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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 264.3
BDBM17747
Purchase
Wt: 266.2
BDBM108083
Purchase
Wt: 199.2
BDBM50012855
Purchase
Wt: 244.2
BDBM50389291
Wt: 259.3
BDBM50389292
Wt: 254.3
BDBM50389293
Wt: 258.3
BDBM50389298
Wt: 259.2
BDBM170550
Wt: 271.1
BDBM170555
Wt: 272.1
BDBM170559
Wt: 257.2
BDBM170569
Wt: 266.2
BDBM50104115
Purchase
Wt: 262.3
BDBM50104116
Wt: 265.3
BDBM50103966
Wt: 247.2
BDBM50103929
Purchase
Displayed 1 to 15 (of 183 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 56 hits in this display   
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
Tau


(Homo sapiens (Human))
BDBM50104116
PNG
(CHEMBL3593918)
Show SMILES Nc1ccc(\C=C\C=C2/C(=O)Nc3ccccc23)cc1
Show InChI InChI=1S/C17H14N2O/c18-13-10-8-12(9-11-13)4-3-6-15-14-5-1-2-7-16(14)19-17(15)20/h1-11H,18H2,(H,19,20)/b4-3+,15-6-
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38n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of Thio-T from human recombinant tau (243 to 375) expressed in Escherichia coli BL21(DE3)RIL after 1.5 hrs by fluorescence assay


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
Beta amyloid A4 protein


(Homo sapiens (human))
BDBM50103966
PNG
(CHEMBL3593893)
Show SMILES CN(C)c1ccc(\C=C2/C(=O)Nc3ncccc23)cc1
Show InChI InChI=1S/C16H15N3O/c1-19(2)12-7-5-11(6-8-12)10-14-13-4-3-9-17-15(13)18-16(14)20/h3-10H,1-2H3,(H,17,18,20)/b14-10-
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40n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of Thio-T from amyloid beta (1 to 42) (unknown origin) expressed in Escherichia coli after 1.5 hrs by fluorescence assay


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
Alpha-synuclein


(Homo sapiens (Human))
BDBM50104116
PNG
(CHEMBL3593918)
Show SMILES Nc1ccc(\C=C\C=C2/C(=O)Nc3ccccc23)cc1
Show InChI InChI=1S/C17H14N2O/c18-13-10-8-12(9-11-13)4-3-6-15-14-5-1-2-7-16(14)19-17(15)20/h1-11H,18H2,(H,19,20)/b4-3+,15-6-
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45n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of Thio-T from recombinant alpha-synuclein (unknown origin) expressed in Escherichia coli after 1.5 hrs by fluorescence assay


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
Beta amyloid A4 protein


(Homo sapiens (human))
BDBM50104116
PNG
(CHEMBL3593918)
Show SMILES Nc1ccc(\C=C\C=C2/C(=O)Nc3ccccc23)cc1
Show InChI InChI=1S/C17H14N2O/c18-13-10-8-12(9-11-13)4-3-6-15-14-5-1-2-7-16(14)19-17(15)20/h1-11H,18H2,(H,19,20)/b4-3+,15-6-
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51n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of Thio-T from amyloid beta (1 to 42) (unknown origin) expressed in Escherichia coli after 1.5 hrs by fluorescence assay


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
Alpha-synuclein


(Homo sapiens (Human))
BDBM17747
PNG
((3Z)-3-{[4-(dimethylamino)phenyl]methylidene}-2,3-...)
Show SMILES CN(C)c1ccc(\C=C2/C(=O)Nc3ccccc23)cc1
Show InChI InChI=1S/C17H16N2O/c1-19(2)13-9-7-12(8-10-13)11-15-14-5-3-4-6-16(14)18-17(15)20/h3-11H,1-2H3,(H,18,20)/b15-11-
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84n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of Thio-T from recombinant alpha-synuclein (unknown origin) expressed in Escherichia coli after 1.5 hrs by fluorescence assay


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
Beta amyloid A4 protein


(Homo sapiens (human))
BDBM17747
PNG
((3Z)-3-{[4-(dimethylamino)phenyl]methylidene}-2,3-...)
Show SMILES CN(C)c1ccc(\C=C2/C(=O)Nc3ccccc23)cc1
Show InChI InChI=1S/C17H16N2O/c1-19(2)13-9-7-12(8-10-13)11-15-14-5-3-4-6-16(14)18-17(15)20/h3-11H,1-2H3,(H,18,20)/b15-11-
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92n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of Thio-T from amyloid beta (1 to 42) (unknown origin) expressed in Escherichia coli after 1.5 hrs by fluorescence assay


