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Compile Data Set for Download or QSAR

Found 205 hits Enz. Inhib. hit(s) with Target = 'Alpha-synuclein'   
Target
(Institution)
LigandTarget
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
Alpha-synuclein


(Homo sapiens (Human))
BDBM50389294
PNG
(CHEMBL2063787)
Show SMILES COc1ccc2Nc3ccc(cc3Sc2c1)[N+]([O-])=O
Show InChI InChI=1S/C13H10N2O3S/c1-18-9-3-5-11-13(7-9)19-12-6-8(15(16)17)2-4-10(12)14-11/h2-7,14H,1H3
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n/an/a 134n/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


Citation and Details
More data for this
Ligand-Target Pair
Alpha-synuclein


(Homo sapiens (Human))
BDBM50389304
PNG
(CHEMBL2063797)
Show SMILES [O-][N+](=O)c1ccc2Nc3ccc(OCCF)cc3Sc2c1
Show InChI InChI=1S/C14H11FN2O3S/c15-5-6-20-10-2-4-12-14(8-10)21-13-7-9(17(18)19)1-3-11(13)16-12/h1-4,7-8,16H,5-6H2
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n/an/a 204n/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


Citation and Details
More data for this
Ligand-Target Pair
Alpha-synuclein


(Homo sapiens (Human))
BDBM50389305
PNG
(CHEMBL2063798)
Show SMILES [O-][N+](=O)c1ccc2Nc3ccc(OC\C=C\I)cc3Sc2c1
Show InChI InChI=1S/C15H11IN2O3S/c16-6-1-7-21-11-3-5-13-15(9-11)22-14-8-10(18(19)20)2-4-12(14)17-13/h1-6,8-9,17H,7H2/b6-1+
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n/an/a 241n/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


Citation and Details
More data for this
Ligand-Target Pair
Alpha-synuclein


(Homo sapiens (Human))
BDBM50389295
PNG
(CHEMBL2063788)
Show SMILES [O-][N+](=O)c1ccc2Nc3ccc(Br)cc3Sc2c1
Show InChI InChI=1S/C12H7BrN2O2S/c13-7-1-3-9-11(5-7)18-12-6-8(15(16)17)2-4-10(12)14-9/h1-6,14H
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n/an/a 314n/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


Citation and Details
More data for this
Ligand-Target Pair
Alpha-synuclein


(Homo sapiens (Human))
BDBM50389296
PNG
(CHEMBL2063789)
Show SMILES [O-][N+](=O)c1ccc2Nc3ccc(I)cc3Sc2c1
Show InChI InChI=1S/C12H7IN2O2S/c13-7-1-3-9-11(5-7)18-12-6-8(15(16)17)2-4-10(12)14-9/h1-6,14H
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n/an/a 442n/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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
More data for this
Ligand-Target Pair
Alpha-synuclein


(Homo sapiens (Human))
BDBM50389306
PNG
(CHEMBL2062539)
Show SMILES [O-][N+](=O)c1ccc2Nc3ccc(OCC#C)cc3Sc2c1
Show InChI InChI=1S/C15H10N2O3S/c1-2-7-20-11-4-6-13-15(9-11)21-14-8-10(17(18)19)3-5-12(14)16-13/h1,3-6,8-9,16H,7H2
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n/an/a 2.29E+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


Citation and Details
More data for this
Ligand-Target Pair
Alpha-synuclein


(Homo sapiens (Human))
BDBM50389299
PNG
(CHEMBL2063792)
Show SMILES CNc1ccc2N(C)c3ccc(OC)cc3Sc2c1
Show InChI InChI=1S/C15H16N2OS/c1-16-10-4-6-12-14(8-10)19-15-9-11(18-3)5-7-13(15)17(12)2/h4-9,16H,1-3H3
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n/an/a 3.33E+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


