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Compile Data Set for Download or QSAR

Found 5781 hits Enz. Inhib. hit(s) with Target = 'Protease'   
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))
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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n/an/an/a 0.00130n/an/an/an/an/a



Harvard University

Curated by ChEMBL


Assay Description
Binding affinity to HIV1 protease


J Med Chem 59: 4171-88 (2016)


Article DOI: 10.1021/acs.jmedchem.5b00886
BindingDB Entry DOI: 10.7270/Q26T0PKN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM8125
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/s2
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n/an/an/a 0.0160n/an/an/an/an/a



Harvard University

Curated by ChEMBL


Assay Description
Binding affinity to HIV1 protease


J Med Chem 59: 4171-88 (2016)


Article DOI: 10.1021/acs.jmedchem.5b00886
BindingDB Entry DOI: 10.7270/Q26T0PKN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50481603
PNG
(CHEMBL607562)
Show SMILES CN1C(=O)c2ccc(Nc3ccc([125I])cc3)cc2C1=O
Show InChI InChI=1S/C15H11IN2O2/c1-18-14(19)12-7-6-11(8-13(12)15(18)20)17-10-4-2-9(16)3-5-10/h2-8,17H,1H3/i16-2
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n/an/an/a 0.210n/an/an/an/an/a



Beijing Normal University

Curated by ChEMBL


Assay Description
Displacement of [125I-N-Methyl-4-(4-bromoanilino)phthalimide from beta-amyloid plaques isolated from Alzheimer's disease patient brain


Bioorg Med Chem 18: 1337-43 (2010)

More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50497728
PNG
(CHEMBL3314344)
Show SMILES COc1ccc(OCc2ccc([125I])cc2)cc1
Show InChI InChI=1S/C14H13IO2/c1-16-13-6-8-14(9-7-13)17-10-11-2-4-12(15)5-3-11/h2-9H,10H2,1H3/i15-2
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n/an/an/a 0.560n/an/an/an/an/a



Beijing Normal University

Curated by ChEMBL


Assay Description
Binding affinity to amyloid beta42 (unknown origin) after 3 hrs by gamma counting


J Med Chem 57: 6030-42 (2014)

More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50213021
PNG
(CHEBI:63621 | Fortovase | Invirase | Ro-31-8959 | ...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
Show InChI InChI=1/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+/s2
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n/an/an/a 0.577n/an/an/an/an/a



Universidad de Santiago de Compostela

Curated by ChEMBL


Assay Description
Binding affinity to Human immunodeficiency virus 1 protease by SPR biosensor interaction analysis at pH 7.4


Bioorg Med Chem 20: 4838-47 (2012)

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 CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
Show InChI InChI=1/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+/s2
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n/an/an/a 0.637n/an/an/an/an/a



Universidad de Santiago de Compostela

Curated by ChEMBL


Assay Description
Binding affinity to Human immunodeficiency virus 1 protease by SPR biosensor interaction analysis at pH 5.1


Bioorg Med Chem 20: 4838-47 (2012)

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
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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n/an/an/a 1n/an/an/an/an/a



Universidad de Santiago de Compostela

Curated by ChEMBL


Assay Description
Binding affinity to Human immunodeficiency virus 1 protease by SPR biosensor interaction analysis at pH 5.1


Bioorg Med Chem 20: 4838-47 (2012)

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
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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n/an/an/a 1.10n/an/an/an/an/a



Universidad de Santiago de Compostela

Curated by ChEMBL


Assay Description
Binding affinity to Human immunodeficiency virus 1 protease by SPR biosensor interaction analysis at pH 4.1


Bioorg Med Chem 20: 4838-47 (2012)

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


(Human immunodeficiency virus 1 (HIV-1))
BDBM50067593
PNG
(CHEBI:44032 | Crixivan | INDINAVIR | Indinavir | L...)
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
Show InChI InChI=1/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+/s2
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n/an/an/a 1.20n/an/an/an/an/a



Universidad de Santiago de Compostela

Curated by ChEMBL


Assay Description
Binding affinity to Human immunodeficiency virus 1 protease by SPR biosensor interaction analysis at pH 7.4


Bioorg Med Chem 20: 4838-47 (2012)

