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34 molecules are shown

Wt: 388.3
BDBM50100132
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Wt: 333.2
BDBM50100133
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Wt: 283.4
BDBM50100134
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Wt: 240.3
BDBM50109052
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Wt: 287.1
BDBM50122788
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Wt: 305.1
BDBM50129783
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Wt: 284.3
BDBM50129784
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Wt: 240.3
BDBM50129788
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Wt: 268.3
BDBM50129790
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Wt: 254.3
BDBM50129791
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Wt: 256.3
BDBM50129793
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Wt: 325.1
BDBM50172482
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Wt: 244.2
BDBM50172473
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Wt: 211.2
BDBM50173649
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Wt: 225.2
BDBM50173647
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 59 hits for monomerid = 50100132,50100133,50100134,50109052,50122788,50129783,50129784,50129788,50129790,50129791,50129793,50172482,50172473,50173649,50173647   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
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
PDB
MMDB

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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))
BDBM50173647
PNG
((E)-4-(4-(methylamino)styryl)phenol | 4-(4-(methyl...)
Show SMILES CNc1ccc(\C=C\c2ccc(O)cc2)cc1
Show InChI InChI=1S/C15H15NO/c1-16-14-8-4-12(5-9-14)2-3-13-6-10-15(17)11-7-13/h2-11,16-17H,1H3/b3-2+
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1.20n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition constant for I-125-IMPY binding to amyloid plaques in Alzheimers disease brain homogenates


J Med Chem 48: 5980-8 (2005)


Article DOI: 10.1021/jm050166g
BindingDB Entry DOI: 10.7270/Q2TB17PR
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50173647
PNG
((E)-4-(4-(methylamino)styryl)phenol | 4-(4-(methyl...)
Show SMILES CNc1ccc(\C=C\c2ccc(O)cc2)cc1
Show InChI InChI=1S/C15H15NO/c1-16-14-8-4-12(5-9-14)2-3-13-6-10-15(17)11-7-13/h2-11,16-17H,1H3/b3-2+
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1.20n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Displacement of [125I]2-(4'-dimethylaminophenyl)-6-iodoimidazo[1,2-a]pyridine from beta amyloid peptide in brain tissue at 50 uL


J Med Chem 49: 2841-4 (2006)


Article DOI: 10.1021/jm051020k
BindingDB Entry DOI: 10.7270/Q2Q23ZT9
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))
BDBM50129784
PNG
(4-(6-Methoxybenzo[d]thiazol-2-yl)-N,N-dimethylanil...)
Show SMILES COc1ccc2nc(sc2c1)-c1ccc(cc1)N(C)C
Show InChI InChI=1S/C16H16N2OS/c1-18(2)12-6-4-11(5-7-12)16-17-14-9-8-13(19-3)10-15(14)20-16/h4-10H,1-3H3
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1.90n/an/an/an/an/an/an/an/a



University of Pittsburgh

Curated by ChEMBL


Assay Description
Binding affinity for Amyloid beta 1-40 aggregates in competition with [N-methyl-3H] BTA-1.


J Med Chem 46: 2740-54 (2003)


Article DOI: 10.1021/jm030026b
BindingDB Entry DOI: 10.7270/Q23R0S87
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50129793
PNG
(2-(4''-methylaminophenyl)-6-hydroxybenzothiazole |...)
Show SMILES CNc1ccc(cc1)-c1nc2ccc(O)cc2s1
Show InChI InChI=1S/C14H12N2OS/c1-15-10-4-2-9(3-5-10)14-16-12-7-6-11(17)8-13(12)18-14/h2-8,15,17H,1H3
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2.80n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Displacement of [125I]2-(4'-dimethylaminophenyl)-6-iodoimidazo[1,2-a]pyridine from beta amyloid peptide in brain tissue at 50 uL


J Med Chem 49: 2841-4 (2006)