Citation and Details
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


Citation and Details
More data for this
Ligand-Target Pair
Alpha-synuclein


(Homo sapiens (Human))
BDBM50389300
PNG
(CHEMBL2063793)
Show SMILES COc1ccc2N(C)c3ccc(cc3Sc2c1)N(C)C
Show InChI InChI=1S/C16H18N2OS/c1-17(2)11-5-7-13-15(9-11)20-16-10-12(19-4)6-8-14(16)18(13)3/h5-10H,1-4H3
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n/an/a 1.07E+4n/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


Citation and Details
More data for this
Ligand-Target Pair
Alpha-synuclein


(Homo sapiens (Human))
BDBM50389301
PNG
(CHEMBL2063794)
Show SMILES COc1ccc2N(C(C)=O)c3ccc(cc3Sc2c1)[N+]([O-])=O
Show InChI InChI=1S/C15H12N2O4S/c1-9(18)16-12-5-3-10(17(19)20)7-14(12)22-15-8-11(21-2)4-6-13(15)16/h3-8H,1-2H3
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n/an/a 1.40E+4n/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


Citation and Details
More data for this
Ligand-Target Pair
Alpha-synuclein


(Homo sapiens (Human))
BDBM50332797
PNG
(CHEMBL1629794 | N-[2-(10H-Phenothiazin-10-yl)ethyl...)
Show SMILES CN1CCN(CC1)NCCN1c2ccccc2Sc2ccccc12
Show InChI InChI=1S/C19H24N4S/c1-21-12-14-22(15-13-21)20-10-11-23-16-6-2-4-8-18(16)24-19-9-5-3-7-17(19)23/h2-9,20H,10-15H2,1H3
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n/an/a 1.60E+4n/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


Citation and Details
More data for this
Ligand-Target Pair
Alpha-synuclein


(Homo sapiens (Human))
BDBM50389302
PNG
(CHEMBL2063795)
Show SMILES CC(=O)N1c2ccccc2Sc2cc(ccc12)[N+]([O-])=O
Show InChI InChI=1S/C14H10N2O3S/c1-9(17)15-11-4-2-3-5-13(11)20-14-8-10(16(18)19)6-7-12(14)15/h2-8H,1H3
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n/an/a 2.35E+4n/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


Citation and Details
More data for this
Ligand-Target Pair
Alpha-synuclein


(Homo sapiens (Human))
BDBM50332798
PNG
(CHEMBL1629795 | N-(3-Chloro-10H-phenothiazin-10-yl...)
Show SMILES CN(C)CCC(=O)NN1c2ccccc2Sc2cc(Cl)ccc12
Show InChI InChI=1S/C17H18ClN3OS/c1-20(2)10-9-17(22)19-21-13-5-3-4-6-15(13)23-16-11-12(18)7-8-14(16)21/h3-8,11H,9-10H2,1-2H3,(H,19,22)
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n/an/a 2.60E+4n/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


Citation and Details
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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n/an/a 2.60E+4n/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


Citation and Details
More data for this
Ligand-Target Pair
Alpha-synuclein


(Homo sapiens (Human))
BDBM50389303
PNG
(CHEMBL2063796)
Show SMILES CC(=O)N1c2ccc(O)cc2Sc2cc(ccc12)[N+]([O-])=O
Show InChI InChI=1S/C14H10N2O4S/c1-8(17)15-11-4-2-9(16(19)20)6-13(11)21-14-7-10(18)3-5-12(14)15/h2-7,18H,1H3
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n/an/a 3.21E+4n/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


Citation and Details
More data for this
Ligand-Target Pair
Alpha-synuclein


(Homo sapiens (Human))
BDBM50389297
PNG
(CHEMBL2063790)
Show SMILES COc1ccc2N(C)c3ccc(cc3Sc2c1)[N+]([O-])=O
Show InChI InChI=1S/C14H12N2O3S/c1-15-11-5-3-9(16(17)18)7-13(11)20-14-8-10(19-2)4-6-12(14)15/h3-8H,1-2H3
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n/an/a 3.73E+4n/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


Citation and Details
More data for this
Ligand-Target Pair
Alpha-synuclein


(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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2.10n/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)

