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Compile Data Set for Download or QSAR

Found 26 hits Enz. Inhib. hit(s) with all data for entry = 50010919   
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
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50100131
PNG
(5-(Biphenyl-4-ylazo)-bis (2-hydroxy-benzoic acid)(...)
Show SMILES OC(=O)c1cc(ccc1O)N=Nc1ccc(cc1)-c1ccc(cc1)N=Nc1ccc(O)c(c1)C(O)=O |w:25.28,11.12|
Show InChI InChI=1S/C26H18N4O6/c31-23-11-9-19(13-21(23)25(33)34)29-27-17-5-1-15(2-6-17)16-3-7-18(8-4-16)28-30-20-10-12-24(32)22(14-20)26(35)36/h1-14,31-32H,(H,33,34)(H,35,36)
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0.140n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition constant for aggregates of amyloid beta compared to [125I]-IMSB


J Med Chem 44: 1905-14 (2001)


BindingDB Entry DOI: 10.7270/Q2V69HV8
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50100135
PNG
((E,E)-1-iodo-2,5-bis-(3-hydroxycarbonyl-4-methoxy)...)
Show SMILES COc1ccc(\C=C\c2ccc(\C=C\c3ccc(OC)c(c3)C(O)=O)c(I)c2)cc1C(O)=O
Show InChI InChI=1S/C26H21IO6/c1-32-23-11-7-16(13-20(23)25(28)29)3-4-18-6-10-19(22(27)15-18)9-5-17-8-12-24(33-2)21(14-17)26(30)31/h3-15H,1-2H3,(H,28,29)(H,30,31)/b4-3+,9-5+
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0.170n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition constant for aggregates of amyloid beta compared to [125I]-IMSB


J Med Chem 44: 1905-14 (2001)


BindingDB Entry DOI: 10.7270/Q2V69HV8
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50100131
PNG
(5-(Biphenyl-4-ylazo)-bis (2-hydroxy-benzoic acid)(...)
Show SMILES OC(=O)c1cc(ccc1O)N=Nc1ccc(cc1)-c1ccc(cc1)N=Nc1ccc(O)c(c1)C(O)=O |w:25.28,11.12|
Show InChI InChI=1S/C26H18N4O6/c31-23-11-9-19(13-21(23)25(33)34)29-27-17-5-1-15(2-6-17)16-3-7-18(8-4-16)28-30-20-10-12-24(32)22(14-20)26(35)36/h1-14,31-32H,(H,33,34)(H,35,36)
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0.400n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition constant of compound on ligand binding to aggregates of Amyloid beta was measured by comparing with [125I]-IMSB


J Med Chem 44: 1905-14 (2001)


BindingDB Entry DOI: 10.7270/Q2V69HV8
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50100135
PNG
((E,E)-1-iodo-2,5-bis-(3-hydroxycarbonyl-4-methoxy)...)
Show SMILES COc1ccc(\C=C\c2ccc(\C=C\c3ccc(OC)c(c3)C(O)=O)c(I)c2)cc1C(O)=O
Show InChI InChI=1S/C26H21IO6/c1-32-23-11-7-16(13-20(23)25(28)29)3-4-18-6-10-19(22(27)15-18)9-5-17-8-12-24(33-2)21(14-17)26(30)31/h3-15H,1-2H3,(H,28,29)(H,30,31)/b4-3+,9-5+
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0.800n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition constant for aggregates of amyloid beta compared to [125I]-IMSB


J Med Chem 44: 1905-14 (2001)


BindingDB Entry DOI: 10.7270/Q2V69HV8
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50100133
PNG
(CHEMBL55401 | [4-(6-Bromo-benzothiazol-2-yl)-pheny...)
Show SMILES CN(C)c1ccc(cc1)-c1nc2ccc(Br)cc2s1
Show InChI InChI=1S/C15H13BrN2S/c1-18(2)12-6-3-10(4-7-12)15-17-13-8-5-11(16)9-14(13)19-15/h3-9H,1-2H3
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0.800n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition constant for amyloid beta compared to [125I]-TZDM


J Med Chem 44: 1905-14 (2001)


