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Compile Data Set for Download or QSAR

Found 11 hits Enz. Inhib. hit(s) with Target = 'Thromboxane A2 receptor' and Ligand = 'BDBM50188619'   
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
Thromboxane A2 receptor


(Homo sapiens (Human))
BDBM50188619
PNG
(1-(2-(p-toluidino)-5-nitrophenylsulfonyl)-3-tert-b...)
Show SMILES Cc1ccc(Nc2ccc(cc2S(=O)(=O)NC(=O)NC(C)(C)C)[N+]([O-])=O)cc1
Show InChI InChI=1S/C18H22N4O5S/c1-12-5-7-13(8-6-12)19-15-10-9-14(22(24)25)11-16(15)28(26,27)21-17(23)20-18(2,3)4/h5-11,19H,1-4H3,(H2,20,21,23)
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0.800n/an/an/an/an/an/an/an/a



University of Li&eagrove;ge

Curated by PDSP Ki Database




J Pharmacol Exp Ther 313: 293-301 (2005)


Article DOI: 10.1124/jpet.104.079301
BindingDB Entry DOI: 10.7270/Q2NV9GVJ
More data for this
Ligand-Target Pair
Thromboxane A2 receptor


(Homo sapiens (Human))
BDBM50188619
PNG
(1-(2-(p-toluidino)-5-nitrophenylsulfonyl)-3-tert-b...)
Show SMILES Cc1ccc(Nc2ccc(cc2S(=O)(=O)NC(=O)NC(C)(C)C)[N+]([O-])=O)cc1
Show InChI InChI=1S/C18H22N4O5S/c1-12-5-7-13(8-6-12)19-15-10-9-14(22(24)25)11-16(15)28(26,27)21-17(23)20-18(2,3)4/h5-11,19H,1-4H3,(H2,20,21,23)
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1.30n/an/an/an/an/an/an/an/a



University of Li&eagrove;ge

Curated by PDSP Ki Database




J Pharmacol Exp Ther 313: 293-301 (2005)


Article DOI: 10.1124/jpet.104.079301
BindingDB Entry DOI: 10.7270/Q2NV9GVJ
More data for this
Ligand-Target Pair
Thromboxane A2 receptor


(Homo sapiens (Human))
BDBM50188619
PNG
(1-(2-(p-toluidino)-5-nitrophenylsulfonyl)-3-tert-b...)
Show SMILES Cc1ccc(Nc2ccc(cc2S(=O)(=O)NC(=O)NC(C)(C)C)[N+]([O-])=O)cc1
Show InChI InChI=1S/C18H22N4O5S/c1-12-5-7-13(8-6-12)19-15-10-9-14(22(24)25)11-16(15)28(26,27)21-17(23)20-18(2,3)4/h5-11,19H,1-4H3,(H2,20,21,23)
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n/an/a 0.780n/an/an/an/an/an/a



University of Liège

Curated by ChEMBL


Assay Description
Displacement of [3H]SQ29,548 from TPbeta receptor (long isoform) expressed in COS7 cells at 1 uM


J Med Chem 49: 3701-9 (2006)


Article DOI: 10.1021/jm060108a
BindingDB Entry DOI: 10.7270/Q2X63MJT
More data for this
Ligand-Target Pair
Thromboxane A2 receptor


(Homo sapiens (Human))
BDBM50188619
PNG
(1-(2-(p-toluidino)-5-nitrophenylsulfonyl)-3-tert-b...)
Show SMILES Cc1ccc(Nc2ccc(cc2S(=O)(=O)NC(=O)NC(C)(C)C)[N+]([O-])=O)cc1
Show InChI InChI=1S/C18H22N4O5S/c1-12-5-7-13(8-6-12)19-15-10-9-14(22(24)25)11-16(15)28(26,27)21-17(23)20-18(2,3)4/h5-11,19H,1-4H3,(H2,20,21,23)
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n/an/a 1.05n/an/an/an/an/an/a



University of Liège

Curated by ChEMBL


Assay Description
Displacement of [3H]SQ29,548 from TPalpha receptor (short isoform) expressed in COS7 cells at 1 uM


