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Compile Data Set for Download or QSAR

Found 20 hits Enz. Inhib. hit(s) with all data for entry = 50044563   
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))
BDBM50020865
PNG
(CHEMBL3286988)
Show SMILES COc1cc(\C=c2/sc3nc(cn3c2=O)-c2cccc(Cl)c2)cc(OC)c1O
Show InChI InChI=1S/C20H15ClN2O4S/c1-26-15-6-11(7-16(27-2)18(15)24)8-17-19(25)23-10-14(22-20(23)28-17)12-4-3-5-13(21)9-12/h3-10,24H,1-2H3/b17-8-
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n/an/a 1n/an/an/an/an/an/a



Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of recombinant human microtubule associated protein tau aggregation by Thiazin-red R displacement fluorescence assay


ACS Med Chem Lett 5: 619-20 (2014)


Article DOI: 10.1021/ml500147n
BindingDB Entry DOI: 10.7270/Q2ZW1NGS
More data for this
Ligand-Target Pair
Tau


(Homo sapiens (Human))
BDBM50020859
PNG
(CHEMBL3286982)
Show SMILES COc1cc(\C=c2/sc3nc(cn3c2=O)-c2ccc(Cl)cc2)cc(OC)c1O
Show InChI InChI=1S/C20H15ClN2O4S/c1-26-15-7-11(8-16(27-2)18(15)24)9-17-19(25)23-10-14(22-20(23)28-17)12-3-5-13(21)6-4-12/h3-10,24H,1-2H3/b17-9-
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Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of recombinant human microtubule associated protein tau aggregation by Thiazin-red R displacement fluorescence assay


ACS Med Chem Lett 5: 619-20 (2014)


Article DOI: 10.1021/ml500147n
BindingDB Entry DOI: 10.7270/Q2ZW1NGS
More data for this
Ligand-Target Pair
Tau


(Homo sapiens (Human))
BDBM50020860
PNG
(CHEMBL3286983)
Show SMILES COc1cc(\C=c2/sc3nc(cn3c2=O)-c2ccc(Cl)cc2)cc(Cl)c1O
Show InChI InChI=1S/C19H12Cl2N2O3S/c1-26-15-7-10(6-13(21)17(15)24)8-16-18(25)23-9-14(22-19(23)27-16)11-2-4-12(20)5-3-11/h2-9,24H,1H3/b16-8-
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Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of recombinant human microtubule associated protein tau aggregation by Thiazin-red R displacement fluorescence assay


ACS Med Chem Lett 5: 619-20 (2014)


Article DOI: 10.1021/ml500147n
BindingDB Entry DOI: 10.7270/Q2ZW1NGS
More data for this
Ligand-Target Pair
Tau


(Homo sapiens (Human))
BDBM50020861
PNG
(CHEMBL3286984)
Show SMILES COc1cc(\C=c2/sc3nc(cn3c2=O)-c2ccc(Cl)cc2)cc(Br)c1O
Show InChI InChI=1S/C19H12BrClN2O3S/c1-26-15-7-10(6-13(20)17(15)24)8-16-18(25)23-9-14(22-19(23)27-16)11-2-4-12(21)5-3-11/h2-9,24H,1H3/b16-8-
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Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of recombinant human microtubule associated protein tau aggregation by Thiazin-red R displacement fluorescence assay


ACS Med Chem Lett 5: 619-20 (2014)


Article DOI: 10.1021/ml500147n
BindingDB Entry DOI: 10.7270/Q2ZW1NGS
More data for this
Ligand-Target Pair
Tau


(Homo sapiens (Human))
BDBM50020867
PNG
(CHEMBL3286989)
Show SMILES COc1cc(\C=c2/sc3nc(cn3c2=O)-c2cccc(c2)C(F)(F)F)cc(Cl)c1O
Show InChI InChI=1S/C20H12ClF3N2O3S/c1-29-15-6-10(5-13(21)17(15)27)7-16-18(28)26-9-14(25-19(26)30-16)11-3-2-4-12(8-11)20(22,23)24/h2-9,27H,1H3/b16-7-
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Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of recombinant human microtubule associated protein tau aggregation by Thiazin-red R displacement fluorescence assay


