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Compile Data Set for Download or QSAR

Found 93 hits with Last Name = 'lee' and Initial = 'vm'   
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))
BDBM50101410
PNG
((trans,trans)-1-bromo-2,5-bis-(3-hydroxycarbonyl-4...)
Show SMILES OC(=O)c1cc(\C=C\c2ccc(\C=C\c3ccc(O)c(c3)C(O)=O)c(Br)c2)ccc1O
Show InChI InChI=1S/C24H17BrO6/c25-20-13-16(2-1-14-5-9-21(26)18(11-14)23(28)29)4-8-17(20)7-3-15-6-10-22(27)19(12-15)24(30)31/h1-13,26-27H,(H,28,29)(H,30,31)/b2-1+,7-3+
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0.110n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibitory activity against binding of [125I]-IMSB to amyloid beta in brain


J Med Chem 44: 2270-5 (2001)


BindingDB Entry DOI: 10.7270/Q22J6B4Z
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50101411
PNG
(5-[2-bromo-4-(3-carboxy-4-hydroxyphenethyl)pheneth...)
Show SMILES OC(=O)c1cc(\C=C/c2ccc(\C=C/c3ccc(O)c(c3)C(O)=O)c(Br)c2)ccc1O
Show InChI InChI=1S/C24H17BrO6/c25-20-13-16(2-1-14-5-9-21(26)18(11-14)23(28)29)4-8-17(20)7-3-15-6-10-22(27)19(12-15)24(30)31/h1-13,26-27H,(H,28,29)(H,30,31)/b2-1-,7-3-
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0.130n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibitory activity against binding of [125I]-IMSB to amyloid beta in brain


J Med Chem 44: 2270-5 (2001)


BindingDB Entry DOI: 10.7270/Q22J6B4Z
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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0.140n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibitory activity against binding of [125I]-IMSB to amyloid beta in brain


J Med Chem 44: 2270-5 (2001)


BindingDB Entry DOI: 10.7270/Q22J6B4Z
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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0.140n/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))
BDBM50101413
PNG
(5-[2-bromo-4-(3-carboxy-4-hydroxyphenethyl)pheneth...)
Show SMILES OC(=O)c1cc(\C=C\c2ccc(\C=C/c3ccc(O)c(c3)C(O)=O)c(Br)c2)ccc1O
Show InChI InChI=1S/C24H17BrO6/c25-20-13-16(2-1-14-5-9-21(26)18(11-14)23(28)29)4-8-17(20)7-3-15-6-10-22(27)19(12-15)24(30)31/h1-13,26-27H,(H,28,29)(H,30,31)/b2-1+,7-3-
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0.190n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibitory activity against binding of [125I]-IMSB to amyloid beta in brain


J Med Chem 44: 2270-5 (2001)


BindingDB Entry DOI: 10.7270/Q22J6B4Z
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50101412
PNG
(5-[2-bromo-4-(3-carboxy-4-hydroxyphenethyl)pheneth...)
Show SMILES OC(=O)c1cc(\C=C/c2ccc(\C=C\c3ccc(O)c(c3)C(O)=O)c(Br)c2)ccc1O
Show InChI InChI=1S/C24H17BrO6/c25-20-13-16(2-1-14-5-9-21(26)18(11-14)23(28)29)4-8-17(20)7-3-15-6-10-22(27)19(12-15)24(30)31/h1-13,26-27H,(H,28,29)(H,30,31)/b2-1-,7-3+
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0.270n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibitory activity against binding of [125I]-IMSB to amyloid beta in brain


J Med Chem 44: 2270-5 (2001)


BindingDB Entry DOI: 10.7270/Q22J6B4Z
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))
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))
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))
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))
BDBM26193
PNG
(2-Hydroxybenzoate, I | 2-hydroxybenzoic acid | CHE...)
Show SMILES OC(=O)c1ccccc1O
Show InChI InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)
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>1.80E+3n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibitory activity against binding of [125I]-IMSB to amyloid beta in brain


J Med Chem 44: 2270-5 (2001)


BindingDB Entry DOI: 10.7270/Q22J6B4Z
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))
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))
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))
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))
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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>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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>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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>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
Prostanoid TP receptor


