-11-23-42-33)24-12-22-41(51,26-28-13-6-5-7-14-28)38(49)43-35-32-16-9-8-15-31(32)25-34(35)47/h5-11,13-21,23,34-36,47,51H,12,22,24-27H2,1-4H3,(H,43,49)(H,44,50)(H,45,48)/t34-,35+,36-,41-/m1/s1
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 2.80n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli

J Med Chem 51: 1053-7 (2008)


Article DOI: 10.1021/jm070680h
BindingDB Entry DOI: 10.7270/Q20Z7629
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50480944
PNG
(CHEMBL574743)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@@](O)(CCN(Cc1ccc(Br)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)Cc1ccccc1)C(C)C |r|
Show InChI InChI=1S/C32H46BrN5O6/c1-21(2)25(27(39)34-6)35-29(41)32(43,19-22-11-9-8-10-12-22)17-18-38(20-23-13-15-24(33)16-14-23)37-28(40)26(31(3,4)5)36-30(42)44-7/h8-16,21,25-26,43H,17-20H2,1-7H3,(H,34,39)(H,35,41)(H,36,42)(H,37,40)/t25-,26+,32+/m0/s1
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 2.90n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli by fluorometric assay

J Med Chem 53: 607-15 (2010)


Article DOI: 10.1021/jm901165g
BindingDB Entry DOI: 10.7270/Q29Z97R7
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50480932
PNG
(CHEMBL574795)
Show SMILES COC(=O)N[C@H](C(=O)NN(CC[C@@](O)(Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)Cc1ccc(Br)cc1)C(C)(C)C |r|
Show InChI InChI=1S/C35H43BrN4O6/c1-34(2,3)30(38-33(44)46-4)31(42)39-40(22-24-14-16-26(36)17-15-24)19-18-35(45,21-23-10-6-5-7-11-23)32(43)37-29-27-13-9-8-12-25(27)20-28(29)41/h5-17,28-30,41,45H,18-22H2,1-4H3,(H,37,43)(H,38,44)(H,39,42)/t28-,29+,30-,35-/m1/s1
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 2.90n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli by fluorometric assay

J Med Chem 53: 607-15 (2010)


Article DOI: 10.1021/jm901165g
BindingDB Entry DOI: 10.7270/Q29Z97R7
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50478121
PNG
(CHEMBL271818)
Show SMILES COC(=O)N[C@H](C(=O)NN(CCC[C@@](O)(Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)Cc1ccc(cc1)C#N)C(C)(C)C
Show InChI InChI=1S/C37H45N5O6/c1-36(2,3)32(40-35(46)48-4)33(44)41-42(24-27-17-15-26(23-38)16-18-27)20-10-19-37(47,22-25-11-6-5-7-12-25)34(45)39-31-29-14-9-8-13-28(29)21-30(31)43/h5-9,11-18,30-32,43,47H,10,19-22,24H2,1-4H3,(H,39,45)(H,40,46)(H,41,44)/t30-,31+,32-,37-/m1/s1
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 2.90n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli

J Med Chem 51: 1053-7 (2008)


Article DOI: 10.1021/jm070680h
BindingDB Entry DOI: 10.7270/Q20Z7629
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50494410
PNG
(CHEMBL3086263)
Show SMILES COC(=O)N[C@H](C(=O)NN(CCC[C@@]1(O)Cc2ccc(C\C=C/CNC(=O)[C@@H](NC1=O)C(C)C)cc2)Cc1ccc(Br)cc1)C(C)(C)C |r,c:21|
Show InChI InChI=1S/C36H50BrN5O6/c1-24(2)29-31(43)38-20-8-7-10-25-11-13-26(14-12-25)22-36(47,33(45)39-29)19-9-21-42(23-27-15-17-28(37)18-16-27)41-32(44)30(35(3,4)5)40-34(46)48-6/h7-8,11-18,24,29-30,47H,9-10,19-23H2,1-6H3,(H,38,43)(H,39,45)(H,40,46)(H,41,44)/b8-7-/t29-,30+,36+/m0/s1
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 3.10n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli by fluorometric assay

J Med Chem 56: 8999-9007 (2013)


Article DOI: 10.1021/jm400811d
BindingDB Entry DOI: 10.7270/Q2571FZW
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50480940
PNG
(CHEMBL574751)
Show SMILES COCCNC(=O)[C@@H](NC(=O)[C@@](O)(CCN(Cc1ccc(Br)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)Cc1ccccc1)C(C)C |r|
Show InChI InChI=1S/C34H50BrN5O7/c1-23(2)27(29(41)36-18-20-46-6)37-31(43)34(45,21-24-11-9-8-10-12-24)17-19-40(22-25-13-15-26(35)16-14-25)39-30(42)28(33(3,4)5)38-32(44)47-7/h8-16,23,27-28,45H,17-22H2,1-7H3,(H,36,41)(H,37,43)(H,38,44)(H,39,42)/t27-,28+,34+/m0/s1
PDB

UniProtKB/TrEMBL

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UniChem
Article
PubMed
 3.20n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli by fluorometric assay

J Med Chem 53: 607-15 (2010)


Article DOI: 10.1021/jm901165g
BindingDB Entry DOI: 10.7270/Q29Z97R7
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50478110
PNG
(CHEMBL259895)
Show SMILES COC(=O)N[C@H](C(=O)NN(CCC[C@@](O)(Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)Cc1ccc(Br)cc1)C(C)(C)C |r|
Show InChI InChI=1S/C36H45BrN4O6/c1-35(2,3)31(39-34(45)47-4)32(43)40-41(23-25-15-17-27(37)18-16-25)20-10-19-36(46,22-24-11-6-5-7-12-24)33(44)38-30-28-14-9-8-13-26(28)21-29(30)42/h5-9,11-18,29-31,42,46H,10,19-23H2,1-4H3,(H,38,44)(H,39,45)(H,40,43)/t29-,30+,31-,36-/m1/s1
PDB

UniProtKB/TrEMBL

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 3.30n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli

J Med Chem 51: 1053-7 (2008)


Article DOI: 10.1021/jm070680h
BindingDB Entry DOI: 10.7270/Q20Z7629
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50478107
PNG
(CHEMBL429609)
Show SMILES COC(=O)N[C@H](C(=O)NN(CCC[C@@](O)(Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)Cc1ccc(cc1)-n1ccnc1)C(C)(C)C
Show InChI InChI=1S/C39H48N6O6/c1-38(2,3)34(42-37(49)51-4)35(47)43-45(25-28-15-17-30(18-16-28)44-22-20-40-26-44)21-10-19-39(50,24-27-11-6-5-7-12-27)36(48)41-33-31-14-9-8-13-29(31)23-32(33)46/h5-9,11-18,20,22,26,32-34,46,50H,10,19,21,23-25H2,1-4H3,(H,41,48)(H,42,49)(H,43,47)/t32-,33+,34-,39-/m1/s1
PDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
 3.30n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli

J Med Chem 51: 1053-7 (2008)


Article DOI: 10.1021/jm070680h
BindingDB Entry DOI: 10.7270/Q20Z7629
More data for this
Ligand-Target Pair
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