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


(Human immunodeficiency virus 1 (HIV-1))
BDBM50067593
PNG
(CHEBI:44032 | Crixivan | INDINAVIR | Indinavir | L...)
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
Show InChI InChI=1/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+/s2
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n/an/an/a 1.40n/an/an/an/an/a



Universidad de Santiago de Compostela

Curated by ChEMBL


Assay Description
Binding affinity to Human immunodeficiency virus 1 protease by SPR biosensor interaction analysis at pH 5.1


Bioorg Med Chem 20: 4838-47 (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50463677
PNG
(CHEMBL4241414)
Show SMILES [I-].C[n+]1c2CC\C(=C/c3cccc4ccccc34)C(=O)c2c(N)c2ccccc12
Show InChI InChI=1S/C25H20N2O.HI/c1-27-21-12-5-4-11-20(21)24(26)23-22(27)14-13-18(25(23)28)15-17-9-6-8-16-7-2-3-10-19(16)17;/h2-12,15,26H,13-14H2,1H3;1H/b18-15+;
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n/an/an/a 1.60n/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Binding affinity to amyloid beta (1 to 42) (unknown origin) by surface plasmon resonance assay


Bioorg Med Chem 26: 4693-4705 (2018)

More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM1166
PNG
((4R,5S,6S,7R)-1,3-Bis{[4-(hydroxymethyl)phenyl]met...)
Show SMILES OCc1ccc(CN2[C@H](COc3ccccc3)[C@H](O)[C@@H](O)[C@@H](COc3ccccc3)N(Cc3ccc(CO)cc3)C2=O)cc1
Show InChI InChI=1/C35H38N2O7/c38-21-27-15-11-25(12-16-27)19-36-31(23-43-29-7-3-1-4-8-29)33(40)34(41)32(24-44-30-9-5-2-6-10-30)37(35(36)42)20-26-13-17-28(22-39)18-14-26/h1-18,31-34,38-41H,19-24H2/t31-,32-,33+,34+/s2
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n/an/an/a 1.80n/an/an/an/an/a



Universidad de Santiago de Compostela

Curated by ChEMBL


Assay Description
Binding affinity to Human immunodeficiency virus 1 protease by SPR biosensor interaction analysis at pH 4.1


Bioorg Med Chem 20: 4838-47 (2012)

More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM1166
PNG
((4R,5S,6S,7R)-1,3-Bis{[4-(hydroxymethyl)phenyl]met...)
Show SMILES OCc1ccc(CN2[C@H](COc3ccccc3)[C@H](O)[C@@H](O)[C@@H](COc3ccccc3)N(Cc3ccc(CO)cc3)C2=O)cc1
Show InChI InChI=1/C35H38N2O7/c38-21-27-15-11-25(12-16-27)19-36-31(23-43-29-7-3-1-4-8-29)33(40)34(41)32(24-44-30-9-5-2-6-10-30)37(35(36)42)20-26-13-17-28(22-39)18-14-26/h1-18,31-34,38-41H,19-24H2/t31-,32-,33+,34+/s2
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n/an/an/a 1.80n/an/an/an/an/a



Universidad de Santiago de Compostela

Curated by ChEMBL


Assay Description
Binding affinity to Human immunodeficiency virus 1 protease by SPR biosensor interaction analysis at pH 5.1


Bioorg Med Chem 20: 4838-47 (2012)

More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50173647
PNG
((E)-4-(4-(methylamino)styryl)phenol | 4-(4-(methyl...)
Show SMILES CNc1ccc(\C=C\c2ccc(O)cc2)cc1
Show InChI InChI=1S/C15H15NO/c1-16-14-8-4-12(5-9-14)2-3-13-6-10-15(17)11-7-13/h2-11,16-17H,1H3/b3-2+
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n/an/an/a 2.40n/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Binding affinity to Beta amyloid aggregates in Alzheimer's disease patient brain


J Med Chem 53: 933-41 (2010)

More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50100134
PNG
(2-(4-Dimethylamino-phenyl)-3,6-dimethyl-benzothiaz...)
Show SMILES CN(C)c1ccc(cc1)-c1sc2cc(C)ccc2[n+]1C
Show InChI InChI=1S/C17H19N2S/c1-12-5-10-15-16(11-12)20-17(19(15)4)13-6-8-14(9-7-13)18(2)3/h5-11H,1-4H3/q+1
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n/an/an/a 2.60n/an/an/an/an/a