(Homo sapiens (Human))
BDBM50026750
PNG
(CHEMBL3354618)
Show SMILES Cc1cccc(C)c1C1=C(O)CC(Cc2cccc3CC(CCc23)NS(=O)(=O)c2ccc(Cl)cc2)C1=O |c:9|
Show InChI InChI=1/C30H30ClNO4S/c1-18-5-3-6-19(2)28(18)29-27(33)17-22(30(29)34)15-20-7-4-8-21-16-24(11-14-26(20)21)32-37(35,36)25-12-9-23(31)10-13-25/h3-10,12-13,22,24,32-33H,11,14-17H2,1-2H3
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n/an/a 0.0150n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Antagonist activity against human thromboxane A2 receptor alpha expressed in QBI-HEK293A cells assessed as reduction in I-BOP-induced inositol monoph...


ACS Med Chem Lett 5: 1015-20 (2014)


Article DOI: 10.1021/ml5002085
BindingDB Entry DOI: 10.7270/Q27M09HF
More data for this
Ligand-Target Pair
Prostanoid TP receptor


(Homo sapiens (Human))
BDBM50026748
PNG
(CHEMBL3354616)
Show SMILES COc1ccc(cc1)C1=C(O)CC(Cc2cccc3CC(CCc23)NS(=O)(=O)c2ccc(Cl)cc2)C1=O |c:9|
Show InChI InChI=1/C29H28ClNO5S/c1-36-24-10-5-18(6-11-24)28-27(32)17-21(29(28)33)15-19-3-2-4-20-16-23(9-14-26(19)20)31-37(34,35)25-12-7-22(30)8-13-25/h2-8,10-13,21,23,31-32H,9,14-17H2,1H3
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n/an/a 0.0520n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Antagonist activity against human thromboxane A2 receptor alpha expressed in QBI-HEK293A cells assessed as reduction in I-BOP-induced inositol monoph...


ACS Med Chem Lett 5: 1015-20 (2014)


Article DOI: 10.1021/ml5002085
BindingDB Entry DOI: 10.7270/Q27M09HF
More data for this
Ligand-Target Pair
Prostanoid TP receptor


(Homo sapiens (Human))
BDBM50058027
PNG
(CHEMBL29374)
Show SMILES OC(=O)CCc1cccc2CC(CCc12)NS(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1/C19H20ClNO4S/c20-15-5-8-17(9-6-15)26(24,25)21-16-7-10-18-13(4-11-19(22)23)2-1-3-14(18)12-16/h1-3,5-6,8-9,16,21H,4,7,10-12H2,(H,22,23)
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n/an/a 2.60n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of human TP receptor expressed in QBI-HEK 293A cells assessed as IP3 metabolite level after 1 hr by HTRF assay


Bioorg Med Chem Lett 24: 4171-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.047
BindingDB Entry DOI: 10.7270/Q2QF8VJ5
More data for this
Ligand-Target Pair
TBXA2R


(MOUSE)
BDBM50353639
PNG
(CHEMBL1829806)
Show SMILES CC1C(=O)CC(Cc2cccc(CCNS(=O)(=O)c3ccc(Cl)cc3)c2)C1=O
Show InChI InChI=1S/C21H22ClNO4S/c1-14-20(24)13-17(21(14)25)12-16-4-2-3-15(11-16)9-10-23-28(26,27)19-7-5-18(22)6-8-19/h2-8,11,14,17,23H,9-10,12-13H2,1H3
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n/an/a 3.10n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Antagonist activity at mouse prostanoid TP receptor expressed in QBI-HEK 293A cells assessed as inhibition of 1-BOP-induced increase in inositol mono...


J Med Chem 54: 6969-83 (2011)


Article DOI: 10.1021/jm200980u
BindingDB Entry DOI: 10.7270/Q2H995KG
More data for this
Ligand-Target Pair
Prostanoid TP receptor


(Homo sapiens (Human))
BDBM50026760
PNG
(CHEMBL3354614)
Show SMILES OC1=C(C(=O)C(Cc2cccc3CC(CCc23)NS(=O)(=O)c2ccc(Cl)cc2)C1)c1ccccc1 |t:1|
Show InChI InChI=1/C28H26ClNO4S/c29-22-9-12-24(13-10-22)35(33,34)30-23-11-14-25-19(7-4-8-20(25)16-23)15-21-17-26(31)27(28(21)32)18-5-2-1-3-6-18/h1-10,12-13,21,23,30-31H,11,14-17H2
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n/an/a 3.90n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Antagonist activity against human thromboxane A2 receptor alpha expressed in QBI-HEK293A cells assessed as reduction in I-BOP-induced inositol monoph...