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
Alpha-synuclein


(Homo sapiens (Human))
BDBM50389291
PNG
(CHEMBL1976750)
Show SMILES [O-][N+](=O)c1ccc2Nc3ccccc3Sc2c1
Show InChI InChI=1S/C12H8N2O2S/c15-14(16)8-5-6-10-12(7-8)17-11-4-2-1-3-9(11)13-10/h1-7,13H
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117n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity to human alpha-synuclein expressed in Escherichia coli BL21 (DE3) cells after 1 hr by thioflavin T fluorescence assay


Bioorg Med Chem 20: 4625-34 (2012)


Article DOI: 10.1016/j.bmc.2012.06.023
BindingDB Entry DOI: 10.7270/Q25B03J1
More data for this
Ligand-Target Pair
Alpha-synuclein


(Homo sapiens (Human))
BDBM50389292
PNG
(CHEMBL2063785)
Show SMILES COc1ccc2Nc3ccc(OC)cc3Sc2c1
Show InChI InChI=1S/C14H13NO2S/c1-16-9-3-5-11-13(7-9)18-14-8-10(17-2)4-6-12(14)15-11/h3-8,15H,1-2H3
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122n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity to human alpha-synuclein expressed in Escherichia coli BL21 (DE3) cells after 1 hr by thioflavin T fluorescence assay


Bioorg Med Chem 20: 4625-34 (2012)


Article DOI: 10.1016/j.bmc.2012.06.023
BindingDB Entry DOI: 10.7270/Q25B03J1
More data for this
Ligand-Target Pair
Alpha-synuclein


(Homo sapiens (Human))
BDBM50103966
PNG
(CHEMBL3593893)
Show SMILES CN(C)c1ccc(\C=C2/C(=O)Nc3ncccc23)cc1
Show InChI InChI=1S/C16H15N3O/c1-19(2)12-7-5-11(6-8-12)10-14-13-4-3-9-17-15(13)18-16(14)20/h3-10H,1-2H3,(H,17,18,20)/b14-10-
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124n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of Thio-T from recombinant alpha-synuclein (unknown origin) expressed in Escherichia coli after 1.5 hrs by fluorescence assay


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
Tau


(Homo sapiens (Human))
BDBM50103966
PNG
(CHEMBL3593893)
Show SMILES CN(C)c1ccc(\C=C2/C(=O)Nc3ncccc23)cc1
Show InChI InChI=1S/C16H15N3O/c1-19(2)12-7-5-11(6-8-12)10-14-13-4-3-9-17-15(13)18-16(14)20/h3-10H,1-2H3,(H,17,18,20)/b14-10-
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191n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of Thio-T from human recombinant tau (243 to 375) expressed in Escherichia coli BL21(DE3)RIL after 1.5 hrs by fluorescence assay


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
Alpha-synuclein


(Homo sapiens (Human))
BDBM50103929
PNG
(CHEMBL3593901)
Show SMILES O=C1Nc2ccccc2\C1=C\C=C\c1ccccc1
Show InChI InChI=1S/C17H13NO/c19-17-15(14-10-4-5-12-16(14)18-17)11-6-9-13-7-2-1-3-8-13/h1-12H,(H,18,19)/b9-6+,15-11-
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207n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of Thio-T from recombinant alpha-synuclein (unknown origin) expressed in Escherichia coli after 1.5 hrs by fluorescence assay


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
Tau


(Homo sapiens (Human))
BDBM17747
PNG
((3Z)-3-{[4-(dimethylamino)phenyl]methylidene}-2,3-...)
Show SMILES CN(C)c1ccc(\C=C2/C(=O)Nc3ccccc23)cc1
Show InChI InChI=1S/C17H16N2O/c1-19(2)13-9-7-12(8-10-13)11-15-14-5-3-4-6-16(14)18-17(15)20/h3-11H,1-2H3,(H,18,20)/b15-11-
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262n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of Thio-T from human recombinant tau (243 to 375) expressed in Escherichia coli BL21(DE3)RIL after 1.5 hrs by fluorescence assay


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
Beta amyloid A4 protein


(Homo sapiens (human))
BDBM50103929
PNG
(CHEMBL3593901)
Show SMILES O=C1Nc2ccccc2\C1=C\C=C\c1ccccc1
Show InChI InChI=1S/C17H13NO/c19-17-15(14-10-4-5-12-16(14)18-17)11-6-9-13-7-2-1-3-8-13/h1-12H,(H,18,19)/b9-6+,15-11-
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267n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of Thio-T from amyloid beta (1 to 42) (unknown origin) expressed in Escherichia coli after 1.5 hrs by fluorescence assay


