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Compile Data Set for Download or QSAR

Found 85 hits with Last Name = 'wannberg' and Initial = 'j'   
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))		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))		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))		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))		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))		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))		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))		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))		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))		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
HIV-1 protease


(Human immunodeficiency virus)		BDBM93250
PNG
(HIV-1 Protease Inhibitor, 7g)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](OCc1cccc(c1)C(=O)NCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1cccc(c1)C(=O)NCc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)NC)C(C)C |r|
Show InChI InChI=1S/C48H60N6O10/c1-29(2)37(45(59)49-5)53-47(61)41(63-27-33-19-13-21-35(23-33)43(57)51-25-31-15-9-7-10-16-31)39(55)40(56)42(48(62)54-38(30(3)4)46(60)50-6)64-28-34-20-14-22-36(24-34)44(58)52-26-32-17-11-8-12-18-32/h7-24,29-30,37-42,55-56H,25-28H2,1-6H3,(H,49,59)(H,50,60)(H,51,57)(H,52,58)(H,53,61)(H,54,62)/t37-,38-,39+,40+,41+,42+/m0/s1
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 2n/an/an/an/an/an/an/an/a



Uppsala University



Assay Description
Fluorometric assay using HIV-1 protease.

J Comb Chem 7: 611-7 (2005)


Article DOI: 10.1021/cc050016r
BindingDB Entry DOI: 10.7270/Q2GQ6WC5
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))		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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PubMed
 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))		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))		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))		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
HIV-1 protease


(Human immunodeficiency virus)		BDBM93250
PNG
(HIV-1 Protease Inhibitor, 7g)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](OCc1cccc(c1)C(=O)NCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1cccc(c1)C(=O)NCc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)NC)C(C)C |r|
Show InChI InChI=1S/C48H60N6O10/c1-29(2)37(45(59)49-5)53-47(61)41(63-27-33-19-13-21-35(23-33)43(57)51-25-31-15-9-7-10-16-31)39(55)40(56)42(48(62)54-38(30(3)4)46(60)50-6)64-28-34-20-14-22-36(24-34)44(58)52-26-32-17-11-8-12-18-32/h7-24,29-30,37-42,55-56H,25-28H2,1-6H3,(H,49,59)(H,50,60)(H,51,57)(H,52,58)(H,53,61)(H,54,62)/t37-,38-,39+,40+,41+,42+/m0/s1
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 2.90n/an/an/an/an/an/an/an/a



Uppsala University



Assay Description
Fluorometric assay using HIV-1 protease.

J Comb Chem 7: 611-7 (2005)


Article DOI: 10.1021/cc050016r
BindingDB Entry DOI: 10.7270/Q2GQ6WC5
More data for this
Ligand-Target Pair
HIV-1 protease


(Human immunodeficiency virus)		BDBM93245
PNG
(HIV-1 Protease Inhibitor, 7b)
Show SMILES CCCCNC(=O)c1cccc(CO[C@H]([C@H](O)[C@@H](O)[C@@H](OCc2cccc(c2)C(=O)NCCCC)C(=O)N[C@@H](C(C)C)C(=O)NC)C(=O)N[C@@H](C(C)C)C(=O)NC)c1 |r|
Show InChI InChI=1S/C42H64N6O10/c1-9-11-19-45-37(51)29-17-13-15-27(21-29)23-57-35(41(55)47-31(25(3)4)39(53)43-7)33(49)34(50)36(42(56)48-32(26(5)6)40(54)44-8)58-24-28-16-14-18-30(22-28)38(52)46-20-12-10-2/h13-18,21-22,25-26,31-36,49-50H,9-12,19-20,23-24H2,1-8H3,(H,43,53)(H,44,54)(H,45,51)(H,46,52)(H,47,55)(H,48,56)/t31-,32-,33+,34+,35+,36+/m0/s1
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 3n/an/an/an/an/an/an/an/a



Uppsala University



Assay Description
Fluorometric assay using HIV-1 protease.