J Med Chem 49: 3701-9 (2006)


Article DOI: 10.1021/jm060108a
BindingDB Entry DOI: 10.7270/Q2X63MJT
More data for this
Ligand-Target Pair
Thromboxane A2 receptor


(Homo sapiens (Human))
BDBM50188619
PNG
(1-(2-(p-toluidino)-5-nitrophenylsulfonyl)-3-tert-b...)
Show SMILES Cc1ccc(Nc2ccc(cc2S(=O)(=O)NC(=O)NC(C)(C)C)[N+]([O-])=O)cc1
Show InChI InChI=1S/C18H22N4O5S/c1-12-5-7-13(8-6-12)19-15-10-9-14(22(24)25)11-16(15)28(26,27)21-17(23)20-18(2,3)4/h5-11,19H,1-4H3,(H2,20,21,23)
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PubMed
n/an/a 53n/an/an/an/an/an/a



University of Liège

Curated by ChEMBL


Assay Description
Antagonist activity at human thromboxane A2 receptor isoform beta expressed in HEK293 cells assessed as inhibition of U46619-induced calcium mobiliza...


J Med Chem 50: 3928-36 (2007)


Article DOI: 10.1021/jm070427h
BindingDB Entry DOI: 10.7270/Q2RB7497
More data for this
Ligand-Target Pair
Thromboxane A2 receptor


(Homo sapiens (Human))
BDBM50188619
PNG
(1-(2-(p-toluidino)-5-nitrophenylsulfonyl)-3-tert-b...)
Show SMILES Cc1ccc(Nc2ccc(cc2S(=O)(=O)NC(=O)NC(C)(C)C)[N+]([O-])=O)cc1
Show InChI InChI=1S/C18H22N4O5S/c1-12-5-7-13(8-6-12)19-15-10-9-14(22(24)25)11-16(15)28(26,27)21-17(23)20-18(2,3)4/h5-11,19H,1-4H3,(H2,20,21,23)
PDB

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Article
PubMed
n/an/a 53.1n/an/an/an/an/an/a



University of Liège

Curated by ChEMBL


Assay Description
Activity at TPbeta (long isoform) receptor expressed in HEK293 cells assessed as ability to antagonize U46619-mediated calcium ion mobilization


J Med Chem 49: 3701-9 (2006)


Article DOI: 10.1021/jm060108a
BindingDB Entry DOI: 10.7270/Q2X63MJT
More data for this
Ligand-Target Pair
Thromboxane A2 receptor


(Homo sapiens (Human))
BDBM50188619
PNG
(1-(2-(p-toluidino)-5-nitrophenylsulfonyl)-3-tert-b...)
Show SMILES Cc1ccc(Nc2ccc(cc2S(=O)(=O)NC(=O)NC(C)(C)C)[N+]([O-])=O)cc1
Show InChI InChI=1S/C18H22N4O5S/c1-12-5-7-13(8-6-12)19-15-10-9-14(22(24)25)11-16(15)28(26,27)21-17(23)20-18(2,3)4/h5-11,19H,1-4H3,(H2,20,21,23)
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n/an/a 240n/an/an/an/an/an/a



University of Liège

Curated by ChEMBL


Assay Description
Inhibition of U46619-induced platelet aggregation


J Med Chem 49: 3701-9 (2006)


Article DOI: 10.1021/jm060108a
BindingDB Entry DOI: 10.7270/Q2X63MJT
More data for this
Ligand-Target Pair
Thromboxane A2 receptor


(Homo sapiens (Human))
BDBM50188619
PNG
(1-(2-(p-toluidino)-5-nitrophenylsulfonyl)-3-tert-b...)
Show SMILES Cc1ccc(Nc2ccc(cc2S(=O)(=O)NC(=O)NC(C)(C)C)[N+]([O-])=O)cc1
Show InChI InChI=1S/C18H22N4O5S/c1-12-5-7-13(8-6-12)19-15-10-9-14(22(24)25)11-16(15)28(26,27)21-17(23)20-18(2,3)4/h5-11,19H,1-4H3,(H2,20,21,23)
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n/an/a 319n/an/an/an/an/an/a