ACS Med Chem Lett 5: 619-20 (2014)


Article DOI: 10.1021/ml500147n
BindingDB Entry DOI: 10.7270/Q2ZW1NGS
More data for this
Ligand-Target Pair
Tau


(Homo sapiens (Human))
BDBM50020858
PNG
(CHEMBL3286981)
Show SMILES COc1cc(\C=c2/sc3nc(cn3c2=O)-c2ccncc2)cc(OC)c1O
Show InChI InChI=1S/C19H15N3O4S/c1-25-14-7-11(8-15(26-2)17(14)23)9-16-18(24)22-10-13(21-19(22)27-16)12-3-5-20-6-4-12/h3-10,23H,1-2H3/b16-9-
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Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of recombinant human microtubule associated protein tau aggregation by Thiazin-red R displacement fluorescence assay


ACS Med Chem Lett 5: 619-20 (2014)


Article DOI: 10.1021/ml500147n
BindingDB Entry DOI: 10.7270/Q2ZW1NGS
More data for this
Ligand-Target Pair
Tau


(Homo sapiens (Human))
BDBM50020862
PNG
(CHEMBL3286985)
Show SMILES COc1cc(\C=c2/sc3nc(cn3c2=O)-c2ccc(Cl)cc2)cc(O)c1O
Show InChI InChI=1S/C19H13ClN2O4S/c1-26-15-7-10(6-14(23)17(15)24)8-16-18(25)22-9-13(21-19(22)27-16)11-2-4-12(20)5-3-11/h2-9,23-24H,1H3/b16-8-
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n/an/a 5n/an/an/an/an/an/a



Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of recombinant human microtubule associated protein tau aggregation by Thiazin-red R displacement fluorescence assay


ACS Med Chem Lett 5: 619-20 (2014)


Article DOI: 10.1021/ml500147n
BindingDB Entry DOI: 10.7270/Q2ZW1NGS
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (human))
BDBM50020865
PNG
(CHEMBL3286988)
Show SMILES COc1cc(\C=c2/sc3nc(cn3c2=O)-c2cccc(Cl)c2)cc(OC)c1O
Show InChI InChI=1S/C20H15ClN2O4S/c1-26-15-6-11(7-16(27-2)18(15)24)8-17-19(25)23-10-14(22-20(23)28-17)12-4-3-5-13(21)9-12/h3-10,24H,1-2H3/b17-8-
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n/an/a 6n/an/an/an/an/an/a



Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of amyloid beta (unknown origin) aggregation by Thiazin-red R displacement fluorescence assay


ACS Med Chem Lett 5: 619-20 (2014)


Article DOI: 10.1021/ml500147n
BindingDB Entry DOI: 10.7270/Q2ZW1NGS
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (human))
BDBM50020859
PNG
(CHEMBL3286982)
Show SMILES COc1cc(\C=c2/sc3nc(cn3c2=O)-c2ccc(Cl)cc2)cc(OC)c1O
Show InChI InChI=1S/C20H15ClN2O4S/c1-26-15-7-11(8-16(27-2)18(15)24)9-17-19(25)23-10-14(22-20(23)28-17)12-3-5-13(21)6-4-12/h3-10,24H,1-2H3/b17-9-
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n/an/a 7n/an/an/an/an/an/a



Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of amyloid beta (unknown origin) aggregation by Thiazin-red R displacement fluorescence assay


ACS Med Chem Lett 5: 619-20 (2014)


Article DOI: 10.1021/ml500147n
BindingDB Entry DOI: 10.7270/Q2ZW1NGS
More data for this
Ligand-Target Pair
Tau


(Homo sapiens (Human))
BDBM50020864
PNG
(CHEMBL3286987)
Show SMILES COc1cc(\C=c2/sc3nc(cn3c2=O)-c2ccncc2C)cc(OC)c1O
Show InChI InChI=1S/C20H17N3O4S/c1-11-9-21-5-4-13(11)14-10-23-19(25)17(28-20(23)22-14)8-12-6-15(26-2)18(24)16(7-12)27-3/h4-10,24H,1-3H3/b17-8-
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Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of recombinant human microtubule associated protein tau aggregation by Thiazin-red R displacement fluorescence assay