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
Beta amyloid A4 protein


(Homo sapiens (human))
BDBM108083
PNG
(3-(4-nitrobenzylidene)indolin-2-one (Compound 24))
Show SMILES [O-][N+](=O)c1ccc(\C=C2/C(=O)Nc3ccccc23)cc1
Show InChI InChI=1S/C15H10N2O3/c18-15-13(12-3-1-2-4-14(12)16-15)9-10-5-7-11(8-6-10)17(19)20/h1-9H,(H,16,18)/b13-9-
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325n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of Thio-T from amyloid beta (1 to 42) (unknown origin) expressed in Escherichia coli after 1.5 hrs by fluorescence assay


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
Alpha-synuclein


(Homo sapiens (Human))
BDBM50389293
PNG
(CHEMBL2063786)
Show SMILES COc1ccc2Nc3ccc(cc3Sc2c1)C#N
Show InChI InChI=1S/C14H10N2OS/c1-17-10-3-5-12-14(7-10)18-13-6-9(8-15)2-4-11(13)16-12/h2-7,16H,1H3
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346n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity to human alpha-synuclein expressed in Escherichia coli BL21 (DE3) cells after 1 hr by thioflavin T fluorescence assay


Bioorg Med Chem 20: 4625-34 (2012)


Article DOI: 10.1016/j.bmc.2012.06.023
BindingDB Entry DOI: 10.7270/Q25B03J1
More data for this
Ligand-Target Pair
Alpha-synuclein


(Homo sapiens (Human))
BDBM108083
PNG
(3-(4-nitrobenzylidene)indolin-2-one (Compound 24))
Show SMILES [O-][N+](=O)c1ccc(\C=C2/C(=O)Nc3ccccc23)cc1
Show InChI InChI=1S/C15H10N2O3/c18-15-13(12-3-1-2-4-14(12)16-15)9-10-5-7-11(8-6-10)17(19)20/h1-9H,(H,16,18)/b13-9-
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347n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of Thio-T from recombinant alpha-synuclein (unknown origin) expressed in Escherichia coli after 1.5 hrs by fluorescence assay


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
Tau


(Homo sapiens (Human))
BDBM108083
PNG
(3-(4-nitrobenzylidene)indolin-2-one (Compound 24))
Show SMILES [O-][N+](=O)c1ccc(\C=C2/C(=O)Nc3ccccc23)cc1
Show InChI InChI=1S/C15H10N2O3/c18-15-13(12-3-1-2-4-14(12)16-15)9-10-5-7-11(8-6-10)17(19)20/h1-9H,(H,16,18)/b13-9-
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363n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of Thio-T from human recombinant tau (243 to 375) expressed in Escherichia coli BL21(DE3)RIL after 1.5 hrs by fluorescence assay


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
Beta amyloid A4 protein


(Homo sapiens (human))
BDBM50104115
PNG
(CHEMBL3593919)
Show SMILES [O-][N+](=O)c1ccc(\C=C2\C(=O)Nc3ccccc23)cc1
Show InChI InChI=1S/C15H10N2O3/c18-15-13(12-3-1-2-4-14(12)16-15)9-10-5-7-11(8-6-10)17(19)20/h1-9H,(H,16,18)/b13-9+
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439n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of Thio-T from amyloid beta (1 to 42) (unknown origin) expressed in Escherichia coli after 1.5 hrs by fluorescence assay


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
Alpha-synuclein


(Homo sapiens (Human))
BDBM50012855
PNG
(10H-Phenothiazin | 10H-phenothiazine | CHEMBL828 |...)
Show SMILES N1c2ccccc2Sc2ccccc12
Show InChI InChI=1S/C12H9NS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-8,13H
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>500n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity to human alpha-synuclein expressed in Escherichia coli BL21 (DE3) cells after 1 hr by thioflavin T fluorescence assay


Bioorg Med Chem 20: 4625-34 (2012)


Article DOI: 10.1016/j.bmc.2012.06.023
BindingDB Entry DOI: 10.7270/Q25B03J1
More data for this
Ligand-Target Pair
Alpha-synuclein


(Homo sapiens (Human))
BDBM50389298
PNG
(CHEMBL2063791)
Show SMILES COc1ccc2N(C)c3ccc(N)cc3Sc2c1
Show InChI InChI=1S/C14H14N2OS/c1-16-11-5-3-9(15)7-13(11)18-14-8-10(17-2)4-6-12(14)16/h3-8H,15H2,1-2H3
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>500n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity to human alpha-synuclein expressed in Escherichia coli BL21 (DE3) cells after 1 hr by thioflavin T fluorescence assay