Article DOI: 10.1021/jm051020k
BindingDB Entry DOI: 10.7270/Q2Q23ZT9
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50129793
PNG
(2-(4''-methylaminophenyl)-6-hydroxybenzothiazole |...)
Show SMILES CNc1ccc(cc1)-c1nc2ccc(O)cc2s1
Show InChI InChI=1S/C14H12N2OS/c1-15-10-4-2-9(3-5-10)14-16-12-7-6-11(17)8-13(12)18-14/h2-8,15,17H,1H3
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2.80n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition constant for I-125-IMPY binding to amyloid plaques in Alzheimers disease brain homogenates


J Med Chem 48: 5980-8 (2005)


Article DOI: 10.1021/jm050166g
BindingDB Entry DOI: 10.7270/Q2TB17PR
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
2.90n/an/an/an/an/an/an/an/a



University of Pittsburgh

Curated by ChEMBL


Assay Description
Binding affinity for Amyloid beta 1-40 aggregates in competition with [N-methyl-3H] BTA-1.


J Med Chem 46: 2740-54 (2003)


Article DOI: 10.1021/jm030026b
BindingDB Entry DOI: 10.7270/Q23R0S87
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50129791
PNG
((4-Benzothiazol-2-yl-phenyl)-dimethyl-amine | 4-(B...)
Show SMILES CN(C)c1ccc(cc1)-c1nc2ccccc2s1
Show InChI InChI=1S/C15H14N2S/c1-17(2)12-9-7-11(8-10-12)15-16-13-5-3-4-6-14(13)18-15/h3-10H,1-2H3
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PubMed
4n/an/an/an/an/an/an/an/a



University of Pittsburgh

Curated by ChEMBL


Assay Description
Binding affinity for Amyloid beta 1-40 aggregates in competition with [N-methyl-3H] BTA-1.


J Med Chem 46: 2740-54 (2003)


Article DOI: 10.1021/jm030026b
BindingDB Entry DOI: 10.7270/Q23R0S87
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50129793
PNG
(2-(4''-methylaminophenyl)-6-hydroxybenzothiazole |...)
Show SMILES CNc1ccc(cc1)-c1nc2ccc(O)cc2s1
Show InChI InChI=1S/C14H12N2OS/c1-15-10-4-2-9(3-5-10)14-16-12-7-6-11(17)8-13(12)18-14/h2-8,15,17H,1H3
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PubMed
4.30n/an/an/an/an/an/an/an/a



Nagasaki University

Curated by ChEMBL


Assay Description
Binding affinity to beta amyloid in human corpse AD brain


J Med Chem 49: 2725-30 (2006)


Article DOI: 10.1021/jm051176k
BindingDB Entry DOI: 10.7270/Q23B5ZRB
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50129793
PNG
(2-(4''-methylaminophenyl)-6-hydroxybenzothiazole |...)
Show SMILES CNc1ccc(cc1)-c1nc2ccc(O)cc2s1
Show InChI InChI=1S/C14H12N2OS/c1-15-10-4-2-9(3-5-10)14-16-12-7-6-11(17)8-13(12)18-14/h2-8,15,17H,1H3
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4.30n/an/an/an/an/an/an/an/a



University of Pittsburgh

Curated by ChEMBL


Assay Description
Binding affinity for Amyloid beta 1-40 aggregates in competition with [N-methyl-3H] BTA-1.


J Med Chem 46: 2740-54 (2003)


Article DOI: 10.1021/jm030026b
BindingDB Entry DOI: 10.7270/Q23R0S87
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))
BDBM50173647
PNG
((E)-4-(4-(methylamino)styryl)phenol | 4-(4-(methyl...)
Show SMILES CNc1ccc(\C=C\c2ccc(O)cc2)cc1
Show InChI InChI=1S/C15H15NO/c1-16-14-8-4-12(5-9-14)2-3-13-6-10-15(17)11-7-13/h2-11,16-17H,1H3/b3-2+
PDB
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PubMed
6n/an/an/an/an/an/an/an/a



Nagasaki University

Curated by ChEMBL


Assay Description
Binding affinity to beta amyloid in human corpse AD brain


J Med Chem 49: 2725-30 (2006)