J Comb Chem 7: 611-7 (2005)


Article DOI: 10.1021/cc050016r
BindingDB Entry DOI: 10.7270/Q2GQ6WC5
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
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 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))		BDBM50183627
PNG
(CHEMBL206467 | methyl(S)-1-(2-((S)-2-benzyl-2-hydr...)
Show SMILES COC(=O)N[C@H](C(=O)NN(Cc1ccc(cc1)-c1cccnc1)C[C@@](O)(Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)C(C)(C)C
Show InChI InChI=1S/C39H45N5O6/c1-38(2,3)34(42-37(48)50-4)35(46)43-44(24-27-16-18-28(19-17-27)30-14-10-20-40-23-30)25-39(49,22-26-11-6-5-7-12-26)36(47)41-33-31-15-9-8-13-29(31)21-32(33)45/h5-20,23,32-34,45,49H,21-22,24-25H2,1-4H3,(H,41,47)(H,42,48)(H,43,46)/t32-,33+,34-,39+/m1/s1
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 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)
HIV-1 protease


(Human immunodeficiency virus)		BDBM93241
PNG
(HIV-1 Protease Inhibitor, 6l)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccccc1C(=O)Nc1cccc(Cl)c1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1C(=O)Nc1cccc(Cl)c1)C(=O)N[C@@H](C(C)C)C(=O)NC)C(C)C |r|
Show InChI InChI=1S/C46H54Cl2N6O10/c1-25(2)35(43(59)49-5)53-45(61)39(63-23-27-13-7-9-19-33(27)41(57)51-31-17-11-15-29(47)21-31)37(55)38(56)40(46(62)54-36(26(3)4)44(60)50-6)64-24-28-14-8-10-20-34(28)42(58)52-32-18-12-16-30(48)22-32/h7-22,25-26,35-40,55-56H,23-24H2,1-6H3,(H,49,59)(H,50,60)(H,51,57)(H,52,58)(H,53,61)(H,54,62)/t35-,36-,37+,38+,39+,40+/m0/s1
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 6n/an/an/an/an/an/an/an/a



Uppsala University



Assay Description
Fluorometric assay using HIV-1 protease.

J Comb Chem 7: 611-7 (2005)


Article DOI: 10.1021/cc050016r
BindingDB Entry DOI: 10.7270/Q2GQ6WC5
More data for this
Ligand-Target Pair
HIV-1 protease


(Human immunodeficiency virus)		BDBM93245
PNG
(HIV-1 Protease Inhibitor, 7b)
Show SMILES CCCCNC(=O)c1cccc(CO[C@H]([C@H](O)[C@@H](O)[C@@H](OCc2cccc(c2)C(=O)NCCCC)C(=O)N[C@@H](C(C)C)C(=O)NC)C(=O)N[C@@H](C(C)C)C(=O)NC)c1 |r|
Show InChI InChI=1S/C42H64N6O10/c1-9-11-19-45-37(51)29-17-13-15-27(21-29)23-57-35(41(55)47-31(25(3)4)39(53)43-7)33(49)34(50)36(42(56)48-32(26(5)6)40(54)44-8)58-24-28-16-14-18-30(22-28)38(52)46-20-12-10-2/h13-18,21-22,25-26,31-36,49-50H,9-12,19-20,23-24H2,1-8H3,(H,43,53)(H,44,54)(H,45,51)(H,46,52)(H,47,55)(H,48,56)/t31-,32-,33+,34+,35+,36+/m0/s1
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 6.5n/an/an/an/an/an/an/an/a



Uppsala University



Assay Description
Fluorometric assay using HIV-1 protease.

J Comb Chem 7: 611-7 (2005)


Article DOI: 10.1021/cc050016r
BindingDB Entry DOI: 10.7270/Q2GQ6WC5
More data for this
Ligand-Target Pair
Type-2 angiotensin II receptor


(Homo sapiens (Human))		BDBM50549529
PNG
(CHEMBL4779819)
Show SMILES CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1cccc(c1)C(=O)Cn1ccnc1C(C)(C)C
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 6.60n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [125I]Sar-Ile-angiotensin 2 from human AT2 receptor expressed in HEK293 cells incubated for 240 mins by radiometric scintillation ana...