Bioorg Med Chem 20: 4625-34 (2012)


Article DOI: 10.1016/j.bmc.2012.06.023
BindingDB Entry DOI: 10.7270/Q25B03J1
More data for this
Ligand-Target Pair
Alpha-synuclein


(Homo sapiens (Human))
BDBM170555
PNG
(US9085549, 62)
Show SMILES Oc1ccc(cc1O)-c1ccc(Br)s1
Show InChI InChI=1S/C10H7BrO2S/c11-10-4-3-9(14-10)6-1-2-7(12)8(13)5-6/h1-5,12-13H
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506n/an/an/an/an/an/a7.4n/a



PROTEOTECH INC

US Patent


Assay Description
The compounds prepared in the preceding examples were found to bind with high affinity to α-synuclein aggregates/fibrils that are found in the h...


US Patent US9085549 (2015)


BindingDB Entry DOI: 10.7270/Q2WD3Z9K
More data for this
Ligand-Target Pair
Tau


(Homo sapiens (Human))
BDBM50103929
PNG
(CHEMBL3593901)
Show SMILES O=C1Nc2ccccc2\C1=C\C=C\c1ccccc1
Show InChI InChI=1S/C17H13NO/c19-17-15(14-10-4-5-12-16(14)18-17)11-6-9-13-7-2-1-3-8-13/h1-12H,(H,18,19)/b9-6+,15-11-
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522n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of Thio-T from human recombinant tau (243 to 375) expressed in Escherichia coli BL21(DE3)RIL after 1.5 hrs by fluorescence assay


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
Tau


(Homo sapiens (Human))
BDBM50104115
PNG
(CHEMBL3593919)
Show SMILES [O-][N+](=O)c1ccc(\C=C2\C(=O)Nc3ccccc23)cc1
Show InChI InChI=1S/C15H10N2O3/c18-15-13(12-3-1-2-4-14(12)16-15)9-10-5-7-11(8-6-10)17(19)20/h1-9H,(H,16,18)/b13-9+
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529n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of Thio-T from human recombinant tau (243 to 375) expressed in Escherichia coli BL21(DE3)RIL after 1.5 hrs by fluorescence assay


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
Alpha-synuclein


(Homo sapiens (Human))
BDBM50104115
PNG
(CHEMBL3593919)
Show SMILES [O-][N+](=O)c1ccc(\C=C2\C(=O)Nc3ccccc23)cc1
Show InChI InChI=1S/C15H10N2O3/c18-15-13(12-3-1-2-4-14(12)16-15)9-10-5-7-11(8-6-10)17(19)20/h1-9H,(H,16,18)/b13-9+
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622n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of Thio-T from recombinant alpha-synuclein (unknown origin) expressed in Escherichia coli after 1.5 hrs by fluorescence assay


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
Alpha-synuclein


(Homo sapiens (Human))
BDBM170559
PNG
(US9085549, 69)
Show SMILES Oc1ccc(cc1O)-c1ncc(Br)s1
Show InChI InChI=1S/C9H6BrNO2S/c10-8-4-11-9(14-8)5-1-2-6(12)7(13)3-5/h1-4,12-13H
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765n/an/an/an/an/an/a7.4n/a



PROTEOTECH INC

US Patent


Assay Description
The compounds prepared in the preceding examples were found to bind with high affinity to α-synuclein aggregates/fibrils that are found in the h...


US Patent US9085549 (2015)


BindingDB Entry DOI: 10.7270/Q2WD3Z9K
More data for this
Ligand-Target Pair
Alpha-synuclein


(Homo sapiens (Human))
BDBM170569
PNG
(US9085549, 89)
Show SMILES Oc1ccc(Cc2cc(O)c(O)cc2C#N)cc1O
Show InChI InChI=1S/C14H11NO4/c15-7-10-6-14(19)13(18)5-9(10)3-8-1-2-11(16)12(17)4-8/h1-2,4-6,16-19H,3H2
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1.20E+3n/an/an/an/an/an/a7.4n/a



PROTEOTECH INC

US Patent


Assay Description
The compounds prepared in the preceding examples were found to bind with high affinity to α-synuclein aggregates/fibrils that are found in the h...


US Patent US9085549 (2015)


BindingDB Entry DOI: 10.7270/Q2WD3Z9K
More data for this
Ligand-Target Pair
Alpha-synuclein


(Homo sapiens (Human))
BDBM170550
PNG
(US9085549, 54)
Show SMILES Oc1ccc(cc1O)-c1nc2cc(O)c(O)cc2o1
Show InChI InChI=1S/C13H9NO5/c15-8-2-1-6(3-9(8)16)13-14-7-4-10(17)11(18)5-12(7)19-13/h1-5,15-18H
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1.64E+3n/an/an/an/an/an/a7.4n/a



PROTEOTECH INC

US Patent


Assay Description
The compounds prepared in the preceding examples were found to bind with high affinity to α-synuclein aggregates/fibrils that are found in the h...