ACS Med Chem Lett 5: 1015-20 (2014)


Article DOI: 10.1021/ml5002085
BindingDB Entry DOI: 10.7270/Q27M09HF
More data for this
Ligand-Target Pair
TBXA2R


(MOUSE)
BDBM50353632
PNG
(CHEMBL1829812)
Show SMILES OC1CC(Cc2cccc(CCNS(=O)(=O)c3ccc(Cl)cc3)c2)C(=O)C1CC1CC1
Show InChI InChI=1S/C24H28ClNO4S/c25-20-6-8-21(9-7-20)31(29,30)26-11-10-16-2-1-3-18(12-16)13-19-15-23(27)22(24(19)28)14-17-4-5-17/h1-3,6-9,12,17,19,22-23,26-27H,4-5,10-11,13-15H2
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n/an/a 5.80n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Antagonist activity at mouse prostanoid TP receptor expressed in QBI-HEK 293A cells assessed as inhibition of 1-BOP-induced increase in inositol mono...


J Med Chem 54: 6969-83 (2011)


Article DOI: 10.1021/jm200980u
BindingDB Entry DOI: 10.7270/Q2H995KG
More data for this
Ligand-Target Pair
Prostanoid TP receptor


(Homo sapiens (Human))
BDBM50026761
PNG
(CHEMBL3354615)
Show SMILES OC1=C(C(=O)C(Cc2cccc3CC(CCc23)NS(=O)(=O)c2ccc(Cl)cc2)C1)c1ccc(F)cc1 |t:1|
Show InChI InChI=1/C28H25ClFNO4S/c29-21-6-11-24(12-7-21)36(34,35)31-23-10-13-25-18(2-1-3-19(25)15-23)14-20-16-26(32)27(28(20)33)17-4-8-22(30)9-5-17/h1-9,11-12,20,23,31-32H,10,13-16H2
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n/an/a 6.5n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Antagonist activity against human thromboxane A2 receptor alpha expressed in QBI-HEK293A cells assessed as reduction in I-BOP-induced inositol monoph...


ACS Med Chem Lett 5: 1015-20 (2014)


Article DOI: 10.1021/ml5002085
BindingDB Entry DOI: 10.7270/Q27M09HF
More data for this
Ligand-Target Pair
TBXA2R


(MOUSE)
BDBM50353635
PNG
(CHEMBL1829801)
Show SMILES Clc1ccc(cc1)S(=O)(=O)NCCc1cccc(CCc2nnn[nH]2)c1
Show InChI InChI=1S/C17H18ClN5O2S/c18-15-5-7-16(8-6-15)26(24,25)19-11-10-14-3-1-2-13(12-14)4-9-17-20-22-23-21-17/h1-3,5-8,12,19H,4,9-11H2,(H,20,21,22,23)
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n/an/a 8n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Antagonist activity at mouse prostanoid TP receptor expressed in QBI-HEK 293A cells assessed as inhibition of 1-BOP-induced increase in inositol mono...


J Med Chem 54: 6969-83 (2011)


Article DOI: 10.1021/jm200980u
BindingDB Entry DOI: 10.7270/Q2H995KG
More data for this
Ligand-Target Pair
TBXA2R


(MOUSE)
BDBM50353643
PNG
(CHEMBL1829808)
Show SMILES CCC1C(=O)CC(Cc2cccc(CCNS(=O)(=O)c3ccc(Cl)cc3)c2)C1=O
Show InChI InChI=1S/C22H24ClNO4S/c1-2-20-21(25)14-17(22(20)26)13-16-5-3-4-15(12-16)10-11-24-29(27,28)19-8-6-18(23)7-9-19/h3-9,12,17,20,24H,2,10-11,13-14H2,1H3
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n/an/a 9.40n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Antagonist activity at mouse prostanoid TP receptor expressed in QBI-HEK 293A cells assessed as inhibition of 1-BOP-induced increase in inositol mono...