University of Liège

Curated by ChEMBL


Assay Description
Activity at TPalpha (short isoform) receptor expressed in HEK293 cells assessed as ability to antagonize U46619-mediated calcium ion mobilization


J Med Chem 49: 3701-9 (2006)


Article DOI: 10.1021/jm060108a
BindingDB Entry DOI: 10.7270/Q2X63MJT
More data for this
Ligand-Target Pair
Thromboxane A2 receptor


(Homo sapiens (Human))
BDBM50188619
PNG
(1-(2-(p-toluidino)-5-nitrophenylsulfonyl)-3-tert-b...)
Show SMILES Cc1ccc(Nc2ccc(cc2S(=O)(=O)NC(=O)NC(C)(C)C)[N+]([O-])=O)cc1
Show InChI InChI=1S/C18H22N4O5S/c1-12-5-7-13(8-6-12)19-15-10-9-14(22(24)25)11-16(15)28(26,27)21-17(23)20-18(2,3)4/h5-11,19H,1-4H3,(H2,20,21,23)
PDB

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PubMed
n/an/a 319n/an/an/an/an/an/a



University of Liège

Curated by ChEMBL


Assay Description
Antagonist activity at human thromboxane A2 receptor isoform alpha expressed in HEK293 cells assessed as inhibition of U46619-induced calcium mobiliz...


J Med Chem 50: 3928-36 (2007)


Article DOI: 10.1021/jm070427h
BindingDB Entry DOI: 10.7270/Q2RB7497
More data for this
Ligand-Target Pair
Thromboxane A2 receptor


(Homo sapiens (Human))
BDBM50188619
PNG
(1-(2-(p-toluidino)-5-nitrophenylsulfonyl)-3-tert-b...)
Show SMILES Cc1ccc(Nc2ccc(cc2S(=O)(=O)NC(=O)NC(C)(C)C)[N+]([O-])=O)cc1
Show InChI InChI=1S/C18H22N4O5S/c1-12-5-7-13(8-6-12)19-15-10-9-14(22(24)25)11-16(15)28(26,27)21-17(23)20-18(2,3)4/h5-11,19H,1-4H3,(H2,20,21,23)
PDB

UniProtKB/SwissProt

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Article
PubMed
n/an/a 620n/an/an/an/an/an/a



University of Liege

Curated by ChEMBL


Assay Description
Antagonist activity at human thromboxane A2 receptor beta over-expressed in HEK293 cells assessed as inhibition of U-46619-induced intracellular calc...


Eur J Med Chem 65: 32-40 (2013)


Article DOI: 10.1016/j.ejmech.2013.04.033
BindingDB Entry DOI: 10.7270/Q2W95BMW
More data for this
Ligand-Target Pair
Thromboxane A2 receptor


(Homo sapiens (Human))
BDBM50188619
PNG
(1-(2-(p-toluidino)-5-nitrophenylsulfonyl)-3-tert-b...)
Show SMILES Cc1ccc(Nc2ccc(cc2S(=O)(=O)NC(=O)NC(C)(C)C)[N+]([O-])=O)cc1
Show InChI InChI=1S/C18H22N4O5S/c1-12-5-7-13(8-6-12)19-15-10-9-14(22(24)25)11-16(15)28(26,27)21-17(23)20-18(2,3)4/h5-11,19H,1-4H3,(H2,20,21,23)
PDB

UniProtKB/SwissProt

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Article
PubMed
n/an/a 700n/an/an/an/an/an/a



University of Liege

Curated by ChEMBL


Assay Description
Antagonist activity at human thromboxane A2 receptor alpha over-expressed in HEK293 cells assessed as inhibition of U-46619-induced intracellular cal...


Eur J Med Chem 65: 32-40 (2013)


Article DOI: 10.1016/j.ejmech.2013.04.033
BindingDB Entry DOI: 10.7270/Q2W95BMW
More data for this
Ligand-Target Pair