BindingDB Entry DOI: 10.7270/Q2V69HV8
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50100130
PNG
(4-(6-Iodobenzo[d]thiazol-2-yl)-N,N-dimethylaniline...)
Show SMILES CN(C)c1ccc(cc1)-c1nc2ccc(I)cc2s1
Show InChI InChI=1S/C15H13IN2S/c1-18(2)12-6-3-10(4-7-12)15-17-13-8-5-11(16)9-14(13)19-15/h3-9H,1-2H3
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0.900n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition constant for amyloid beta compared to [125I]-TZDM


J Med Chem 44: 1905-14 (2001)


BindingDB Entry DOI: 10.7270/Q2V69HV8
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50100132
PNG
(6-Bromo-2-[4-(4-methyl-piperazin-1-yl)-phenyl]-ben...)
Show SMILES CN1CCN(CC1)c1ccc(cc1)-c1nc2ccc(Br)cc2s1
Show InChI InChI=1S/C18H18BrN3S/c1-21-8-10-22(11-9-21)15-5-2-13(3-6-15)18-20-16-7-4-14(19)12-17(16)23-18/h2-7,12H,8-11H2,1H3
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1.60n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition constant for amyloid beta compared to [125I]-TZDM


J Med Chem 44: 1905-14 (2001)


BindingDB Entry DOI: 10.7270/Q2V69HV8
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50100133
PNG
(CHEMBL55401 | [4-(6-Bromo-benzothiazol-2-yl)-pheny...)
Show SMILES CN(C)c1ccc(cc1)-c1nc2ccc(Br)cc2s1
Show InChI InChI=1S/C15H13BrN2S/c1-18(2)12-6-3-10(4-7-12)15-17-13-8-5-11(16)9-14(13)19-15/h3-9H,1-2H3
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1.90n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition constant for amyloid beta compared to [125I]-TZDM


J Med Chem 44: 1905-14 (2001)


BindingDB Entry DOI: 10.7270/Q2V69HV8
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50100130
PNG
(4-(6-Iodobenzo[d]thiazol-2-yl)-N,N-dimethylaniline...)
Show SMILES CN(C)c1ccc(cc1)-c1nc2ccc(I)cc2s1
Show InChI InChI=1S/C15H13IN2S/c1-18(2)12-6-3-10(4-7-12)15-17-13-8-5-11(16)9-14(13)19-15/h3-9H,1-2H3
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2.20n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition constant for amyloid beta compared to [125I]-TZDM


J Med Chem 44: 1905-14 (2001)


BindingDB Entry DOI: 10.7270/Q2V69HV8
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50100132
PNG
(6-Bromo-2-[4-(4-methyl-piperazin-1-yl)-phenyl]-ben...)
Show SMILES CN1CCN(CC1)c1ccc(cc1)-c1nc2ccc(Br)cc2s1
Show InChI InChI=1S/C18H18BrN3S/c1-21-8-10-22(11-9-21)15-5-2-13(3-6-15)18-20-16-7-4-14(19)12-17(16)23-18/h2-7,12H,8-11H2,1H3
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5n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition constant for amyloid beta compared to [125I]-TZDM


J Med Chem 44: 1905-14 (2001)


BindingDB Entry DOI: 10.7270/Q2V69HV8
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50100136
PNG
(6-Iodo-2-[4-(4-methyl-piperazin-1-yl)-phenyl]-benz...)
Show SMILES CN1CCN(CC1)c1ccc(cc1)-c1nc2ccc(I)cc2s1
Show InChI InChI=1S/C18H18IN3S/c1-21-8-10-22(11-9-21)15-5-2-13(3-6-15)18-20-16-7-4-14(19)12-17(16)23-18/h2-7,12H,8-11H2,1H3
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5.40n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition constant for amyloid beta compared to [125I]-TZDM


J Med Chem 44: 1905-14 (2001)


BindingDB Entry DOI: 10.7270/Q2V69HV8
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50100136
PNG
(6-Iodo-2-[4-(4-methyl-piperazin-1-yl)-phenyl]-benz...)
Show SMILES CN1CCN(CC1)c1ccc(cc1)-c1nc2ccc(I)cc2s1
Show InChI InChI=1S/C18H18IN3S/c1-21-8-10-22(11-9-21)15-5-2-13(3-6-15)18-20-16-7-4-14(19)12-17(16)23-18/h2-7,12H,8-11H2,1H3
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6.40n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition constant for amyloid beta compared to [125I]-TZDM