J Med Chem 54: 6969-83 (2011)


Article DOI: 10.1021/jm200980u
BindingDB Entry DOI: 10.7270/Q2H995KG
More data for this
Ligand-Target Pair
Prostanoid TP receptor


(Homo sapiens (Human))
BDBM50026758
PNG
(CHEMBL3335473)
Show SMILES OC(=O)Cc1cccc2CC(CCc12)NS(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1/C18H18ClNO4S/c19-14-4-7-16(8-5-14)25(23,24)20-15-6-9-17-12(10-15)2-1-3-13(17)11-18(21)22/h1-5,7-8,15,20H,6,9-11H2,(H,21,22)
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University of Pennsylvania

Curated by ChEMBL


Assay Description
Antagonist activity against human thromboxane A2 receptor alpha expressed in QBI-HEK293A cells assessed as reduction in I-BOP-induced inositol monoph...


ACS Med Chem Lett 5: 1015-20 (2014)


Article DOI: 10.1021/ml5002085
BindingDB Entry DOI: 10.7270/Q27M09HF
More data for this
Ligand-Target Pair
Prostanoid TP receptor


(Homo sapiens (Human))
BDBM50026759
PNG
(CHEMBL3354613)
Show SMILES CC1=C(O)CC(Cc2cccc3CC(CCc23)NS(=O)(=O)c2ccc(Cl)cc2)C1=O |c:1|
Show InChI InChI=1/C23H24ClNO4S/c1-14-22(26)13-17(23(14)27)11-15-3-2-4-16-12-19(7-10-21(15)16)25-30(28,29)20-8-5-18(24)6-9-20/h2-6,8-9,17,19,25-26H,7,10-13H2,1H3
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Curated by ChEMBL


Assay Description
Antagonist activity against human thromboxane A2 receptor alpha expressed in QBI-HEK293A cells assessed as reduction in I-BOP-induced inositol monoph...


ACS Med Chem Lett 5: 1015-20 (2014)


Article DOI: 10.1021/ml5002085
BindingDB Entry DOI: 10.7270/Q27M09HF
More data for this
Ligand-Target Pair
Prostanoid TP receptor


(Homo sapiens (Human))
BDBM50026753
PNG
(S-18886 | TERUTROBAN | Terutroban)
Show SMILES Cc1ccc2C[C@@H](CCc2c1CCC(O)=O)NS(=O)(=O)c1ccc(Cl)cc1 |r|
Show InChI InChI=1/C20H22ClNO4S/c1-13-2-3-14-12-16(6-9-19(14)18(13)10-11-20(23)24)22-27(25,26)17-7-4-15(21)5-8-17/h2-5,7-8,16,22H,6,9-12H2,1H3,(H,23,24)/t16-/s2
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University of Pennsylvania

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Assay Description
Antagonist activity against human thromboxane A2 receptor alpha expressed in QBI-HEK293A cells assessed as reduction in I-BOP-induced inositol monoph...


ACS Med Chem Lett 5: 1015-20 (2014)


Article DOI: 10.1021/ml5002085
BindingDB Entry DOI: 10.7270/Q27M09HF
More data for this
Ligand-Target Pair
TBXA2R


(MOUSE)
BDBM50353645
PNG
(CHEMBL1829810)
Show SMILES CC(C)C1C(=O)CC(Cc2cccc(CCNS(=O)(=O)c3ccc(Cl)cc3)c2)C1=O
Show InChI InChI=1S/C23H26ClNO4S/c1-15(2)22-21(26)14-18(23(22)27)13-17-5-3-4-16(12-17)10-11-25-30(28,29)20-8-6-19(24)7-9-20/h3-9,12,15,18,22,25H,10-11,13-14H2,1-2H3
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University of Pennsylvania

Curated by ChEMBL


Assay Description
Antagonist activity at mouse prostanoid TP receptor expressed in QBI-HEK 293A cells assessed as inhibition of 1-BOP-induced increase in inositol mono...


J Med Chem 54: 6969-83 (2011)


Article DOI: 10.1021/jm200980u
BindingDB Entry DOI: 10.7270/Q2H995KG
More data for this
Ligand-Target Pair
TBXA2R


(MOUSE)
BDBM50353640
PNG
(CHEMBL65121)
Show SMILES OC(=O)CCc1cccc(CCNS(=O)(=O)c2ccc(Cl)cc2)c1
Show InChI InChI=1S/C17H18ClNO4S/c18-15-5-7-16(8-6-15)24(22,23)19-11-10-14-3-1-2-13(12-14)4-9-17(20)21/h1-3,5-8,12,19H,4,9-11H2,(H,20,21)
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University of Pennsylvania

Curated by ChEMBL


Assay Description
Antagonist activity at mouse prostanoid TP receptor expressed in QBI-HEK 293A cells assessed as inhibition of 1-BOP-induced increase in inositol mono...