Article DOI: 10.1021/jm051176k
BindingDB Entry DOI: 10.7270/Q23B5ZRB
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50129783
PNG
(4-(6-Bromo-benzothiazol-2-yl)-phenylamine | CHEMBL...)
Show SMILES Nc1ccc(cc1)-c1nc2ccc(Br)cc2s1
Show InChI InChI=1S/C13H9BrN2S/c14-9-3-6-11-12(7-9)17-13(16-11)8-1-4-10(15)5-2-8/h1-7H,15H2
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PubMed
7.20n/an/an/an/an/an/an/an/a



University of Pittsburgh

Curated by ChEMBL


Assay Description
Binding affinity for Amyloid beta 1-40 aggregates in competition with [N-methyl-3H] BTA-1.


J Med Chem 46: 2740-54 (2003)


Article DOI: 10.1021/jm030026b
BindingDB Entry DOI: 10.7270/Q23R0S87
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50129788
PNG
(2-(4-Aminophenyl)-6-methylbenzothiazole | 4-(6-Met...)
Show SMILES Cc1ccc2nc(sc2c1)-c1ccc(N)cc1
Show InChI InChI=1S/C14H12N2S/c1-9-2-7-12-13(8-9)17-14(16-12)10-3-5-11(15)6-4-10/h2-8H,15H2,1H3
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9.5n/an/an/an/an/an/an/an/a



University of Pittsburgh

Curated by ChEMBL


Assay Description
Binding affinity for Amyloid beta 1-40 aggregates in competition with [N-methyl-3H] BTA-1.


J Med Chem 46: 2740-54 (2003)


Article DOI: 10.1021/jm030026b
BindingDB Entry DOI: 10.7270/Q23R0S87
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50109052
PNG
((4-Benzothiazol-2-yl-phenyl)-methyl-amine | 4-(ben...)
Show SMILES CNc1ccc(cc1)-c1nc2ccccc2s1
Show InChI InChI=1S/C14H12N2S/c1-15-11-8-6-10(7-9-11)14-16-12-4-2-3-5-13(12)17-14/h2-9,15H,1H3
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US Patent
9.60n/an/an/an/an/an/an/an/a



The University of Pittsburgh—Of the Commonwealth System of Higher Education

US Patent




US Patent US10137210 (2018)


Article DOI: 10.1021/cc0301014
BindingDB Entry DOI: 10.7270/Q21C1ZXS
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50109052
PNG
((4-Benzothiazol-2-yl-phenyl)-methyl-amine | 4-(ben...)
Show SMILES CNc1ccc(cc1)-c1nc2ccccc2s1
Show InChI InChI=1S/C14H12N2S/c1-15-11-8-6-10(7-9-11)14-16-12-4-2-3-5-13(12)17-14/h2-9,15H,1H3
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11n/an/an/an/an/an/an/an/a



University of Pittsburgh

Curated by ChEMBL


Assay Description
Binding affinity for Amyloid beta 1-40 aggregates in competition with [N-methyl-3H] BTA-1.


J Med Chem 46: 2740-54 (2003)


Article DOI: 10.1021/jm030026b
BindingDB Entry DOI: 10.7270/Q23R0S87
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50129790
PNG
(CHEMBL329640 | Dimethyl-[4-(6-methyl-benzothiazol-...)
Show SMILES CN(C)c1ccc(cc1)-c1nc2ccc(C)cc2s1
Show InChI InChI=1S/C16H16N2S/c1-11-4-9-14-15(10-11)19-16(17-14)12-5-7-13(8-6-12)18(2)3/h4-10H,1-3H3
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64n/an/an/an/an/an/an/an/a



University of Pittsburgh

Curated by ChEMBL


Assay Description
Binding affinity for Amyloid beta 1-40 aggregates in competition with [N-methyl-3H] BTA-1.