ACS Med Chem Lett 5: 619-20 (2014)


Article DOI: 10.1021/ml500147n
BindingDB Entry DOI: 10.7270/Q2ZW1NGS
More data for this
Ligand-Target Pair
Tau


(Homo sapiens (Human))
BDBM50020869
PNG
(CHEMBL3286990)
Show SMILES COc1cc(\C=c2/sc3nc(cn3c2=O)-c2cccc(OC(F)(F)F)c2)cc(F)c1O
Show InChI InChI=1S/C20H12F4N2O4S/c1-29-15-6-10(5-13(21)17(15)27)7-16-18(28)26-9-14(25-19(26)31-16)11-3-2-4-12(8-11)30-20(22,23)24/h2-9,27H,1H3/b16-7-
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n/an/a 13n/an/an/an/an/an/a



Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of recombinant human microtubule associated protein tau aggregation by Thiazin-red R displacement fluorescence assay


ACS Med Chem Lett 5: 619-20 (2014)


Article DOI: 10.1021/ml500147n
BindingDB Entry DOI: 10.7270/Q2ZW1NGS
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (human))
BDBM50020861
PNG
(CHEMBL3286984)
Show SMILES COc1cc(\C=c2/sc3nc(cn3c2=O)-c2ccc(Cl)cc2)cc(Br)c1O
Show InChI InChI=1S/C19H12BrClN2O3S/c1-26-15-7-10(6-13(20)17(15)24)8-16-18(25)23-9-14(22-19(23)27-16)11-2-4-12(21)5-3-11/h2-9,24H,1H3/b16-8-
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n/an/a 18n/an/an/an/an/an/a



Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of amyloid beta (unknown origin) aggregation by Thiazin-red R displacement fluorescence assay


ACS Med Chem Lett 5: 619-20 (2014)


Article DOI: 10.1021/ml500147n
BindingDB Entry DOI: 10.7270/Q2ZW1NGS
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (human))
BDBM50020862
PNG
(CHEMBL3286985)
Show SMILES COc1cc(\C=c2/sc3nc(cn3c2=O)-c2ccc(Cl)cc2)cc(O)c1O
Show InChI InChI=1S/C19H13ClN2O4S/c1-26-15-7-10(6-14(23)17(15)24)8-16-18(25)22-9-13(21-19(22)27-16)11-2-4-12(20)5-3-11/h2-9,23-24H,1H3/b16-8-
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n/an/a 18n/an/an/an/an/an/a



Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of amyloid beta (unknown origin) aggregation by Thiazin-red R displacement fluorescence assay


ACS Med Chem Lett 5: 619-20 (2014)


Article DOI: 10.1021/ml500147n
BindingDB Entry DOI: 10.7270/Q2ZW1NGS
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (human))
BDBM50020860
PNG
(CHEMBL3286983)
Show SMILES COc1cc(\C=c2/sc3nc(cn3c2=O)-c2ccc(Cl)cc2)cc(Cl)c1O
Show InChI InChI=1S/C19H12Cl2N2O3S/c1-26-15-7-10(6-13(21)17(15)24)8-16-18(25)23-9-14(22-19(23)27-16)11-2-4-12(20)5-3-11/h2-9,24H,1H3/b16-8-
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n/an/a 32n/an/an/an/an/an/a



Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of amyloid beta (unknown origin) aggregation by Thiazin-red R displacement fluorescence assay


ACS Med Chem Lett 5: 619-20 (2014)


Article DOI: 10.1021/ml500147n
BindingDB Entry DOI: 10.7270/Q2ZW1NGS
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (human))
BDBM50020864
PNG
(CHEMBL3286987)
Show SMILES COc1cc(\C=c2/sc3nc(cn3c2=O)-c2ccncc2C)cc(OC)c1O
Show InChI InChI=1S/C20H17N3O4S/c1-11-9-21-5-4-13(11)14-10-23-19(25)17(28-20(23)22-14)8-12-6-15(26-2)18(24)16(7-12)27-3/h4-10,24H,1-3H3/b17-8-
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Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of amyloid beta (unknown origin) aggregation by Thiazin-red R displacement fluorescence assay