J Med Chem 44: 1905-14 (2001)


BindingDB Entry DOI: 10.7270/Q2V69HV8
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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116n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition constant for amyloid beta compared to [125I]-TZDM


J Med Chem 44: 1905-14 (2001)


BindingDB Entry DOI: 10.7270/Q2V69HV8
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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294n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition constant for amyloid beta compared to [125I]-TZDM


J Med Chem 44: 1905-14 (2001)


BindingDB Entry DOI: 10.7270/Q2V69HV8
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50100135
PNG
((E,E)-1-iodo-2,5-bis-(3-hydroxycarbonyl-4-methoxy)...)
Show SMILES COc1ccc(\C=C\c2ccc(\C=C\c3ccc(OC)c(c3)C(O)=O)c(I)c2)cc1C(O)=O
Show InChI InChI=1S/C26H21IO6/c1-32-23-11-7-16(13-20(23)25(28)29)3-4-18-6-10-19(22(27)15-18)9-5-17-8-12-24(33-2)21(14-17)26(30)31/h3-15H,1-2H3,(H,28,29)(H,30,31)/b4-3+,9-5+
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>1.00E+3n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition constant for amyloid beta compared to [125I]-TZDM


J Med Chem 44: 1905-14 (2001)


BindingDB Entry DOI: 10.7270/Q2V69HV8
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50100131
PNG
(5-(Biphenyl-4-ylazo)-bis (2-hydroxy-benzoic acid)(...)
Show SMILES OC(=O)c1cc(ccc1O)N=Nc1ccc(cc1)-c1ccc(cc1)N=Nc1ccc(O)c(c1)C(O)=O |w:25.28,11.12|
Show InChI InChI=1S/C26H18N4O6/c31-23-11-9-19(13-21(23)25(33)34)29-27-17-5-1-15(2-6-17)16-3-7-18(8-4-16)28-30-20-10-12-24(32)22(14-20)26(35)36/h1-14,31-32H,(H,33,34)(H,35,36)
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>1.00E+3n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition constant for amyloid beta compared to [125I]-TZDM


J Med Chem 44: 1905-14 (2001)


BindingDB Entry DOI: 10.7270/Q2V69HV8
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50100132
PNG
(6-Bromo-2-[4-(4-methyl-piperazin-1-yl)-phenyl]-ben...)
Show SMILES CN1CCN(CC1)c1ccc(cc1)-c1nc2ccc(Br)cc2s1
Show InChI InChI=1S/C18H18BrN3S/c1-21-8-10-22(11-9-21)15-5-2-13(3-6-15)18-20-16-7-4-14(19)12-17(16)23-18/h2-7,12H,8-11H2,1H3
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>2.00E+3n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition constant for aggregates of amyloid beta compared to [125I]-IMSB


J Med Chem 44: 1905-14 (2001)


BindingDB Entry DOI: 10.7270/Q2V69HV8
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50100133
PNG
(CHEMBL55401 | [4-(6-Bromo-benzothiazol-2-yl)-pheny...)
Show SMILES CN(C)c1ccc(cc1)-c1nc2ccc(Br)cc2s1
Show InChI InChI=1S/C15H13BrN2S/c1-18(2)12-6-3-10(4-7-12)15-17-13-8-5-11(16)9-14(13)19-15/h3-9H,1-2H3
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>2.00E+3n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition constant for aggregates of amyloid beta compared to [125I]-IMSB


J Med Chem 44: 1905-14 (2001)


BindingDB Entry DOI: 10.7270/Q2V69HV8
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50100136
PNG
(6-Iodo-2-[4-(4-methyl-piperazin-1-yl)-phenyl]-benz...)
Show SMILES CN1CCN(CC1)c1ccc(cc1)-c1nc2ccc(I)cc2s1
Show InChI InChI=1S/C18H18IN3S/c1-21-8-10-22(11-9-21)15-5-2-13(3-6-15)18-20-16-7-4-14(19)12-17(16)23-18/h2-7,12H,8-11H2,1H3
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>2.00E+3n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition constant for aggregates of amyloid beta compared to [125I]-IMSB