J Med Chem 46: 2740-54 (2003)


Article DOI: 10.1021/jm030026b
BindingDB Entry DOI: 10.7270/Q23R0S87
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50173649
PNG
(4-[(E)-2-(4-Amino-phenyl)-vinyl]-phenol | CHEMBL19...)
Show SMILES Nc1ccc(\C=C\c2ccc(O)cc2)cc1
Show InChI InChI=1S/C14H13NO/c15-13-7-3-11(4-8-13)1-2-12-5-9-14(16)10-6-12/h1-10,16H,15H2/b2-1+
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95n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition constant for I-125-IMPY binding to amyloid plaques in Alzheimers disease brain homogenates


J Med Chem 48: 5980-8 (2005)


Article DOI: 10.1021/jm050166g
BindingDB Entry DOI: 10.7270/Q2TB17PR
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))
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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580n/an/an/an/an/an/an/an/a



University of Pittsburgh

Curated by ChEMBL


Assay Description
Binding affinity for Amyloid beta 1-40 aggregates fibrils in competition with BTA-1


J Med Chem 46: 2740-54 (2003)


Article DOI: 10.1021/jm030026b
BindingDB Entry DOI: 10.7270/Q23R0S87
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50122788
PNG
(2-(4-Bromo-phenyl)-6-methyl-imidazo[1,2-a]pyridine...)
Show SMILES Cc1ccc2nc(cn2c1)-c1ccc(Br)cc1
Show InChI InChI=1S/C14H11BrN2/c1-10-2-7-14-16-13(9-17(14)8-10)11-3-5-12(15)6-4-11/h2-9H,1H3
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638n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition constant against [125I]-7 (TZDM) binding to Amyloid beta 1-40 aggregates


J Med Chem 46: 237-43 (2003)


Article DOI: 10.1021/jm020351j
BindingDB Entry DOI: 10.7270/Q2WH2PBC
More data for this
Ligand-Target Pair
Acetylcholinesterase


(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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1.00E+3 -8.18n/an/an/an/an/a7.025



Mayo Clinic College of Medicine



Assay Description
Assays were conducted at 25 C in 20 mM sodium phosphate buffer (pH 7.0) and 0.01% bovine serum albumin unless otherwise noted. AChE concentrations we...


Biochemistry 52: 7486-99 (2013)


Article DOI: 10.1021/bi401043w
BindingDB Entry DOI: 10.7270/Q24X56GT
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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>1.00E+3n/an/an/an/an/an/an/an/a



Nagasaki University

Curated by ChEMBL


Assay Description
Displacement of [125I]6-iodo-4'-dimethyaminofl avone from beta amyloid (1-40) protein aggregates


J Med Chem 48: 7253-60 (2005)


Article DOI: 10.1021/jm050635e
BindingDB Entry DOI: 10.7270/Q2H70FC0
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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>1.00E+3n/an/an/an/an/an/an/an/a



Nagasaki University

Curated by ChEMBL


Assay Description
Displacement of [125I]6-iodo-4'-dimethyaminofl avone from beta amyloid (1-42) protein aggregates


J Med Chem 48: 7253-60 (2005)


Article DOI: 10.1021/jm050635e
BindingDB Entry DOI: 10.7270/Q2H70FC0
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))
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))
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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>2.40E+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))
BDBM50173647
PNG
((E)-4-(4-(methylamino)styryl)phenol | 4-(4-(methyl...)
Show SMILES CNc1ccc(\C=C\c2ccc(O)cc2)cc1
Show InChI InChI=1S/C15H15NO/c1-16-14-8-4-12(5-9-14)2-3-13-6-10-15(17)11-7-13/h2-11,16-17H,1H3/b3-2+
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>3.00E+3n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Displacement of [125I](E,E)-1-iodo-2,5-bis-(3-hydroxycarbonyl-4-methoxy)styrylbenzene from beta amyloid peptide in brain tissue at 50 uL


J Med Chem 49: 2841-4 (2006)


Article DOI: 10.1021/jm051020k
BindingDB Entry DOI: 10.7270/Q2Q23ZT9
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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>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
Cholinesterase


(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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3.62E+3n/an/an/an/an/an/an/an/a



Dalhousie University



Assay Description
Inhibition constant using AChE or BuChE.