Instituto Tecnol£gico e Nuclear

Curated by ChEMBL


Assay Description
Binding affinity to human amyloid beta (1 to 42) fibril by fluorescence intensity assay


Bioorg Med Chem 19: 7698-710 (2011)

More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50061306
PNG
((3S,4aS,8aS)-2-[(2R,3R)-2-Hydroxy-3-(3-hydroxy-2-m...)
Show SMILES Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
Show InChI InChI=1/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/s2
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n/an/an/a 3n/an/an/an/an/a



Universidad de Santiago de Compostela

Curated by ChEMBL


Assay Description
Binding affinity to Human immunodeficiency virus 1 protease by SPR biosensor interaction analysis at pH 5.1


Bioorg Med Chem 20: 4838-47 (2012)

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


(Human immunodeficiency virus 1 (HIV-1))
BDBM50485361
PNG
(CHEMBL105459)
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](C(C)C)C(=O)NC)C(C)C
Show InChI InChI=1S/C32H46N4O8/c1-19(2)23(29(39)33-5)35-31(41)27(43-17-21-13-9-7-10-14-21)25(37)26(38)28(44-18-22-15-11-8-12-16-22)32(42)36-24(20(3)4)30(40)34-6/h7-16,19-20,23-28,37-38H,17-18H2,1-6H3,(H,33,39)(H,34,40)(H,35,41)(H,36,42)/t23-,24-,25+,26+,27+,28+/m0/s1
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n/an/an/a 3n/an/an/an/an/a



Universidad de Santiago de Compostela

Curated by ChEMBL


Assay Description
Binding affinity to Human immunodeficiency virus 1 protease by SPR biosensor interaction analysis at pH 5.1


Bioorg Med Chem 20: 4838-47 (2012)

More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50485361
PNG
(CHEMBL105459)
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](C(C)C)C(=O)NC)C(C)C
Show InChI InChI=1S/C32H46N4O8/c1-19(2)23(29(39)33-5)35-31(41)27(43-17-21-13-9-7-10-14-21)25(37)26(38)28(44-18-22-15-11-8-12-16-22)32(42)36-24(20(3)4)30(40)34-6/h7-16,19-20,23-28,37-38H,17-18H2,1-6H3,(H,33,39)(H,34,40)(H,35,41)(H,36,42)/t23-,24-,25+,26+,27+,28+/m0/s1
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n/an/an/a 3n/an/an/an/an/a



Universidad de Santiago de Compostela

Curated by ChEMBL


Assay Description
Binding affinity to Human immunodeficiency virus 1 protease by SPR biosensor interaction analysis at pH 4.1


Bioorg Med Chem 20: 4838-47 (2012)

More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50061306
PNG
((3S,4aS,8aS)-2-[(2R,3R)-2-Hydroxy-3-(3-hydroxy-2-m...)
Show SMILES Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
Show InChI InChI=1/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/s2
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n/an/an/a 3.40n/an/an/an/an/a



Universidad de Santiago de Compostela

Curated by ChEMBL


Assay Description
Binding affinity to Human immunodeficiency virus 1 protease by SPR biosensor interaction analysis at pH 7.4


Bioorg Med Chem 20: 4838-47 (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50484503
PNG
(CHEMBL1926774)
Show SMILES CN(CCF)c1ccc(\C=C/c2nc3ccccc3n2C)cc1
Show InChI InChI=1S/C19H20FN3/c1-22(14-13-20)16-10-7-15(8-11-16)9-12-19-21-17-5-3-4-6-18(17)23(19)2/h3-12H,13-14H2,1-2H3/b12-9-
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n/an/an/a 3.5n/an/an/an/an/a



Instituto Tecnol£gico e Nuclear

Curated by ChEMBL


Assay Description
Binding affinity to human amyloid beta (1 to 42) fibril by fluorescence intensity assay


Bioorg Med Chem 19: 7698-710 (2011)

More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50484504
PNG
(CHEMBL1926773)
Show SMILES CN(CCF)c1ccc(\C=C\c2nc3ccccc3[nH]2)cc1
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n/an/an/a 3.60n/an/an/an/an/a