More data for this
Ligand-Target Pair
Alpha-synuclein


(Homo sapiens (Human))
BDBM50103961
PNG
(CHEMBL3593930)
Show SMILES COc1ccc(CN2C(=O)\C(=C/C=C/c3ccc(cc3)[N+]([O-])=O)c3ccccc23)cc1OC
Show InChI InChI=1S/C26H22N2O5/c1-32-24-15-12-19(16-25(24)33-2)17-27-23-9-4-3-7-21(23)22(26(27)29)8-5-6-18-10-13-20(14-11-18)28(30)31/h3-16H,17H2,1-2H3/b6-5+,22-8-
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3.5n/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)

More data for this
Ligand-Target Pair
Alpha-synuclein


(Homo sapiens (Human))
BDBM50103936
PNG
(CHEMBL3593928)
Show SMILES COc1cccc(CN2C(=O)\C(=C/C=C/c3ccc(cc3)[N+]([O-])=O)c3ccccc23)c1
Show InChI InChI=1S/C25H20N2O4/c1-31-21-8-4-7-19(16-21)17-26-24-11-3-2-9-22(24)23(25(26)28)10-5-6-18-12-14-20(15-13-18)27(29)30/h2-16H,17H2,1H3/b6-5+,23-10-
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3.80n/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)

More data for this
Ligand-Target Pair
Alpha-synuclein


(Homo sapiens (Human))
BDBM50104103
PNG
(CHEMBL3593911)
Show SMILES CN(C)c1ccc(\C=C\C=C2/C(=O)N(Cc3ccc(cc3)[N+]([O-])=O)c3ccccc23)cc1
Show InChI InChI=1S/C26H23N3O3/c1-27(2)21-14-10-19(11-15-21)6-5-8-24-23-7-3-4-9-25(23)28(26(24)30)18-20-12-16-22(17-13-20)29(31)32/h3-17H,18H2,1-2H3/b6-5+,24-8-
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4.20n/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)

More data for this
Ligand-Target Pair
Alpha-synuclein


(Homo sapiens (Human))
BDBM50103979
PNG
(CHEMBL3593904)
Show SMILES CN(C)c1ccc(\C=C\C=C2/C(=O)Nc3ncccc23)cc1
Show InChI InChI=1S/C18H17N3O/c1-21(2)14-10-8-13(9-11-14)5-3-6-16-15-7-4-12-19-17(15)20-18(16)22/h3-12H,1-2H3,(H,19,20,22)/b5-3+,16-6-
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12n/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)

More data for this
Ligand-Target Pair
Alpha-synuclein


(Homo sapiens (Human))
BDBM50103934
PNG
(CHEMBL3593926)
Show SMILES COc1ccc(CN2C(=O)\C(=C/C=C/c3ccc(cc3)[N+]([O-])=O)c3ccccc23)cc1
Show InChI InChI=1S/C25H20N2O4/c1-31-21-15-11-19(12-16-21)17-26-24-8-3-2-6-22(24)23(25(26)28)7-4-5-18-9-13-20(14-10-18)27(29)30/h2-16H,17H2,1H3/b5-4+,23-7-
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13n/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)

More data for this
Ligand-Target Pair
Alpha-synuclein


(Homo sapiens (Human))
BDBM50104109
PNG
(CHEMBL3593922)
Show SMILES [O-][N+](=O)c1ccc(\C=C\C=C2/C(=O)Nc3ccccc23)cc1
Show InChI InChI=1S/C17H12N2O3/c20-17-15(14-5-1-2-7-16(14)18-17)6-3-4-12-8-10-13(11-9-12)19(21)22/h1-11H,(H,18,20)/b4-3+,15-6-
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15n/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)

More data for this
Ligand-Target Pair
Alpha-synuclein


(Homo sapiens (Human))
BDBM50103932
PNG
(CHEMBL3593924)
Show SMILES [O-][N+](=O)c1ccc(\C=C\C=C2/C(=O)N(Cc3ccccc3)c3ccccc23)cc1
Show InChI InChI=1S/C24H18N2O3/c27-24-22(11-6-9-18-13-15-20(16-14-18)26(28)29)21-10-4-5-12-23(21)25(24)17-19-7-2-1-3-8-19/h1-16H,17H2/b9-6+,22-11-
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25n/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)