US Patent US9085549 (2015)


BindingDB Entry DOI: 10.7270/Q2WD3Z9K
More data for this
Ligand-Target Pair
DOPAMINE


(RAT)
BDBM50012855
PNG
(10H-Phenothiazin | 10H-phenothiazine | CHEMBL828 |...)
Show SMILES N1c2ccccc2Sc2ccccc12
Show InChI InChI=1S/C12H9NS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-8,13H
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>1.00E+4n/an/an/an/an/an/an/an/a



Université Catholique de Louvain

Curated by PDSP Ki Database




Life Sci 37: 1971-83 (1985)


BindingDB Entry DOI: 10.7270/Q2HX1B5B
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50012855
PNG
(10H-Phenothiazin | 10H-phenothiazine | CHEMBL828 |...)
Show SMILES N1c2ccccc2Sc2ccccc12
Show InChI InChI=1S/C12H9NS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-8,13H
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>1.00E+4n/an/an/an/an/an/an/an/a



Université Catholique de Louvain

Curated by PDSP Ki Database




Life Sci 37: 1971-83 (1985)


BindingDB Entry DOI: 10.7270/Q2HX1B5B
More data for this
Ligand-Target Pair
NADPH oxidase 1


(Homo sapiens)
BDBM50012855
PNG
(10H-Phenothiazin | 10H-phenothiazine | CHEMBL828 |...)
Show SMILES N1c2ccccc2Sc2ccccc12
Show InChI InChI=1S/C12H9NS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-8,13H
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n/an/a 349n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Data Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institut...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2MP51QT
More data for this
Ligand-Target Pair
NADPH oxidase 1


(Homo sapiens)
BDBM50012855
PNG
(10H-Phenothiazin | 10H-phenothiazine | CHEMBL828 |...)
Show SMILES N1c2ccccc2Sc2ccccc12
Show InChI InChI=1S/C12H9NS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-8,13H
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n/an/a 369n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Data Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institut...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2KK998G
More data for this
Ligand-Target Pair
Alpha-synuclein


(Homo sapiens (Human))
BDBM50389291
PNG
(CHEMBL1976750)
Show SMILES [O-][N+](=O)c1ccc2Nc3ccccc3Sc2c1
Show InChI InChI=1S/C12H8N2O2S/c15-14(16)8-5-6-10-12(7-8)17-11-4-2-1-3-9(11)13-10/h1-7,13H
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n/an/a 485n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity to human alpha-synuclein expressed in Escherichia coli BL21 (DE3) cells after 1 hr by thioflavin T fluorescence assay


Bioorg Med Chem 20: 4625-34 (2012)


Article DOI: 10.1016/j.bmc.2012.06.023
BindingDB Entry DOI: 10.7270/Q25B03J1
More data for this
Ligand-Target Pair
Alpha-synuclein


(Homo sapiens (Human))
BDBM50389292
PNG
(CHEMBL2063785)
Show SMILES COc1ccc2Nc3ccc(OC)cc3Sc2c1
Show InChI InChI=1S/C14H13NO2S/c1-16-9-3-5-11-13(7-9)18-14-8-10(17-2)4-6-12(14)15-11/h3-8,15H,1-2H3
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n/an/a 507n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity to human alpha-synuclein expressed in Escherichia coli BL21 (DE3) cells after 1 hr by thioflavin T fluorescence assay


Bioorg Med Chem 20: 4625-34 (2012)


Article DOI: 10.1016/j.bmc.2012.06.023
BindingDB Entry DOI: 10.7270/Q25B03J1
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 1


(Mus musculus)
BDBM17747
PNG
((3Z)-3-{[4-(dimethylamino)phenyl]methylidene}-2,3-...)
Show SMILES CN(C)c1ccc(\C=C2/C(=O)Nc3ccccc23)cc1
Show InChI InChI=1S/C17H16N2O/c1-19(2)13-9-7-12(8-10-13)11-15-14-5-3-4-6-16(14)18-17(15)20/h3-11H,1-2H3,(H,18,20)/b15-11-
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n/an/a 800n/an/an/an/an/an/a



SUGEN, Inc.

Curated by ChEMBL


Assay Description
Concentration required to achieve 50% inhibition of tyrosine phosphorylation on murine VEGF receptor (FLK-1 RTK).