Instituto Tecnol£gico e Nuclear

Curated by ChEMBL


Assay Description
Binding affinity to human amyloid beta (1 to 42) fibril by fluorescence intensity assay


Bioorg Med Chem 19: 7698-710 (2011)

More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM23926
PNG
((E)-resveratrol | 5-[(E)-2-(4-hydroxyphenyl)etheny...)
Show SMILES Oc1ccc(\C=C\c2cc(O)cc(O)c2)cc1
Show InChI InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+
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n/an/an/a 3.90n/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Binding affinity to amyloid beta (1 to 42) (unknown origin) by surface plasmon resonance assay


Bioorg Med Chem 26: 4693-4705 (2018)

More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50213021
PNG
(CHEBI:63621 | Fortovase | Invirase | Ro-31-8959 | ...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
Show InChI InChI=1/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+/s2
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n/an/an/a 4.10n/an/an/an/an/a



Universidad de Santiago de Compostela

Curated by ChEMBL


Assay Description
Binding affinity to Human immunodeficiency virus 1 protease by SPR biosensor interaction analysis at pH 4.1


Bioorg Med Chem 20: 4838-47 (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM50450015
PNG
(BMS-955176 | Bms-955176 | GSK-3532795)
Show SMILES CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(cc6)C(O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)NCCN1CCS(=O)(=O)CC1
Show InChI InChI=1S/C42H62N2O4S/c1-28(2)31-14-19-42(43-22-23-44-24-26-49(47,48)27-25-44)21-20-40(6)33(36(31)42)12-13-35-39(5)17-15-32(29-8-10-30(11-9-29)37(45)46)38(3,4)34(39)16-18-41(35,40)7/h8-11,15,31,33-36,43H,1,12-14,16-27H2,2-7H3,(H,45,46)/t31-,33+,34-,35+,36+,39-,40+,41+,42-/m0/s1
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n/an/an/a 4.30n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to HIV1 gag polyprotein V362I mutant containing viral like particle


J Med Chem 61: 7289-7313 (2018)

More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50485997
PNG
(CHEMBL2203379)
Show SMILES CN(C)c1ccc(cc1)-c1nc2ccc(F)nc2o1
Show InChI InChI=1S/C14H12FN3O/c1-18(2)10-5-3-9(4-6-10)13-16-11-7-8-12(15)17-14(11)19-13/h3-8H,1-2H3
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n/an/an/a 4.5n/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]DMAB from amyloid beta plaque in cortex homogenate isolated from Alzheimer disease patient after 90 mins by scintillation countin...


ACS Med Chem Lett 2: 498-502 (2011)

More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50484501
PNG
(CHEMBL1926771)
Show SMILES CN(CCF)c1ccc(\C=C\c2nc3ccccc3o2)cc1
Show InChI InChI=1S/C18H17FN2O/c1-21(13-12-19)15-9-6-14(7-10-15)8-11-18-20-16-4-2-3-5-17(16)22-18/h2-11H,12-13H2,1H3/b11-8+
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n/an/an/a 4.5n/an/an/an/an/a



Instituto Tecnol£gico e Nuclear

Curated by ChEMBL


Assay Description
Binding affinity to human amyloid beta (1 to 42) fibril by fluorescence intensity assay


Bioorg Med Chem 19: 7698-710 (2011)

More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50484500
PNG
(CHEMBL1926775)
Show SMILES CN(CCF)c1ccc(\C=C\c2nc3ccccc3n2C)cc1
Show InChI InChI=1S/C19H20FN3/c1-22(14-13-20)16-10-7-15(8-11-16)9-12-19-21-17-5-3-4-6-18(17)23(19)2/h3-12H,13-14H2,1-2H3/b12-9+
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n/an/an/a 5.20n/an/an/an/an/a



Instituto Tecnol£gico e Nuclear

Curated by ChEMBL


Assay Description
Binding affinity to human amyloid beta (1 to 42) fibril by fluorescence intensity assay


Bioorg Med Chem 19: 7698-710 (2011)

More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50067593
PNG
(CHEBI:44032 | Crixivan | INDINAVIR | Indinavir | L...)
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
Show InChI InChI=1/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+/s2
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n/an/an/a 5.5n/an/an/an/an/a