Citation and Details

Article DOI: 10.1016/j.bmc.2020.115859
BindingDB Entry DOI: 10.7270/Q2BR8WRZ
More data for this
Ligand-Target Pair
HIV-1 protease


(Human immunodeficiency virus)		BDBM93237
PNG
(HIV-1 Protease Inhibitor, 6h)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccccc1C(=O)Nc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1C(=O)Nc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)NC)C(C)C |r|
Show InChI InChI=1S/C46H56N6O10/c1-27(2)35(43(57)47-5)51-45(59)39(61-25-29-17-13-15-23-33(29)41(55)49-31-19-9-7-10-20-31)37(53)38(54)40(46(60)52-36(28(3)4)44(58)48-6)62-26-30-18-14-16-24-34(30)42(56)50-32-21-11-8-12-22-32/h7-24,27-28,35-40,53-54H,25-26H2,1-6H3,(H,47,57)(H,48,58)(H,49,55)(H,50,56)(H,51,59)(H,52,60)/t35-,36-,37+,38+,39+,40+/m0/s1
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 7n/an/an/an/an/an/an/an/a



Uppsala University



Assay Description
Fluorometric assay using HIV-1 protease.

J Comb Chem 7: 611-7 (2005)


Article DOI: 10.1021/cc050016r
BindingDB Entry DOI: 10.7270/Q2GQ6WC5
More data for this
Ligand-Target Pair
HIV-1 protease


(Human immunodeficiency virus)		BDBM93249
PNG
(HIV-1 Protease Inhibitor, 7f)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](OCc1cccc(c1)C(=O)Nc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1cccc(c1)C(=O)Nc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)NC)C(C)C |r|
Show InChI InChI=1S/C46H56N6O10/c1-27(2)35(43(57)47-5)51-45(59)39(61-25-29-15-13-17-31(23-29)41(55)49-33-19-9-7-10-20-33)37(53)38(54)40(46(60)52-36(28(3)4)44(58)48-6)62-26-30-16-14-18-32(24-30)42(56)50-34-21-11-8-12-22-34/h7-24,27-28,35-40,53-54H,25-26H2,1-6H3,(H,47,57)(H,48,58)(H,49,55)(H,50,56)(H,51,59)(H,52,60)/t35-,36-,37+,38+,39+,40+/m0/s1
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 7n/an/an/an/an/an/an/an/a



Uppsala University



Assay Description
Fluorometric assay using HIV-1 protease.

J Comb Chem 7: 611-7 (2005)


Article DOI: 10.1021/cc050016r
BindingDB Entry DOI: 10.7270/Q2GQ6WC5
More data for this
Ligand-Target Pair
Type-2 angiotensin II receptor


(Homo sapiens (Human))		BDBM50549533
PNG
(CHEMBL4779945)
Show SMILES CCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1cccc(c1)C(=O)Cn1ccnc1C(C)(C)C
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 7.60n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [125I]Sar-Ile-angiotensin 2 from human AT2 receptor expressed in HEK293 cells incubated for 240 mins by radiometric scintillation ana...

Citation and Details

Article DOI: 10.1016/j.bmc.2020.115859
BindingDB Entry DOI: 10.7270/Q2BR8WRZ
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50480935
PNG
(CHEMBL574796)
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)-c1ccc2OCOc2c1)C(C)(C)C |r|
Show InChI InChI=1S/C42H48N4O8/c1-41(2,3)37(44-40(50)52-4)38(48)45-46(25-28-14-16-29(17-15-28)30-18-19-34-35(23-30)54-26-53-34)21-20-42(51,24-27-10-6-5-7-11-27)39(49)43-36-32-13-9-8-12-31(32)22-33(36)47/h5-19,23,33,36-37,47,51H,20-22,24-26H2,1-4H3,(H,43,49)(H,44,50)(H,45,48)/t33-,36+,37-,42-/m1/s1
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 8n/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))		BDBM50480945
PNG
(CHEMBL583566)
Show SMILES COC(=O)N[C@H](C(=O)NN(CCc1ccccc1)CC[C@@](O)(Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)C(C)(C)C |r|
Show InChI InChI=1S/C36H46N4O6/c1-35(2,3)31(38-34(44)46-4)32(42)39-40(21-19-25-13-7-5-8-14-25)22-20-36(45,24-26-15-9-6-10-16-26)33(43)37-30-28-18-12-11-17-27(28)23-29(30)41/h5-18,29-31,41,45H,19-24H2,1-4H3,(H,37,43)(H,38,44)(H,39,42)/t29-,30+,31-,36-/m1/s1
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 8.20n/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
HIV-1 protease