J Med Chem 41: 2588-603 (1998)


Article DOI: 10.1021/jm980123i
BindingDB Entry DOI: 10.7270/Q2G73CTT
More data for this
Ligand-Target Pair
Cyclooxygenase


(RAT)
BDBM50012855
PNG
(10H-Phenothiazin | 10H-phenothiazine | CHEMBL828 |...)
Show SMILES N1c2ccccc2Sc2ccccc12
Show InChI InChI=1S/C12H9NS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-8,13H
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n/an/a 940n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
In vitro inhibition of Prostaglandin G/H synthase pathway in rat basophilic leukemia (RBL-1) cells


J Med Chem 33: 2019-24 (1990)


Article DOI: 10.1021/jm00169a035
BindingDB Entry DOI: 10.7270/Q2G73F9X
More data for this
Ligand-Target Pair
Chorismate mutase (MTB CM)


(Mycobacterium tuberculosis H37Rv)
BDBM108083
PNG
(3-(4-nitrobenzylidene)indolin-2-one (Compound 24))
Show SMILES [O-][N+](=O)c1ccc(\C=C2/C(=O)Nc3ccccc23)cc1
Show InChI InChI=1S/C15H10N2O3/c18-15-13(12-3-1-2-4-14(12)16-15)9-10-5-7-11(8-6-10)17(19)20/h1-9H,(H,16,18)/b13-9-
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n/an/a 1.01E+3n/an/an/an/an/a37



Birla Institute of Technology & Science-Pilani, Hyderabad Campus, Shameerpet, R.R. District, Hyderabad, Andhra Pradesh, 500078, India



Assay Description
The reaction was initiated by the addition of 150pmoles of enzyme to a mixture of inhibitor (40µM, 20 µM, 10 µM, 5 µM, 1 µM ...


Chem Biol Drug Des 83: 498-506 (2014)


Article DOI: 10.1111/cbdd.12265
BindingDB Entry DOI: 10.7270/Q2F76B65
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Rattus norvegicus)
BDBM50012855
PNG
(10H-Phenothiazin | 10H-phenothiazine | CHEMBL828 |...)
Show SMILES N1c2ccccc2Sc2ccccc12
Show InChI InChI=1S/C12H9NS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-8,13H
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n/an/a 1.40E+3n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
In vitro inhibition of 5-lipoxygenase pathway in rat basophilic leukemia (RBL-1) cells


J Med Chem 33: 2019-24 (1990)


Article DOI: 10.1021/jm00169a035
BindingDB Entry DOI: 10.7270/Q2G73F9X
More data for this
Ligand-Target Pair
Alpha-synuclein


(Homo sapiens (Human))
BDBM50389293
PNG
(CHEMBL2063786)
Show SMILES COc1ccc2Nc3ccc(cc3Sc2c1)C#N
Show InChI InChI=1S/C14H10N2OS/c1-17-10-3-5-12-14(7-10)18-13-6-9(8-15)2-4-11(13)16-12/h2-7,16H,1H3
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n/an/a 1.44E+3n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity to human alpha-synuclein expressed in Escherichia coli BL21 (DE3) cells after 1 hr by thioflavin T fluorescence assay


Bioorg Med Chem 20: 4625-34 (2012)


Article DOI: 10.1016/j.bmc.2012.06.023
BindingDB Entry DOI: 10.7270/Q25B03J1
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (human))
BDBM17747
PNG
((3Z)-3-{[4-(dimethylamino)phenyl]methylidene}-2,3-...)
Show SMILES CN(C)c1ccc(\C=C2/C(=O)Nc3ccccc23)cc1
Show InChI InChI=1S/C17H16N2O/c1-19(2)13-9-7-12(8-10-13)11-15-14-5-3-4-6-16(14)18-17(15)20/h3-11H,1-2H3,(H,18,20)/b15-11-
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n/an/a 3.70E+3n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of PDGFRbeta in human SF539 cells assessed as inhibition of PDGFR-BB-induced tyrosine phosphorylation incubated for 60 mins prior to EGF-a...