More data for this
Ligand-Target Pair
Alpha-synuclein


(Homo sapiens (Human))
BDBM50104145
PNG
(CHEMBL3593915)
Show SMILES COc1ccc(CN2C(=O)\C(=C/C=C/c3ccc(cc3)N(C)C)c3cccnc23)cc1
Show InChI InChI=1S/C26H25N3O2/c1-28(2)21-13-9-19(10-14-21)6-4-7-24-23-8-5-17-27-25(23)29(26(24)30)18-20-11-15-22(31-3)16-12-20/h4-17H,18H2,1-3H3/b6-4+,24-7-
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30n/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)

More data for this
Ligand-Target Pair
Alpha-synuclein


(Homo sapiens (Human))
BDBM50389294
PNG
(CHEMBL2063787)
Show SMILES COc1ccc2Nc3ccc(cc3Sc2c1)[N+]([O-])=O
Show InChI InChI=1S/C13H10N2O3S/c1-18-9-3-5-11-13(7-9)19-12-6-8(15(16)17)2-4-10(12)14-11/h2-7,14H,1H3
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32.1n/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


Citation and Details
More data for this
Ligand-Target Pair
Alpha-synuclein


(Homo sapiens (Human))
BDBM50103927
PNG
(CHEMBL3593903)
Show SMILES CN(C)c1ccc(\C=C\C=C2/C(=O)Nc3ccccc23)cc1
Show InChI InChI=1S/C19H18N2O/c1-21(2)15-12-10-14(11-13-15)6-5-8-17-16-7-3-4-9-18(16)20-19(17)22/h3-13H,1-2H3,(H,20,22)/b6-5+,17-8-
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41n/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)

More data for this
Ligand-Target Pair
Alpha-synuclein


(Homo sapiens (Human))
BDBM50104059
PNG
(CHEMBL3593909)
Show SMILES CN(C)c1ccc(\C=C\C=C2/C(=O)N(Cc3ccccc3)c3ccccc23)cc1
Show InChI InChI=1S/C26H24N2O/c1-27(2)22-17-15-20(16-18-22)11-8-13-24-23-12-6-7-14-25(23)28(26(24)29)19-21-9-4-3-5-10-21/h3-18H,19H2,1-2H3/b11-8+,24-13-
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41n/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)

More data for this
Ligand-Target Pair
Alpha-synuclein


(Homo sapiens (Human))
BDBM50104144
PNG
(CHEMBL3593916)
Show SMILES CN(C)c1ccc(\C=C\C=C2/C(=O)N(Cc3ccc(N)cc3)c3ccccc23)cc1
Show InChI InChI=1S/C26H25N3O/c1-28(2)22-16-12-19(13-17-22)6-5-8-24-23-7-3-4-9-25(23)29(26(24)30)18-20-10-14-21(27)15-11-20/h3-17H,18,27H2,1-2H3/b6-5+,24-8-
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44n/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)

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)

More data for this
Ligand-Target Pair
Alpha-synuclein


(Homo sapiens (Human))
BDBM50104106
PNG
(CHEMBL3593913)
Show SMILES CCOC(=O)N1C(=O)\C(=C/C=C/c2ccc(cc2)N(C)C)c2ccccc12
Show InChI InChI=1S/C22H22N2O3/c1-4-27-22(26)24-20-11-6-5-9-18(20)19(21(24)25)10-7-8-16-12-14-17(15-13-16)23(2)3/h5-15H,4H2,1-3H3/b8-7+,19-10-
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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)

More data for this
Ligand-Target Pair
Alpha-synuclein


(Homo sapiens (Human))
BDBM50389304
PNG
(CHEMBL2063797)
Show SMILES [O-][N+](=O)c1ccc2Nc3ccc(OCCF)cc3Sc2c1
Show InChI InChI=1S/C14H11FN2O3S/c15-5-6-20-10-2-4-12-14(8-10)21-13-7-9(17(18)19)1-3-11(13)16-12/h1-4,7-8,16H,5-6H2
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49n/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