(Human immunodeficiency virus)		BDBM93241
PNG
(HIV-1 Protease Inhibitor, 6l)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccccc1C(=O)Nc1cccc(Cl)c1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1C(=O)Nc1cccc(Cl)c1)C(=O)N[C@@H](C(C)C)C(=O)NC)C(C)C |r|
Show InChI InChI=1S/C46H54Cl2N6O10/c1-25(2)35(43(59)49-5)53-45(61)39(63-23-27-13-7-9-19-33(27)41(57)51-31-17-11-15-29(47)21-31)37(55)38(56)40(46(62)54-36(26(3)4)44(60)50-6)64-24-28-14-8-10-20-34(28)42(58)52-32-18-12-16-30(48)22-32/h7-22,25-26,35-40,55-56H,23-24H2,1-6H3,(H,49,59)(H,50,60)(H,51,57)(H,52,58)(H,53,61)(H,54,62)/t35-,36-,37+,38+,39+,40+/m0/s1
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 8.5n/an/an/an/an/an/an/an/a



Uppsala University



Assay Description
Fluorometric assay using HIV-1 protease.

J Comb Chem 7: 611-7 (2005)


Article DOI: 10.1021/cc050016r
BindingDB Entry DOI: 10.7270/Q2GQ6WC5
More data for this
Ligand-Target Pair
Type-2 angiotensin II receptor


(Homo sapiens (Human))		BDBM50549530
PNG
(CHEMBL4788892)
Show SMILES COC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1cccc(c1)C(=O)Cn1ccnc1C(C)(C)C
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 9.30n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [125I]Sar-Ile-angiotensin 2 from human AT2 receptor expressed in HEK293 cells incubated for 240 mins by radiometric scintillation ana...

Citation and Details

Article DOI: 10.1016/j.bmc.2020.115859
BindingDB Entry DOI: 10.7270/Q2BR8WRZ
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50480948
PNG
(CHEMBL583563)
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)-c1cc(F)cc(F)c1)C(C)(C)C |r|
Show InChI InChI=1S/C41H46F2N4O6/c1-40(2,3)36(45-39(51)53-4)37(49)46-47(25-27-14-16-28(17-15-27)30-20-31(42)23-32(43)21-30)19-18-41(52,24-26-10-6-5-7-11-26)38(50)44-35-33-13-9-8-12-29(33)22-34(35)48/h5-17,20-21,23,34-36,48,52H,18-19,22,24-25H2,1-4H3,(H,44,50)(H,45,51)(H,46,49)/t34-,35+,36-,41-/m1/s1
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 11n/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))		BDBM50480952
PNG
(CHEMBL583369)
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)-c1ccccc1)C(C)(C)C |r|
Show InChI InChI=1S/C41H48N4O6/c1-40(2,3)36(43-39(49)51-4)37(47)44-45(27-29-19-21-31(22-20-29)30-15-9-6-10-16-30)24-23-41(50,26-28-13-7-5-8-14-28)38(48)42-35-33-18-12-11-17-32(33)25-34(35)46/h5-22,34-36,46,50H,23-27H2,1-4H3,(H,42,48)(H,43,49)(H,44,47)/t34-,35+,36-,41-/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 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
HIV-1 protease


(Human immunodeficiency virus)		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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 16n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease L63P, V82T, I84V mutant

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)
HIV-1 protease


(Human immunodeficiency virus)		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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 16n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease L63P, V82T, I84V mutant

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
Type-2 angiotensin II receptor


(Homo sapiens (Human))		BDBM50549528
PNG
(CHEMBL4759641)
Show SMILES CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1cccc(c1)C(=O)Cn1ccnc1C(C)C
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 17n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [125I]Sar-Ile-angiotensin 2 from human AT2 receptor expressed in HEK293 cells incubated for 240 mins by radiometric scintillation ana...