Biochemistry 51: 7046-53 (2012)


Article DOI: 10.1021/bi300955k
BindingDB Entry DOI: 10.7270/Q2J101R6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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
Acetylcholinesterase


(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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4.99E+3n/an/an/an/an/an/an/an/a



Dalhousie University



Assay Description
Inhibition constant using AChE or BuChE.


Biochemistry 51: 7046-53 (2012)


Article DOI: 10.1021/bi300955k
BindingDB Entry DOI: 10.7270/Q2J101R6
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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>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
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50129793
PNG
(2-(4''-methylaminophenyl)-6-hydroxybenzothiazole |...)
Show SMILES CNc1ccc(cc1)-c1nc2ccc(O)cc2s1
Show InChI InChI=1S/C14H12N2OS/c1-15-10-4-2-9(3-5-10)14-16-12-7-6-11(17)8-13(12)18-14/h2-8,15,17H,1H3
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>1.00E+4n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Displacement of [125I](E,E)-1-iodo-2,5-bis-(3-hydroxycarbonyl-4-methoxy)styrylbenzene from beta amyloid peptide in brain tissue at 50 uL


J Med Chem 49: 2841-4 (2006)


Article DOI: 10.1021/jm051020k
BindingDB Entry DOI: 10.7270/Q2Q23ZT9
More data for this
Ligand-Target Pair
Cyclooxygenase-2 (COX-2)


(Mus musculus (Mouse))
BDBM50172473
PNG
((-)-(2R)-2-(2-fluorobiphenyl-4-yl)propanoic acid |...)
Show SMILES C[C@@H](C(O)=O)c1ccc(c(F)c1)-c1ccccc1
Show InChI InChI=1S/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)/t10-/m1/s1
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n/an/a 1.30E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of COX2-mediated 2-arachidonoylglycerol oxygenation in LPS/IFN-gamma-stimulated mouse RAW264.7 cells assessed as 2-AG to PGE2-G/PGD2-G con...


ACS Med Chem Lett 3: 759-763 (2012)


Article DOI: 10.1021/ml3001616
BindingDB Entry DOI: 10.7270/Q2FJ2HWS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tau


(Homo sapiens (Human))
BDBM50129793
PNG
(2-(4''-methylaminophenyl)-6-hydroxybenzothiazole |...)
Show SMILES CNc1ccc(cc1)-c1nc2ccc(O)cc2s1
Show InChI InChI=1S/C14H12N2OS/c1-15-10-4-2-9(3-5-10)14-16-12-7-6-11(17)8-13(12)18-14/h2-8,15,17H,1H3
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n/an/a 3.26E+3n/an/an/an/an/an/a



Technische Universit£t Darmstadt

Curated by ChEMBL


Assay Description
Displacement of thiazine red R from human Tau aggregate expressed in Escherichia coli after 30 mins by fluorimetric analysis


Bioorg Med Chem Lett 22: 7667-71 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.109
BindingDB Entry DOI: 10.7270/Q2TQ62PC
More data for this
Ligand-Target Pair
Luciferin 4-monooxygenase


(Photuris pennsylvanica)
BDBM50129791
PNG
((4-Benzothiazol-2-yl-phenyl)-dimethyl-amine | 4-(B...)
Show SMILES CN(C)c1ccc(cc1)-c1nc2ccccc2s1
Show InChI InChI=1S/C15H14N2S/c1-17(2)12-9-7-11(8-10-12)15-16-13-5-3-4-6-14(13)18-15/h3-10H,1-2H3
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n/an/a 1.07E+4n/an/an/an/an/an/a



National Institutes of Health

Curated by ChEMBL


Assay Description
Inhibition of luciferin binding site of Photuris pennsylvanica luciferase by competitive KinaseGlo luminescent assay


J Med Chem 52: 1450-8 (2010)


Article DOI: 10.1021/jm8014525
BindingDB Entry DOI: 10.7270/Q2XD11PW
More data for this
Ligand-Target Pair
Luciferin 4-monooxygenase