Citation and Details
More data for this
Ligand-Target Pair
Alpha-synuclein


(Homo sapiens (Human))
BDBM50103963
PNG
(CHEMBL3593931)
Show SMILES COc1ccc(CN2C(=O)\C(=C\C=C\c3ccc(cc3)[N+]([O-])=O)c3ccccc23)cc1OC
Show InChI InChI=1S/C26H22N2O5/c1-32-24-15-12-19(16-25(24)33-2)17-27-23-9-4-3-7-21(23)22(26(27)29)8-5-6-18-10-13-20(14-11-18)28(30)31/h3-16H,17H2,1-2H3/b6-5+,22-8+
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53n/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)

More data for this
Ligand-Target Pair
Alpha-synuclein


(Homo sapiens (Human))
BDBM50103980
PNG
(CHEMBL3593905)
Show SMILES CN(C)c1ccc(\C=C\C=C2/C(=O)Nc3ccc(O)cc23)cc1
Show InChI InChI=1S/C19H18N2O2/c1-21(2)14-8-6-13(7-9-14)4-3-5-16-17-12-15(22)10-11-18(17)20-19(16)23/h3-12,22H,1-2H3,(H,20,23)/b4-3+,16-5-
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54n/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)

More data for this
Ligand-Target Pair
Alpha-synuclein


(Homo sapiens (Human))
BDBM50104060
PNG
(CHEMBL3593910)
Show SMILES COc1ccc(CN2C(=O)\C(=C/C=C/c3ccc(cc3)N(C)C)c3ccccc23)cc1
Show InChI InChI=1S/C27H26N2O2/c1-28(2)22-15-11-20(12-16-22)7-6-9-25-24-8-4-5-10-26(24)29(27(25)30)19-21-13-17-23(31-3)18-14-21/h4-18H,19H2,1-3H3/b7-6+,25-9-
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55n/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)

More data for this
Ligand-Target Pair
Alpha-synuclein


(Homo sapiens (Human))
BDBM50389305
PNG
(CHEMBL2063798)
Show SMILES [O-][N+](=O)c1ccc2Nc3ccc(OC\C=C\I)cc3Sc2c1
Show InChI InChI=1S/C15H11IN2O3S/c16-6-1-7-21-11-3-5-13-15(9-11)22-14-8-10(18(19)20)2-4-12(14)17-13/h1-6,8-9,17H,7H2/b6-1+
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57.9n/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


Citation and Details
More data for this
Ligand-Target Pair
Alpha-synuclein


(Homo sapiens (Human))
BDBM50103928
PNG
(CHEMBL3593902)
Show SMILES COc1ccc(\C=C\C=C2/C(=O)Nc3ccccc23)cc1
Show InChI InChI=1S/C18H15NO2/c1-21-14-11-9-13(10-12-14)5-4-7-16-15-6-2-3-8-17(15)19-18(16)20/h2-12H,1H3,(H,19,20)/b5-4+,16-7-
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61n/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)

More data for this
Ligand-Target Pair
Alpha-synuclein


(Homo sapiens (Human))
BDBM50104058
PNG
(CHEMBL3593908)
Show SMILES CN(C)c1ccc(\C=C\C=C2/C(=O)N(C)c3ccccc23)cc1
Show InChI InChI=1S/C20H20N2O/c1-21(2)16-13-11-15(12-14-16)7-6-9-18-17-8-4-5-10-19(17)22(3)20(18)23/h4-14H,1-3H3/b7-6+,18-9-
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64n/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)

More data for this
Ligand-Target Pair
Alpha-synuclein


(Homo sapiens (Human))
BDBM50103937
PNG
(CHEMBL3593929)
Show SMILES COc1cccc(CN2C(=O)\C(=C\C=C\c3ccc(cc3)[N+]([O-])=O)c3ccccc23)c1
Show InChI InChI=1S/C25H20N2O4/c1-31-21-8-4-7-19(16-21)17-26-24-11-3-2-9-22(24)23(25(26)28)10-5-6-18-12-14-20(15-13-18)27(29)30/h2-16H,17H2,1H3/b6-5+,23-10+
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65n/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)