ACS Med Chem Lett 5: 619-20 (2014)


Article DOI: 10.1021/ml500147n
BindingDB Entry DOI: 10.7270/Q2ZW1NGS
More data for this
Ligand-Target Pair
Tau


(Homo sapiens (Human))
BDBM50020863
PNG
(CHEMBL3286986)
Show SMILES COc1cc(\C=c2/sc3nc(cn3c2=O)-c2ccncc2C)ccc1O
Show InChI InChI=1S/C19H15N3O3S/c1-11-9-20-6-5-13(11)14-10-22-18(24)17(26-19(22)21-14)8-12-3-4-15(23)16(7-12)25-2/h3-10,23H,1-2H3/b17-8-
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Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of recombinant human microtubule associated protein tau aggregation by Thiazin-red R displacement fluorescence assay


ACS Med Chem Lett 5: 619-20 (2014)


Article DOI: 10.1021/ml500147n
BindingDB Entry DOI: 10.7270/Q2ZW1NGS
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (human))
BDBM50020858
PNG
(CHEMBL3286981)
Show SMILES COc1cc(\C=c2/sc3nc(cn3c2=O)-c2ccncc2)cc(OC)c1O
Show InChI InChI=1S/C19H15N3O4S/c1-25-14-7-11(8-15(26-2)17(14)23)9-16-18(24)22-10-13(21-19(22)27-16)12-3-5-20-6-4-12/h3-10,23H,1-2H3/b16-9-
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Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of amyloid beta (unknown origin) aggregation by Thiazin-red R displacement fluorescence assay


ACS Med Chem Lett 5: 619-20 (2014)


Article DOI: 10.1021/ml500147n
BindingDB Entry DOI: 10.7270/Q2ZW1NGS
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (human))
BDBM50020867
PNG
(CHEMBL3286989)
Show SMILES COc1cc(\C=c2/sc3nc(cn3c2=O)-c2cccc(c2)C(F)(F)F)cc(Cl)c1O
Show InChI InChI=1S/C20H12ClF3N2O3S/c1-29-15-6-10(5-13(21)17(15)27)7-16-18(28)26-9-14(25-19(26)30-16)11-3-2-4-12(8-11)20(22,23)24/h2-9,27H,1H3/b16-7-
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Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of amyloid beta (unknown origin) aggregation by Thiazin-red R displacement fluorescence assay


ACS Med Chem Lett 5: 619-20 (2014)


Article DOI: 10.1021/ml500147n
BindingDB Entry DOI: 10.7270/Q2ZW1NGS
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (human))
BDBM50020869
PNG
(CHEMBL3286990)
Show SMILES COc1cc(\C=c2/sc3nc(cn3c2=O)-c2cccc(OC(F)(F)F)c2)cc(F)c1O
Show InChI InChI=1S/C20H12F4N2O4S/c1-29-15-6-10(5-13(21)17(15)27)7-16-18(28)26-9-14(25-19(26)31-16)11-3-2-4-12(8-11)30-20(22,23)24/h2-9,27H,1H3/b16-7-
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n/an/a>1.00E+4n/an/an/an/an/an/a



Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of amyloid beta (unknown origin) aggregation by Thiazin-red R displacement fluorescence assay


ACS Med Chem Lett 5: 619-20 (2014)


Article DOI: 10.1021/ml500147n
BindingDB Entry DOI: 10.7270/Q2ZW1NGS
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (human))
BDBM50020863
PNG
(CHEMBL3286986)
Show SMILES COc1cc(\C=c2/sc3nc(cn3c2=O)-c2ccncc2C)ccc1O
Show InChI InChI=1S/C19H15N3O3S/c1-11-9-20-6-5-13(11)14-10-22-18(24)17(26-19(22)21-14)8-12-3-4-15(23)16(7-12)25-2/h3-10,23H,1-2H3/b17-8-
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Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of amyloid beta (unknown origin) aggregation by Thiazin-red R displacement fluorescence assay


ACS Med Chem Lett 5: 619-20 (2014)


Article DOI: 10.1021/ml500147n
BindingDB Entry DOI: 10.7270/Q2ZW1NGS
More data for this
Ligand-Target Pair