(Photuris pennsylvanica)
BDBM50129784
PNG
(4-(6-Methoxybenzo[d]thiazol-2-yl)-N,N-dimethylanil...)
Show SMILES COc1ccc2nc(sc2c1)-c1ccc(cc1)N(C)C
Show InChI InChI=1S/C16H16N2OS/c1-18(2)12-6-4-11(5-7-12)16-17-14-9-8-13(19-3)10-15(14)20-16/h4-10H,1-3H3
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n/an/a>5.00E+4n/an/an/an/an/an/a



National Institutes of Health

Curated by ChEMBL


Assay Description
Inhibition of luciferin binding site of Photuris pennsylvanica luciferase by competitive KinaseGlo luminescent assay


J Med Chem 52: 1450-8 (2010)


Article DOI: 10.1021/jm8014525
BindingDB Entry DOI: 10.7270/Q2XD11PW
More data for this
Ligand-Target Pair
Luciferin 4-monooxygenase


(Photinus pyralis)
BDBM50129784
PNG
(4-(6-Methoxybenzo[d]thiazol-2-yl)-N,N-dimethylanil...)
Show SMILES COc1ccc2nc(sc2c1)-c1ccc(cc1)N(C)C
Show InChI InChI=1S/C16H16N2OS/c1-18(2)12-6-4-11(5-7-12)16-17-14-9-8-13(19-3)10-15(14)20-16/h4-10H,1-3H3
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n/an/a 700n/an/an/an/an/an/a



National Institutes of Health

Curated by ChEMBL


Assay Description
Inhibition of luciferin binding site of Photinus pyralis luciferase by competitive inhibition assay


J Med Chem 52: 1450-8 (2010)


Article DOI: 10.1021/jm8014525
BindingDB Entry DOI: 10.7270/Q2XD11PW
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Luciferin 4-monooxygenase


(Photinus pyralis)
BDBM50129791
PNG
((4-Benzothiazol-2-yl-phenyl)-dimethyl-amine | 4-(B...)
Show SMILES CN(C)c1ccc(cc1)-c1nc2ccccc2s1
Show InChI InChI=1S/C15H14N2S/c1-17(2)12-9-7-11(8-10-12)15-16-13-5-3-4-6-14(13)18-15/h3-10H,1-2H3
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n/an/a 200n/an/an/an/an/an/a



National Institutes of Health

Curated by ChEMBL


Assay Description
Inhibition of luciferin binding site of Photinus pyralis luciferase by competitive inhibition assay


J Med Chem 52: 1450-8 (2010)


Article DOI: 10.1021/jm8014525
BindingDB Entry DOI: 10.7270/Q2XD11PW
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50172482
PNG
(1-(3',4'-Dichloro-2-fluoro-biphenyl-4-yl)-cyclopro...)
Show SMILES OC(=O)C1(CC1)c1ccc(c(F)c1)-c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C16H11Cl2FO2/c17-12-4-1-9(7-13(12)18)11-3-2-10(8-14(11)19)16(5-6-16)15(20)21/h1-4,7-8H,5-6H2,(H,20,21)
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n/an/a 3.80E+4n/an/an/an/an/an/a



Chiesi Farmaceutici S.p.A.

Curated by ChEMBL


Assay Description
Interaction with human cytochrome P450 isoform 2C9 expressed in baculovirus-insect cells


J Med Chem 48: 5705-20 (2005)


Article DOI: 10.1021/jm0502541
BindingDB Entry DOI: 10.7270/Q2CC106W
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50172482
PNG
(1-(3',4'-Dichloro-2-fluoro-biphenyl-4-yl)-cyclopro...)
Show SMILES OC(=O)C1(CC1)c1ccc(c(F)c1)-c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C16H11Cl2FO2/c17-12-4-1-9(7-13(12)18)11-3-2-10(8-14(11)19)16(5-6-16)15(20)21/h1-4,7-8H,5-6H2,(H,20,21)
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n/an/a 4.80E+4n/an/an/an/an/an/a



Chiesi Farmaceutici S.p.A.