J Med Chem 44: 1905-14 (2001)


BindingDB Entry DOI: 10.7270/Q2V69HV8
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50100130
PNG
(4-(6-Iodobenzo[d]thiazol-2-yl)-N,N-dimethylaniline...)
Show SMILES CN(C)c1ccc(cc1)-c1nc2ccc(I)cc2s1
Show InChI InChI=1S/C15H13IN2S/c1-18(2)12-6-3-10(4-7-12)15-17-13-8-5-11(16)9-14(13)19-15/h3-9H,1-2H3
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>2.00E+3n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition constant for aggregates of amyloid beta compared to [125I]-IMSB


J Med Chem 44: 1905-14 (2001)


BindingDB Entry DOI: 10.7270/Q2V69HV8
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50100131
PNG
(5-(Biphenyl-4-ylazo)-bis (2-hydroxy-benzoic acid)(...)
Show SMILES OC(=O)c1cc(ccc1O)N=Nc1ccc(cc1)-c1ccc(cc1)N=Nc1ccc(O)c(c1)C(O)=O |w:25.28,11.12|
Show InChI InChI=1S/C26H18N4O6/c31-23-11-9-19(13-21(23)25(33)34)29-27-17-5-1-15(2-6-17)16-3-7-18(8-4-16)28-30-20-10-12-24(32)22(14-20)26(35)36/h1-14,31-32H,(H,33,34)(H,35,36)
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>2.00E+3n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition constant of compound on ligand binding to aggregates of Amyloid beta was measured by comparing with [125I]-TZDM


J Med Chem 44: 1905-14 (2001)


BindingDB Entry DOI: 10.7270/Q2V69HV8
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50100132
PNG
(6-Bromo-2-[4-(4-methyl-piperazin-1-yl)-phenyl]-ben...)
Show SMILES CN1CCN(CC1)c1ccc(cc1)-c1nc2ccc(Br)cc2s1
Show InChI InChI=1S/C18H18BrN3S/c1-21-8-10-22(11-9-21)15-5-2-13(3-6-15)18-20-16-7-4-14(19)12-17(16)23-18/h2-7,12H,8-11H2,1H3
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UniChem

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PubMed
>2.40E+3n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition constant for aggregates of amyloid beta compared to [125I]-IMSB


J Med Chem 44: 1905-14 (2001)


BindingDB Entry DOI: 10.7270/Q2V69HV8
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50100133
PNG
(CHEMBL55401 | [4-(6-Bromo-benzothiazol-2-yl)-pheny...)
Show SMILES CN(C)c1ccc(cc1)-c1nc2ccc(Br)cc2s1
Show InChI InChI=1S/C15H13BrN2S/c1-18(2)12-6-3-10(4-7-12)15-17-13-8-5-11(16)9-14(13)19-15/h3-9H,1-2H3
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PubMed
>3.00E+3n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition constant for aggregates of amyloid beta compared to [125I]-IMSB


J Med Chem 44: 1905-14 (2001)


BindingDB Entry DOI: 10.7270/Q2V69HV8
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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>4.00E+3n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition constant for aggregates of amyloid beta compared to [125I]-IMSB


J Med Chem 44: 1905-14 (2001)


BindingDB Entry DOI: 10.7270/Q2V69HV8
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50100130
PNG
(4-(6-Iodobenzo[d]thiazol-2-yl)-N,N-dimethylaniline...)
Show SMILES CN(C)c1ccc(cc1)-c1nc2ccc(I)cc2s1
Show InChI InChI=1S/C15H13IN2S/c1-18(2)12-6-3-10(4-7-12)15-17-13-8-5-11(16)9-14(13)19-15/h3-9H,1-2H3
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>5.00E+3n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition constant for aggregates of amyloid beta compared to [125I]-IMSB


J Med Chem 44: 1905-14 (2001)


BindingDB Entry DOI: 10.7270/Q2V69HV8
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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PubMed
>9.00E+3n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition constant for aggregates of amyloid beta compared to [125I]-IMSB


J Med Chem 44: 1905-14 (2001)


BindingDB Entry DOI: 10.7270/Q2V69HV8
More data for this
Ligand-Target Pair