Citation and Details

Article DOI: 10.1016/j.bmc.2020.115859
BindingDB Entry DOI: 10.7270/Q2BR8WRZ
More data for this
Ligand-Target Pair
HIV-1 protease


(Human immunodeficiency virus)		BDBM93244
PNG
(HIV-1 Protease Inhibitor, 7a)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](OCc1cccc(c1)C(=O)NC)[C@H](O)[C@@H](O)[C@@H](OCc1cccc(c1)C(=O)NC)C(=O)N[C@@H](C(C)C)C(=O)NC)C(C)C |r|
Show InChI InChI=1S/C36H52N6O10/c1-19(2)25(33(47)39-7)41-35(49)29(51-17-21-11-9-13-23(15-21)31(45)37-5)27(43)28(44)30(36(50)42-26(20(3)4)34(48)40-8)52-18-22-12-10-14-24(16-22)32(46)38-6/h9-16,19-20,25-30,43-44H,17-18H2,1-8H3,(H,37,45)(H,38,46)(H,39,47)(H,40,48)(H,41,49)(H,42,50)/t25-,26-,27+,28+,29+,30+/m0/s1
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 20n/an/an/an/an/an/an/an/a



Uppsala University



Assay Description
Fluorometric assay using HIV-1 protease.

J Comb Chem 7: 611-7 (2005)


Article DOI: 10.1021/cc050016r
BindingDB Entry DOI: 10.7270/Q2GQ6WC5
More data for this
Ligand-Target Pair
HIV-1 protease


(Human immunodeficiency virus)		BDBM93237
PNG
(HIV-1 Protease Inhibitor, 6h)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccccc1C(=O)Nc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1C(=O)Nc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)NC)C(C)C |r|
Show InChI InChI=1S/C46H56N6O10/c1-27(2)35(43(57)47-5)51-45(59)39(61-25-29-17-13-15-23-33(29)41(55)49-31-19-9-7-10-20-31)37(53)38(54)40(46(60)52-36(28(3)4)44(58)48-6)62-26-30-18-14-16-24-34(30)42(56)50-32-21-11-8-12-22-32/h7-24,27-28,35-40,53-54H,25-26H2,1-6H3,(H,47,57)(H,48,58)(H,49,55)(H,50,56)(H,51,59)(H,52,60)/t35-,36-,37+,38+,39+,40+/m0/s1
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 20n/an/an/an/an/an/an/an/a



Uppsala University



Assay Description
Fluorometric assay using HIV-1 protease.

J Comb Chem 7: 611-7 (2005)


Article DOI: 10.1021/cc050016r
BindingDB Entry DOI: 10.7270/Q2GQ6WC5
More data for this
Ligand-Target Pair
HIV-1 protease


(Human immunodeficiency virus)		BDBM93248
PNG
(HIV-1 Protease Inhibitor, 7e)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](OCc1cccc(c1)C(=O)NC1CCCCC1)[C@H](O)[C@@H](O)[C@@H](OCc1cccc(c1)C(=O)NC1CCCCC1)C(=O)N[C@@H](C(C)C)C(=O)NC)C(C)C |r|
Show InChI InChI=1S/C46H68N6O10/c1-27(2)35(43(57)47-5)51-45(59)39(61-25-29-15-13-17-31(23-29)41(55)49-33-19-9-7-10-20-33)37(53)38(54)40(46(60)52-36(28(3)4)44(58)48-6)62-26-30-16-14-18-32(24-30)42(56)50-34-21-11-8-12-22-34/h13-18,23-24,27-28,33-40,53-54H,7-12,19-22,25-26H2,1-6H3,(H,47,57)(H,48,58)(H,49,55)(H,50,56)(H,51,59)(H,52,60)/t35-,36-,37+,38+,39+,40+/m0/s1
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 20n/an/an/an/an/an/an/an/a



Uppsala University



Assay Description
Fluorometric assay using HIV-1 protease.

J Comb Chem 7: 611-7 (2005)


Article DOI: 10.1021/cc050016r
BindingDB Entry DOI: 10.7270/Q2GQ6WC5
More data for this
Ligand-Target Pair
Type-2 angiotensin II receptor


(Homo sapiens (Human))		BDBM50549526
PNG
(CHEMBL4751226)
Show SMILES CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1cccc(c1)C(=O)Cn1ccnc1CCC
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 26n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [125I]Sar-Ile-angiotensin 2 from human AT2 receptor expressed in HEK293 cells incubated for 240 mins by radiometric scintillation ana...