Curated by ChEMBL


Assay Description
Interaction with human cytochrome P450 isoform 3A4 expressed in baculovirus-insect cells


J Med Chem 48: 5705-20 (2005)


Article DOI: 10.1021/jm0502541
BindingDB Entry DOI: 10.7270/Q2CC106W
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50172482
PNG
(1-(3',4'-Dichloro-2-fluoro-biphenyl-4-yl)-cyclopro...)
Show SMILES OC(=O)C1(CC1)c1ccc(c(F)c1)-c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C16H11Cl2FO2/c17-12-4-1-9(7-13(12)18)11-3-2-10(8-14(11)19)16(5-6-16)15(20)21/h1-4,7-8H,5-6H2,(H,20,21)
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n/an/a 2.50E+4n/an/an/an/an/an/a



Chiesi Farmaceutici S.p.A.

Curated by ChEMBL


Assay Description
Interaction with human cytochrome P450 isoform 2C19 expressed in baculovirus-insect cells


J Med Chem 48: 5705-20 (2005)


Article DOI: 10.1021/jm0502541
BindingDB Entry DOI: 10.7270/Q2CC106W
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50172482
PNG
(1-(3',4'-Dichloro-2-fluoro-biphenyl-4-yl)-cyclopro...)
Show SMILES OC(=O)C1(CC1)c1ccc(c(F)c1)-c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C16H11Cl2FO2/c17-12-4-1-9(7-13(12)18)11-3-2-10(8-14(11)19)16(5-6-16)15(20)21/h1-4,7-8H,5-6H2,(H,20,21)
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n/an/a 1.40E+4n/an/an/an/an/an/a



Chiesi Farmaceutici S.p.A.

Curated by ChEMBL


Assay Description
Concentration required to inhibit A beta 40 peptide 100 uM


J Med Chem 48: 5705-20 (2005)


Article DOI: 10.1021/jm0502541
BindingDB Entry DOI: 10.7270/Q2CC106W
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50172482
PNG
(1-(3',4'-Dichloro-2-fluoro-biphenyl-4-yl)-cyclopro...)
Show SMILES OC(=O)C1(CC1)c1ccc(c(F)c1)-c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C16H11Cl2FO2/c17-12-4-1-9(7-13(12)18)11-3-2-10(8-14(11)19)16(5-6-16)15(20)21/h1-4,7-8H,5-6H2,(H,20,21)
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n/an/a 4.10E+4n/an/an/an/an/an/a



Chiesi Farmaceutici S.p.A.

Curated by ChEMBL


Assay Description
Inhibitory concentration against beta-amyloid-42 (Abeta42) secretion was evaluated in human neuroglioma cells (H4-APP695NL)


J Med Chem 48: 5705-20 (2005)


Article DOI: 10.1021/jm0502541
BindingDB Entry DOI: 10.7270/Q2CC106W
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50172473
PNG
((-)-(2R)-2-(2-fluorobiphenyl-4-yl)propanoic acid |...)
Show SMILES C[C@@H](C(O)=O)c1ccc(c(F)c1)-c1ccccc1
Show InChI InChI=1S/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)/t10-/m1/s1
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n/an/a 1.23E+5n/an/an/an/an/an/a



Chiesi Farmaceutici S.p.A.

Curated by ChEMBL


Assay Description
Concentration required to inhibit cyclooxygenase-2 in human blood


J Med Chem 48: 5705-20 (2005)


Article DOI: 10.1021/jm0502541
BindingDB Entry DOI: 10.7270/Q2CC106W
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
COX-1


(RAT)
BDBM50172473
PNG
((-)-(2R)-2-(2-fluorobiphenyl-4-yl)propanoic acid |...)
Show SMILES C[C@@H](C(O)=O)c1ccc(c(F)c1)-c1ccccc1
Show InChI InChI=1S/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)/t10-/m1/s1
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n/an/a 4.40E+4n/an/an/an/an/an/a



Chiesi Farmaceutici S.p.A.

Curated by ChEMBL


Assay Description
Concentration required to inhibit cyclooxygenase-1 in rat blood


J Med Chem 48: 5705-20 (2005)


Article DOI: 10.1021/jm0502541
BindingDB Entry DOI: 10.7270/Q2CC106W
More data for this
Ligand-Target Pair
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