J Med Chem 54: 6969-83 (2011)


Article DOI: 10.1021/jm200980u
BindingDB Entry DOI: 10.7270/Q2H995KG
More data for this
Ligand-Target Pair
Prostanoid TP receptor


(Homo sapiens (Human))
BDBM50026751
PNG
(CHEMBL3354619)
Show SMILES OC1=C(Cc2ccccc2)C(=O)C(Cc2cccc3CC(CCc23)NS(=O)(=O)c2ccc(Cl)cc2)C1 |c:1|
Show InChI InChI=1/C29H28ClNO4S/c30-23-9-12-25(13-10-23)36(34,35)31-24-11-14-26-20(7-4-8-21(26)17-24)16-22-18-28(32)27(29(22)33)15-19-5-2-1-3-6-19/h1-10,12-13,22,24,31-32H,11,14-18H2
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University of Pennsylvania

Curated by ChEMBL


Assay Description
Antagonist activity against human thromboxane A2 receptor alpha expressed in QBI-HEK293A cells assessed as reduction in I-BOP-induced inositol monoph...


ACS Med Chem Lett 5: 1015-20 (2014)


Article DOI: 10.1021/ml5002085
BindingDB Entry DOI: 10.7270/Q27M09HF
More data for this
Ligand-Target Pair
Prostanoid TP receptor


(Homo sapiens (Human))
BDBM50353632
PNG
(CHEMBL1829812)
Show SMILES OC1CC(Cc2cccc(CCNS(=O)(=O)c3ccc(Cl)cc3)c2)C(=O)C1CC1CC1
Show InChI InChI=1S/C24H28ClNO4S/c25-20-6-8-21(9-7-20)31(29,30)26-11-10-16-2-1-3-18(12-16)13-19-15-23(27)22(24(19)28)14-17-4-5-17/h1-3,6-9,12,17,19,22-23,26-27H,4-5,10-11,13-15H2
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University of Pennsylvania

Curated by ChEMBL


Assay Description
Antagonist activity at human prostanoid TP receptor expressed in QBI-HEK 293A cells assessed as inhibition of 1-BOP-induced increase in inositol mono...


J Med Chem 54: 6969-83 (2011)


Article DOI: 10.1021/jm200980u
BindingDB Entry DOI: 10.7270/Q2H995KG
More data for this
Ligand-Target Pair
TBXA2R


(MOUSE)
BDBM50353638
PNG
(CHEMBL1829805)
Show SMILES Clc1ccc(cc1)S(=O)(=O)NCCc1cccc(CC2CC(=O)CC2=O)c1
Show InChI InChI=1S/C20H20ClNO4S/c21-17-4-6-19(7-5-17)27(25,26)22-9-8-14-2-1-3-15(10-14)11-16-12-18(23)13-20(16)24/h1-7,10,16,22H,8-9,11-13H2
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University of Pennsylvania

Curated by ChEMBL


Assay Description
Antagonist activity at mouse prostanoid TP receptor expressed in QBI-HEK 293A cells assessed as inhibition of 1-BOP-induced increase in inositol mono...


J Med Chem 54: 6969-83 (2011)


Article DOI: 10.1021/jm200980u
BindingDB Entry DOI: 10.7270/Q2H995KG
More data for this
Ligand-Target Pair
Prostanoid TP receptor


(Homo sapiens (Human))
BDBM50058026
PNG
(CHEMBL3326602)
Show SMILES OC1=C(Cc2cccc(CCNS(=O)(=O)c3ccc(Cl)cc3)c2)CCC1=O |c:1|
Show InChI InChI=1S/C20H20ClNO4S/c21-17-5-7-18(8-6-17)27(25,26)22-11-10-14-2-1-3-15(12-14)13-16-4-9-19(23)20(16)24/h1-3,5-8,12,22,24H,4,9-11,13H2
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n/an/a 54n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of human TP receptor expressed in QBI-HEK 293A cells assessed as IP3 metabolite level after 1 hr by HTRF assay


Bioorg Med Chem Lett 24: 4171-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.047
BindingDB Entry DOI: 10.7270/Q2QF8VJ5
More data for this
Ligand-Target Pair
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