Citation and Details

Article DOI: 10.1016/j.bmc.2020.115859
BindingDB Entry DOI: 10.7270/Q2BR8WRZ
More data for this
Ligand-Target Pair
HIV-1 protease


(Human immunodeficiency virus)		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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 30n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease L63P, V82T, I84V mutant

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
Type-2 angiotensin II receptor


(Homo sapiens (Human))		BDBM50549527
PNG
(CHEMBL4784233)
Show SMILES CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1cccc(c1)C(=O)Cn1ccnc1CCCC
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 39n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [125I]Sar-Ile-angiotensin 2 from human AT2 receptor expressed in HEK293 cells incubated for 240 mins by radiometric scintillation ana...

Citation and Details

Article DOI: 10.1016/j.bmc.2020.115859
BindingDB Entry DOI: 10.7270/Q2BR8WRZ
More data for this
Ligand-Target Pair
Type-2 angiotensin II receptor


(Homo sapiens (Human))		BDBM50549525
PNG
(CHEMBL2086911)
Show SMILES CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1cccc(c1)C(=O)Cn1ccnc1CC
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 48n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [125I]Sar-Ile-angiotensin 2 from human AT2 receptor expressed in HEK293 cells incubated for 240 mins by radiometric scintillation ana...

Citation and Details

Article DOI: 10.1016/j.bmc.2020.115859
BindingDB Entry DOI: 10.7270/Q2BR8WRZ
More data for this
Ligand-Target Pair
Type-2 angiotensin II receptor


(Homo sapiens (Human))		BDBM50549532
PNG
(CHEMBL4747530)
Show SMILES CCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1cccc(c1)C(=O)Cn1ccnc1C1CC1
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 53n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [125I]Sar-Ile-angiotensin 2 from human AT2 receptor expressed in HEK293 cells incubated for 240 mins by radiometric scintillation ana...

Citation and Details

Article DOI: 10.1016/j.bmc.2020.115859
BindingDB Entry DOI: 10.7270/Q2BR8WRZ
More data for this
Ligand-Target Pair
HIV-1 protease


(Human immunodeficiency virus)		BDBM93238
PNG
(HIV-1 Protease Inhibitor, 6i)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccccc1C(=O)Nc1cccnc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1C(=O)Nc1cccnc1)C(=O)N[C@@H](C(C)C)C(=O)NC)C(C)C |r|
Show InChI InChI=1S/C44H54N8O10/c1-25(2)33(41(57)45-5)51-43(59)37(61-23-27-13-7-9-17-31(27)39(55)49-29-15-11-19-47-21-29)35(53)36(54)38(44(60)52-34(26(3)4)42(58)46-6)62-24-28-14-8-10-18-32(28)40(56)50-30-16-12-20-48-22-30/h7-22,25-26,33-38,53-54H,23-24H2,1-6H3,(H,45,57)(H,46,58)(H,49,55)(H,50,56)(H,51,59)(H,52,60)/t33-,34-,35+,36+,37+,38+/m0/s1
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 70n/an/an/an/an/an/an/an/a



Uppsala University



Assay Description
Fluorometric assay using HIV-1 protease.

J Comb Chem 7: 611-7 (2005)


Article DOI: 10.1021/cc050016r
BindingDB Entry DOI: 10.7270/Q2GQ6WC5
More data for this
Ligand-Target Pair
Type-2 angiotensin II receptor


(Homo sapiens (Human))		BDBM50549531
PNG
(CHEMBL4762752)
Show SMILES COC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1cccc(c1)C(=O)Cn1ccnc1C1CC1
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 110n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [125I]Sar-Ile-angiotensin 2 from human AT2 receptor expressed in HEK293 cells incubated for 240 mins by radiometric scintillation ana...

Citation and Details

Article DOI: 10.1016/j.bmc.2020.115859
BindingDB Entry DOI: 10.7270/Q2BR8WRZ
More data for this
Ligand-Target Pair
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