Universidad de Santiago de Compostela

Curated by ChEMBL


Assay Description
Binding affinity to Human immunodeficiency virus 1 protease by SPR biosensor interaction analysis at pH 4.1


Bioorg Med Chem 20: 4838-47 (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50484499
PNG
(CHEMBL1926770)
Show SMILES CN(CCF)c1ccc(\C=C/c2nc3ccccc3o2)cc1
Show InChI InChI=1S/C18H17FN2O/c1-21(13-12-19)15-9-6-14(7-10-15)8-11-18-20-16-4-2-3-5-17(16)22-18/h2-11H,12-13H2,1H3/b11-8-
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n/an/an/a 6n/an/an/an/an/a



Instituto Tecnol£gico e Nuclear

Curated by ChEMBL


Assay Description
Binding affinity to human amyloid beta (1 to 42) fibril by fluorescence intensity assay


Bioorg Med Chem 19: 7698-710 (2011)

More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50486005
PNG
(CHEMBL2203394)
Show SMILES [3H]C([3H])([3H])n1ccc2cc(ccc12)-c1nc2ccc(F)nc2o1
Show InChI InChI=1S/C15H10FN3O/c1-19-7-6-9-8-10(2-4-12(9)19)14-17-11-3-5-13(16)18-15(11)20-14/h2-8H,1H3/i1T3
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n/an/an/a 6.40n/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]DMAB from amyloid beta plaque in cortex homogenate isolated from Alzheimer disease patient after 90 mins by scintillation countin...


ACS Med Chem Lett 2: 498-502 (2011)

More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM50450015
PNG
(BMS-955176 | Bms-955176 | GSK-3532795)
Show SMILES CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(cc6)C(O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)NCCN1CCS(=O)(=O)CC1
Show InChI InChI=1S/C42H62N2O4S/c1-28(2)31-14-19-42(43-22-23-44-24-26-49(47,48)27-25-44)21-20-40(6)33(36(31)42)12-13-35-39(5)17-15-32(29-8-10-30(11-9-29)37(45)46)38(3,4)34(39)16-18-41(35,40)7/h8-11,15,31,33-36,43H,1,12-14,16-27H2,2-7H3,(H,45,46)/t31-,33+,34-,35+,36+,39-,40+,41+,42-/m0/s1
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n/an/an/a 6.5n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to HIV1 gag polyprotein V370A mutant containing viral like particle


J Med Chem 61: 7289-7313 (2018)

More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM1166
PNG
((4R,5S,6S,7R)-1,3-Bis{[4-(hydroxymethyl)phenyl]met...)
Show SMILES OCc1ccc(CN2[C@H](COc3ccccc3)[C@H](O)[C@@H](O)[C@@H](COc3ccccc3)N(Cc3ccc(CO)cc3)C2=O)cc1
Show InChI InChI=1/C35H38N2O7/c38-21-27-15-11-25(12-16-27)19-36-31(23-43-29-7-3-1-4-8-29)33(40)34(41)32(24-44-30-9-5-2-6-10-30)37(35(36)42)20-26-13-17-28(22-39)18-14-26/h1-18,31-34,38-41H,19-24H2/t31-,32-,33+,34+/s2
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n/an/an/a 7n/an/an/an/an/a



Universidad de Santiago de Compostela

Curated by ChEMBL


Assay Description
Binding affinity to Human immunodeficiency virus 1 protease by SPR biosensor interaction analysis at pH 7.4


Bioorg Med Chem 20: 4838-47 (2012)

More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50129793
PNG
(2-(4''-methylaminophenyl)-6-hydroxybenzothiazole |...)
Show SMILES CNc1ccc(cc1)-c1nc2ccc(O)cc2s1
Show InChI InChI=1S/C14H12N2OS/c1-15-10-4-2-9(3-5-10)14-16-12-7-6-11(17)8-13(12)18-14/h2-8,15,17H,1H3
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n/an/an/a 7.20n/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Binding affinity to beta amyloid plaque in human Alzheimer's disease brain tissue


J Med Chem 51: 148-58 (2008)

More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50481119
PNG
(AZD-2184 | CHEMBL570378)
Show SMILES CNc1ccc(cn1)-c1nc2ccc(O)cc2s1
Show InChI InChI=1S/C13H11N3OS/c1-14-12-5-2-8(7-15-12)13-16-10-4-3-9(17)6-11(10)18-13/h2-7,17H,1H3,(H,14,15)
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n/an/an/a 8.40n/an/an/an/an/a