Bioorg Med Chem 21: 1857-64 (2013)


Article DOI: 10.1016/j.bmc.2013.01.040
BindingDB Entry DOI: 10.7270/Q2NS0W97
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (human))
BDBM17747
PNG
((3Z)-3-{[4-(dimethylamino)phenyl]methylidene}-2,3-...)
Show SMILES CN(C)c1ccc(\C=C2/C(=O)Nc3ccccc23)cc1
Show InChI InChI=1S/C17H16N2O/c1-19(2)13-9-7-12(8-10-13)11-15-14-5-3-4-6-16(14)18-17(15)20/h3-11H,1-2H3,(H,18,20)/b15-11-
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n/an/a 3.70E+3n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of PDGFRbeta phosphorylation in human SF539 cells after 10 mins by FLISA


Bioorg Med Chem 18: 3575-87 (2010)


Article DOI: 10.1016/j.bmc.2010.03.052
BindingDB Entry DOI: 10.7270/Q2V69JRB
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (human))
BDBM17747
PNG
((3Z)-3-{[4-(dimethylamino)phenyl]methylidene}-2,3-...)
Show SMILES CN(C)c1ccc(\C=C2/C(=O)Nc3ccccc23)cc1
Show InChI InChI=1S/C17H16N2O/c1-19(2)13-9-7-12(8-10-13)11-15-14-5-3-4-6-16(14)18-17(15)20/h3-11H,1-2H3,(H,18,20)/b15-11-
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n/an/a 3.75E+3n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of PDGFRbeta in human SF539 cells by phosphotyrosine cell-based ELISA


J Med Chem 53: 1563-78 (2010)


Article DOI: 10.1021/jm9011142
BindingDB Entry DOI: 10.7270/Q2SX6F6D
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (human))
BDBM17747
PNG
((3Z)-3-{[4-(dimethylamino)phenyl]methylidene}-2,3-...)
Show SMILES CN(C)c1ccc(\C=C2/C(=O)Nc3ccccc23)cc1
Show InChI InChI=1S/C17H16N2O/c1-19(2)13-9-7-12(8-10-13)11-15-14-5-3-4-6-16(14)18-17(15)20/h3-11H,1-2H3,(H,18,20)/b15-11-
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n/an/a 3.75E+3n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of PDGFRbeta tyrosine kinase activity in PDGF-BB-stimulated human SF-539 cells after 60 mins by ELISA


Bioorg Med Chem 20: 910-4 (2012)


Article DOI: 10.1016/j.bmc.2011.11.058
BindingDB Entry DOI: 10.7270/Q27W6CMN
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (human))
BDBM17747
PNG
((3Z)-3-{[4-(dimethylamino)phenyl]methylidene}-2,3-...)
Show SMILES CN(C)c1ccc(\C=C2/C(=O)Nc3ccccc23)cc1
Show InChI InChI=1S/C17H16N2O/c1-19(2)13-9-7-12(8-10-13)11-15-14-5-3-4-6-16(14)18-17(15)20/h3-11H,1-2H3,(H,18,20)/b15-11-
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n/an/a 3.75E+3n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of PDGFRbeta in human SF539 cells pretreated for 60 mins measured after 1 hr by ELISA


Bioorg Med Chem 20: 4217-25 (2012)


Article DOI: 10.1016/j.bmc.2012.05.068
BindingDB Entry DOI: 10.7270/Q25X29ZH
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (human))
BDBM17747
PNG
((3Z)-3-{[4-(dimethylamino)phenyl]methylidene}-2,3-...)
Show SMILES CN(C)c1ccc(\C=C2/C(=O)Nc3ccccc23)cc1
Show InChI InChI=1S/C17H16N2O/c1-19(2)13-9-7-12(8-10-13)11-15-14-5-3-4-6-16(14)18-17(15)20/h3-11H,1-2H3,(H,18,20)/b15-11-
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n/an/a 3.75E+3n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of PDGFRbeta expressed in human A431 cells


Bioorg Med Chem 18: 5261-73 (2010)


Article DOI: 10.1016/j.bmc.2010.05.049
BindingDB Entry DOI: 10.7270/Q29Z95W6
More data for this
Ligand-Target Pair
Macrophage colony-stimulating factor 1 receptor


(Homo sapiens (human))
BDBM17747
PNG
((3Z)-3-{[4-(dimethylamino)phenyl]methylidene}-2,3-...)
Show SMILES CN(C)c1ccc(\C=C2/C(=O)Nc3ccccc23)cc1
Show InChI InChI=1S/C17H16N2O/c1-19(2)13-9-7-12(8-10-13)11-15-14-5-3-4-6-16(14)18-17(15)20/h3-11H,1-2H3,(H,18,20)/b15-11-
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n/an/a 3.90E+3n/an/an/an/a7.522



Johnson & Johnson Pharmaceutical



Assay Description
The full-length cFMS cytoplasmic domain (FMS.538-972.6His) or chimera was incubated with compound in reaction buffer. Control reactions were run in e...