More data for this
Ligand-Target Pair
Alpha-synuclein


(Homo sapiens (Human))
BDBM50104107
PNG
(CHEMBL3593914)
Show SMILES CN(C)c1ccc(\C=C\C=C2/C(=O)N(Cc3ccccc3)c3ncccc23)cc1
Show InChI InChI=1S/C25H23N3O/c1-27(2)21-15-13-19(14-16-21)10-6-11-23-22-12-7-17-26-24(22)28(25(23)29)18-20-8-4-3-5-9-20/h3-17H,18H2,1-2H3/b10-6+,23-11-
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68n/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)

More data for this
Ligand-Target Pair
Alpha-synuclein


(Homo sapiens (Human))
BDBM50104143
PNG
(CHEMBL3593917)
Show SMILES CN(C)c1ccc(\C=C\C=C2/C(=O)N(c3ccccc23)c2ccccc2)cc1
Show InChI InChI=1S/C25H22N2O/c1-26(2)20-17-15-19(16-18-20)9-8-13-23-22-12-6-7-14-24(22)27(25(23)28)21-10-4-3-5-11-21/h3-18H,1-2H3/b9-8+,23-13-
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68n/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)

More data for this
Ligand-Target Pair
Alpha-synuclein


(Homo sapiens (Human))
BDBM50104034
PNG
(CHEMBL3593907)
Show SMILES COc1ccc(\C=C\C=C2/C(=O)N(Cc3ccccc3)c3ccccc23)cc1
Show InChI InChI=1S/C25H21NO2/c1-28-21-16-14-19(15-17-21)10-7-12-23-22-11-5-6-13-24(22)26(25(23)27)18-20-8-3-2-4-9-20/h2-17H,18H2,1H3/b10-7+,23-12-
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73n/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)

More data for this
Ligand-Target Pair
Alpha-synuclein


(Homo sapiens (Human))
BDBM50389295
PNG
(CHEMBL2063788)
Show SMILES [O-][N+](=O)c1ccc2Nc3ccc(Br)cc3Sc2c1
Show InChI InChI=1S/C12H7BrN2O2S/c13-7-1-3-9-11(5-7)18-12-6-8(15(16)17)2-4-10(12)14-9/h1-6,14H
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75.3n/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


Citation and Details
More data for this
Ligand-Target Pair
Alpha-synuclein


(Homo sapiens (Human))
BDBM50103965
PNG
(CHEMBL3593933)
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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76n/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)

More data for this
Ligand-Target Pair
Alpha-synuclein


(Homo sapiens (Human))
BDBM50103931
PNG
(CHEMBL3593900)
Show SMILES COc1ccc(CN2C(=O)\C(=C/c3ccc(cc3)N(C)C)c3cccnc23)cc1
Show InChI InChI=1S/C24H23N3O2/c1-26(2)19-10-6-17(7-11-19)15-22-21-5-4-14-25-23(21)27(24(22)28)16-18-8-12-20(29-3)13-9-18/h4-15H,16H2,1-3H3/b22-15-
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80n/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)

More data for this
Ligand-Target Pair
Alpha-synuclein


(Homo sapiens (Human))
BDBM50103935
PNG
(CHEMBL3593927)
Show SMILES COc1ccc(CN2C(=O)\C(=C\C=C\c3ccc(cc3)[N+]([O-])=O)c3ccccc23)cc1
Show InChI InChI=1S/C25H20N2O4/c1-31-21-15-11-19(12-16-21)17-26-24-8-3-2-6-22(24)23(25(26)28)7-4-5-18-9-13-20(14-10-18)27(29)30/h2-16H,17H2,1H3/b5-4+,23-7+
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82n/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)

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-
PDB

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PubMed
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)

More data for this
Ligand-Target Pair
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