University of Barcelona

Curated by ChEMBL


Assay Description
Displacement of [3H]PIB from human amyloid beta (1 to 40) fibrils after 3 hrs by liquid scintillation counting


J Nat Prod 80: 278-289 (2017)

More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50485994
PNG
(CHEMBL2203385)
Show SMILES Cn1ccc2cc(cnc12)-c1nc2ccc(F)nc2o1
Show InChI InChI=1S/C14H9FN4O/c1-19-5-4-8-6-9(7-16-12(8)19)13-17-10-2-3-11(15)18-14(10)20-13/h2-7H,1H3
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n/an/an/a 9.60n/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]DMAB from amyloid beta plaque in cortex homogenate isolated from Alzheimer disease patient after 90 mins by scintillation countin...


ACS Med Chem Lett 2: 498-502 (2011)

More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50485361
PNG
(CHEMBL105459)
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](C(C)C)C(=O)NC)C(C)C
Show InChI InChI=1S/C32H46N4O8/c1-19(2)23(29(39)33-5)35-31(41)27(43-17-21-13-9-7-10-14-21)25(37)26(38)28(44-18-22-15-11-8-12-16-22)32(42)36-24(20(3)4)30(40)34-6/h7-16,19-20,23-28,37-38H,17-18H2,1-6H3,(H,33,39)(H,34,40)(H,35,41)(H,36,42)/t23-,24-,25+,26+,27+,28+/m0/s1
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n/an/an/a 11n/an/an/an/an/a



Universidad de Santiago de Compostela

Curated by ChEMBL


Assay Description
Binding affinity to Human immunodeficiency virus 1 protease by SPR biosensor interaction analysis at pH 7.4


Bioorg Med Chem 20: 4838-47 (2012)

More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50484498
PNG
(CHEMBL1926769)
Show SMILES CN(CCF)c1ccc(\C=C\c2nc3ccccc3s2)cc1
Show InChI InChI=1S/C18H17FN2S/c1-21(13-12-19)15-9-6-14(7-10-15)8-11-18-20-16-4-2-3-5-17(16)22-18/h2-11H,12-13H2,1H3/b11-8+
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n/an/an/a 11n/an/an/an/an/a



Instituto Tecnol£gico e Nuclear

Curated by ChEMBL


Assay Description
Binding affinity to human amyloid beta (1 to 42) fibril by fluorescence intensity assay


Bioorg Med Chem 19: 7698-710 (2011)

More data for this
Ligand-Target Pair
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
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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n/an/an/a 14n/an/an/an/an/a



Universidad de Santiago de Compostela

Curated by ChEMBL


Assay Description
Binding affinity to Human immunodeficiency virus 1 protease by SPR biosensor interaction analysis at pH 7.4


Bioorg Med Chem 20: 4838-47 (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM50450016
PNG
(CHEMBL4163247)
Show SMILES CC(=C)[C@@H]1CCC2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(OC(=O)CC(C)(C)C(O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)C(O)=O
Show InChI InChI=1S/C36H56O6/c1-21(2)22-12-17-36(30(40)41)19-18-34(8)23(28(22)36)10-11-25-33(7)15-14-26(42-27(37)20-31(3,4)29(38)39)32(5,6)24(33)13-16-35(25,34)9/h22-26,28H,1,10-20H2,2-9H3,(H,38,39)(H,40,41)/t22-,23+,24-,25+,26?,28+,33-,34+,35+,36?/m0/s1
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n/an/an/a 15n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to HIV1 gag polyprotein V362I mutant containing viral like particle


J Med Chem 61: 7289-7313 (2018)

More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50484502
PNG
(CHEMBL1926768)
Show SMILES CN(CCF)c1ccc(\C=C/c2nc3ccccc3s2)cc1
Show InChI InChI=1S/C18H17FN2S/c1-21(13-12-19)15-9-6-14(7-10-15)8-11-18-20-16-4-2-3-5-17(16)22-18/h2-11H,12-13H2,1H3/b11-8-
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n/an/an/a 24n/an/an/an/an/a