J Biol Chem 282: 4085-93 (2007)


Article DOI: 10.1074/jbc.M608182200
BindingDB Entry DOI: 10.7270/Q2NK3C8N
More data for this
Ligand-Target Pair
Alpha-synuclein


(Homo sapiens (Human))
BDBM50389298
PNG
(CHEMBL2063791)
Show SMILES COc1ccc2N(C)c3ccc(N)cc3Sc2c1
Show InChI InChI=1S/C14H14N2OS/c1-16-11-5-3-9(15)7-13(11)18-14-8-10(17-2)4-6-12(14)16/h3-8H,15H2,1-2H3
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n/an/a 3.93E+3n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity to human alpha-synuclein expressed in Escherichia coli BL21 (DE3) cells after 1 hr by thioflavin T fluorescence assay


Bioorg Med Chem 20: 4625-34 (2012)


Article DOI: 10.1016/j.bmc.2012.06.023
BindingDB Entry DOI: 10.7270/Q25B03J1
More data for this
Ligand-Target Pair
cFMS -Tie-2 Chimera


(Homo sapiens (human))
BDBM17747
PNG
((3Z)-3-{[4-(dimethylamino)phenyl]methylidene}-2,3-...)
Show SMILES CN(C)c1ccc(\C=C2/C(=O)Nc3ccccc23)cc1
Show InChI InChI=1S/C17H16N2O/c1-19(2)13-9-7-12(8-10-13)11-15-14-5-3-4-6-16(14)18-17(15)20/h3-11H,1-2H3,(H,18,20)/b15-11-
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n/an/a 4.60E+3n/an/an/an/a7.522



Johnson & Johnson Pharmaceutical



Assay Description
The full-length cFMS cytoplasmic domain (FMS.538-972.6His) or chimera was incubated with compound in reaction buffer. Control reactions were run in e...


J Biol Chem 282: 4085-93 (2007)


Article DOI: 10.1074/jbc.M608182200
BindingDB Entry DOI: 10.7270/Q2NK3C8N
More data for this
Ligand-Target Pair
Macrophage colony-stimulating factor 1 receptor


(Homo sapiens (human))
BDBM17747
PNG
((3Z)-3-{[4-(dimethylamino)phenyl]methylidene}-2,3-...)
Show SMILES CN(C)c1ccc(\C=C2/C(=O)Nc3ccccc23)cc1
Show InChI InChI=1S/C17H16N2O/c1-19(2)13-9-7-12(8-10-13)11-15-14-5-3-4-6-16(14)18-17(15)20/h3-11H,1-2H3,(H,18,20)/b15-11-
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n/an/a 4.70E+3n/an/an/an/a7.522



Johnson & Johnson Pharmaceutical



Assay Description
The full-length cFMS cytoplasmic domain (FMS.538-972.6His) or chimera was incubated with compound in reaction buffer. Control reactions were run in e...


J Biol Chem 282: 4085-93 (2007)


Article DOI: 10.1074/jbc.M608182200
BindingDB Entry DOI: 10.7270/Q2NK3C8N
More data for this
Ligand-Target Pair
Tau


(Homo sapiens (Human))
BDBM170550
PNG
(US9085549, 54)
Show SMILES Oc1ccc(cc1O)-c1nc2cc(O)c(O)cc2o1
Show InChI InChI=1S/C13H9NO5/c15-8-2-1-6(3-9(8)16)13-14-7-4-10(17)11(18)5-12(7)19-13/h1-5,15-18H
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n/an/a 7.34E+3n/an/an/an/an/an/a



PROTEOTECH INC

US Patent


Assay Description
The Thio S fluorometry assay as a primary screening method to identify tau protein aggregation inhibitors from our small molecule library. Aggregated...


US Patent US9085549 (2015)


BindingDB Entry DOI: 10.7270/Q2WD3Z9K
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (human))
BDBM17747
PNG
((3Z)-3-{[4-(dimethylamino)phenyl]methylidene}-2,3-...)
Show SMILES CN(C)c1ccc(\C=C2/C(=O)Nc3ccccc23)cc1
Show InChI InChI=1S/C17H16N2O/c1-19(2)13-9-7-12(8-10-13)11-15-14-5-3-4-6-16(14)18-17(15)20/h3-11H,1-2H3,(H,18,20)/b15-11-
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n/an/a 1.94E+4n/an/an/an/an/an/a



SUGEN, Inc.

Curated by ChEMBL


Assay Description
Test concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Platelet-derived growth factor receptor beta (PDGF RTK).


J Med Chem 41: 2588-603 (1998)


Article DOI: 10.1021/jm980123i
BindingDB Entry DOI: 10.7270/Q2G73CTT
More data for this
Ligand-Target Pair
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