Instituto Tecnol£gico e Nuclear

Curated by ChEMBL


Assay Description
Binding affinity to human amyloid beta (1 to 42) fibril by fluorescence intensity assay


Bioorg Med Chem 19: 7698-710 (2011)

More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM50450015
PNG
(BMS-955176 | Bms-955176 | GSK-3532795)
Show SMILES CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(cc6)C(O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)NCCN1CCS(=O)(=O)CC1
Show InChI InChI=1S/C42H62N2O4S/c1-28(2)31-14-19-42(43-22-23-44-24-26-49(47,48)27-25-44)21-20-40(6)33(36(31)42)12-13-35-39(5)17-15-32(29-8-10-30(11-9-29)37(45)46)38(3,4)34(39)16-18-41(35,40)7/h8-11,15,31,33-36,43H,1,12-14,16-27H2,2-7H3,(H,45,46)/t31-,33+,34-,35+,36+,39-,40+,41+,42-/m0/s1
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n/an/an/a 34n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to HIV1 gag polyprotein delta V370 mutant containing viral like particle


J Med Chem 61: 7289-7313 (2018)

More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50061306
PNG
((3S,4aS,8aS)-2-[(2R,3R)-2-Hydroxy-3-(3-hydroxy-2-m...)
Show SMILES Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
Show InChI InChI=1/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/s2
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n/an/an/a 38n/an/an/an/an/a



Universidad de Santiago de Compostela

Curated by ChEMBL


Assay Description
Binding affinity to Human immunodeficiency virus 1 protease by SPR biosensor interaction analysis at pH 4.1


Bioorg Med Chem 20: 4838-47 (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50490495
PNG
(CHEMBL2326893)
Show SMILES CCN(CC)CCCC(C)Nc1c2ccc(I)cc2nc2ccc(OC)cc12
Show InChI InChI=1S/C23H30IN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26)
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n/an/an/a 48n/an/an/an/an/a



Nagasaki University

Curated by ChEMBL


Assay Description
Binding affinity to amyloid beta aggregate (unknown origin) by centrifugation method


Eur J Med Chem 60: 469-78 (2013)

More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM50450016
PNG
(CHEMBL4163247)
Show SMILES CC(=C)[C@@H]1CCC2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(OC(=O)CC(C)(C)C(O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)C(O)=O
Show InChI InChI=1S/C36H56O6/c1-21(2)22-12-17-36(30(40)41)19-18-34(8)23(28(22)36)10-11-25-33(7)15-14-26(42-27(37)20-31(3,4)29(38)39)32(5,6)24(33)13-16-35(25,34)9/h22-26,28H,1,10-20H2,2-9H3,(H,38,39)(H,40,41)/t22-,23+,24-,25+,26?,28+,33-,34+,35+,36?/m0/s1
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n/an/an/a 49n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to HIV1 gag polyprotein V370A mutant containing viral like particle


J Med Chem 61: 7289-7313 (2018)

More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM50450015
PNG
(BMS-955176 | Bms-955176 | GSK-3532795)
Show SMILES CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(cc6)C(O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)NCCN1CCS(=O)(=O)CC1
Show InChI InChI=1S/C42H62N2O4S/c1-28(2)31-14-19-42(43-22-23-44-24-26-49(47,48)27-25-44)21-20-40(6)33(36(31)42)12-13-35-39(5)17-15-32(29-8-10-30(11-9-29)37(45)46)38(3,4)34(39)16-18-41(35,40)7/h8-11,15,31,33-36,43H,1,12-14,16-27H2,2-7H3,(H,45,46)/t31-,33+,34-,35+,36+,39-,40+,41+,42-/m0/s1
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n/an/an/a 98n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to HIV1 gag polyprotein A364V mutant containing viral like particle


J Med Chem 61: 7289-7313 (2018)

More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50368642
PNG
(ACETYLPEPSTATIN)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C(C)C)C(C)C)[C@@H](O)CC(O)=O
Show InChI InChI=1/C31H57N5O9/c1-15(2)11-21(35-30(44)28(18(7)8)36-31(45)27(17(5)6)33-20(10)37)23(38)13-25(40)32-19(9)29(43)34-22(12-16(3)4)24(39)14-26(41)42/h15-19,21-24,27-28,38-39H,11-14H2,1-10H3,(H,32,40)(H,33,37)(H,34,43)(H,35,44)(H,36,45)(H,41,42)/t19-,21-,22-,23-,24-,27-,28-/s2
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n/an/an/a 208n/an/an/an/an/a



Universidad de Santiago de Compostela

Curated by ChEMBL


Assay Description
Binding affinity to Human immunodeficiency virus 1 protease by SPR biosensor interaction analysis at pH 4.1


Bioorg Med Chem 20: 4838-47 (2012)

More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM195591
PNG
(US9216974,Resorufin | US9333197, Resorufin)
Show SMILES Oc1ccc2nc3ccc(=O)cc3oc2c1
Show InChI InChI=1S/C12H7NO3/c14-7-1-3-9-11(5-7)16-12-6-8(15)2-4-10(12)13-9/h1-6,14H
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US Patent
n/an/an/a 225n/an/an/an/an/a



Washington University

US Patent


Assay Description
To determine the Ki values, fixed brain tissues prepared from 15-month-old Tg2576 mice (N=5) will be incubated for 30 min with 1 μM methoxy-X34 ...


US Patent US9216974 (2015)


BindingDB Entry DOI: 10.7270/Q2WD3ZCG
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM50450016
PNG
(CHEMBL4163247)
Show SMILES CC(=C)[C@@H]1CCC2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(OC(=O)CC(C)(C)C(O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)C(O)=O
Show InChI InChI=1S/C36H56O6/c1-21(2)22-12-17-36(30(40)41)19-18-34(8)23(28(22)36)10-11-25-33(7)15-14-26(42-27(37)20-31(3,4)29(38)39)32(5,6)24(33)13-16-35(25,34)9/h22-26,28H,1,10-20H2,2-9H3,(H,38,39)(H,40,41)/t22-,23+,24-,25+,26?,28+,33-,34+,35+,36?/m0/s1
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n/an/an/a 259n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to HIV1 gag polyprotein delta V370 mutant containing viral like particle


J Med Chem 61: 7289-7313 (2018)

More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50103964
PNG
(CHEMBL3593932)
Show SMILES [O-][N+](=O)c1ccc(\C=C\C=C2/C(=O)N(Cc3ccc(OCCF)cc3)c3ccccc23)cc1
Show InChI InChI=1S/C26H21FN2O4/c27-16-17-33-22-14-10-20(11-15-22)18-28-25-7-2-1-5-23(25)24(26(28)30)6-3-4-19-8-12-21(13-9-19)29(31)32/h1-15H,16-18H2/b4-3+,24-6-
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n/an/an/a 271n/an/an/an/an/a



Washington University

Curated by ChEMBL


Assay Description
Binding affinity amyloid beta (1 to 42) (unknown origin) expressed in Escherichia coli after 1 hr by scintillation counting


J Med Chem 58: 6002-17 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00571
BindingDB Entry DOI: 10.7270/Q24Q7WRC
More data for this
Ligand-Target Pair
ATP-dependent Clp protease proteolytic subunit


(Escherichia coli (strain K12))
BDBM50028480
PNG
(CHEMBL3342324)
Show SMILES C\C=C\C=C\C=C\C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1COC(=O)[C@@H]2C[C@@H](C)CN2C(=O)[C@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@@H]2CCCN2C1=O
Show InChI InChI=1/C38H50N6O8/c1-6-7-8-9-13-18-32(45)40-28(21-27-15-11-10-12-16-27)34(47)41-29-23-52-38(51)31-20-24(2)22-44(31)35(48)25(3)39-33(46)26(4)42(5)37(50)30-17-14-19-43(30)36(29)49/h6-13,15-16,18,24-26,28-31H,14,17,19-23H2,1-5H3,(H,39,46)(H,40,45)(H,41,47)/b7-6+,9-8+,18-13+/t24-,25+,26+,28+,29+,30+,31+/s2
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n/an/an/a 300n/an/an/an/an/a



University of Toronto

Curated by ChEMBL


Assay Description
Activation of Escherichia coli ClpP by ITC method


J Nat Prod 77: 2170-81 (2014)


Article DOI: 10.1021/np500158q
BindingDB Entry DOI: 10.7270/Q22R3T71
More data for this
Ligand-Target Pair
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