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Compile Data Set for Download or QSAR

Found 10 hits Enz. Inhib. hit(s) with all data for entry = 50040365   
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
Alpha-1A adrenergic receptor


(Rattus norvegicus (Rat))
BDBM50060964
PNG
((R)-5-(2-((2-(2-ethoxyphenoxy)ethyl)amino)propyl)-...)
Show SMILES CCOc1ccccc1OCCN[C@H](C)Cc1ccc(OC)c(c1)S(N)(=O)=O
Show InChI InChI=1S/C20H28N2O5S/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24)/t15-/m1/s1
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PubMed
0.130n/an/an/an/an/an/an/an/a



Universidade Federal do Rio de Janeiro

Curated by ChEMBL


Assay Description
Displacement of [3H]prazosin from rat salivary gland adrenergic alpha 1A receptor after 45 mins by liquid scintillation counter


Eur J Med Chem 46: 3000-12 (2011)


Article DOI: 10.1016/j.ejmech.2011.04.032
BindingDB Entry DOI: 10.7270/Q2M32WVZ
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Rattus norvegicus (Rat))
BDBM50393116
PNG
(CHEMBL2153423)
Show SMILES COc1ccccc1N1CCN(CCc2ccc3OCOc3c2)CC1
Show InChI InChI=1S/C20H24N2O3/c1-23-18-5-3-2-4-17(18)22-12-10-21(11-13-22)9-8-16-6-7-19-20(14-16)25-15-24-19/h2-7,14H,8-13,15H2,1H3
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PubMed
0.140n/an/an/an/an/an/an/an/a



Universidade Federal do Rio de Janeiro

Curated by ChEMBL


Assay Description
Displacement of [3H]prazosin from rat salivary gland adrenergic alpha 1A receptor after 45 mins by liquid scintillation counter


Eur J Med Chem 46: 3000-12 (2011)


Article DOI: 10.1016/j.ejmech.2011.04.032
BindingDB Entry DOI: 10.7270/Q2M32WVZ
More data for this
Ligand-Target Pair
Alpha adrenergic receptor 1A and 1B


(Rattus norvegicus (rat))
BDBM29568
PNG
(CHEMBL2 | PRAZOSIN | PRAZOSIN HYDROCHLORIDE | [3H]...)
Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)c1ccco1
Show InChI InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22)
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PubMed
0.550n/an/an/an/an/an/an/an/a



Universidade Federal do Rio de Janeiro

Curated by ChEMBL


Assay Description
Displacement of [3H]prazosin from rat liver adrenergic alpha1B receptor after 45 mins by liquid scintillation counter


Eur J Med Chem 46: 3000-12 (2011)


Article DOI: 10.1016/j.ejmech.2011.04.032
BindingDB Entry DOI: 10.7270/Q2M32WVZ
More data for this
Ligand-Target Pair
Alpha adrenergic receptor 1A and 1B


(Rattus norvegicus (rat))
BDBM50393116
PNG
(CHEMBL2153423)
Show SMILES COc1ccccc1N1CCN(CCc2ccc3OCOc3c2)CC1
Show InChI InChI=1S/C20H24N2O3/c1-23-18-5-3-2-4-17(18)22-12-10-21(11-13-22)9-8-16-6-7-19-20(14-16)25-15-24-19/h2-7,14H,8-13,15H2,1H3
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5.55n/an/an/an/an/an/an/an/a



Universidade Federal do Rio de Janeiro

Curated by ChEMBL


Assay Description
Displacement of [3H]prazosin from rat liver adrenergic alpha1B receptor after 45 mins by liquid scintillation counter


Eur J Med Chem 46: 3000-12 (2011)


Article DOI: 10.1016/j.ejmech.2011.04.032
BindingDB Entry DOI: 10.7270/Q2M32WVZ
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Rattus norvegicus (Rat))
BDBM50393116
PNG
(CHEMBL2153423)
Show SMILES COc1ccccc1N1CCN(CCc2ccc3OCOc3c2)CC1
Show InChI InChI=1S/C20H24N2O3/c1-23-18-5-3-2-4-17(18)22-12-10-21(11-13-22)9-8-16-6-7-19-20(14-16)25-15-24-19/h2-7,14H,8-13,15H2,1H3
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PubMed
n/an/a 0.269n/an/an/an/an/an/a



Universidade Federal do Rio de Janeiro

Curated by ChEMBL


Assay Description
Displacement of [3H]prazosin from rat salivary gland adrenergic alpha 1A receptor after 45 mins by liquid scintillation counter


Eur J Med Chem 46: 3000-12 (2011)


Article DOI: 10.1016/j.ejmech.2011.04.032
BindingDB Entry DOI: 10.7270/Q2M32WVZ
More data for this
Ligand-Target Pair
Alpha adrenergic receptor 1A and 1B


(Rattus norvegicus (rat))
BDBM29568
PNG
(CHEMBL2 | PRAZOSIN | PRAZOSIN HYDROCHLORIDE | [3H]...)
Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)c1ccco1
Show InChI InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22)
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Article
PubMed
n/an/a 0.851n/an/an/an/an/an/a



Universidade Federal do Rio de Janeiro

Curated by ChEMBL


Assay Description
Displacement of [3H]prazosin from rat liver adrenergic alpha1B receptor after 45 mins by liquid scintillation counter


Eur J Med Chem 46: 3000-12 (2011)


Article DOI: 10.1016/j.ejmech.2011.04.032
BindingDB Entry DOI: 10.7270/Q2M32WVZ
More data for this
Ligand-Target Pair
Alpha adrenergic receptor 1A and 1B


(Rattus norvegicus (rat))
BDBM50393116
PNG
(CHEMBL2153423)
Show SMILES COc1ccccc1N1CCN(CCc2ccc3OCOc3c2)CC1
Show InChI InChI=1S/C20H24N2O3/c1-23-18-5-3-2-4-17(18)22-12-10-21(11-13-22)9-8-16-6-7-19-20(14-16)25-15-24-19/h2-7,14H,8-13,15H2,1H3
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PubMed
n/an/a 6.03n/an/an/an/an/an/a



Universidade Federal do Rio de Janeiro

Curated by ChEMBL


Assay Description
Displacement of [3H]prazosin from rat liver adrenergic alpha1B receptor after 45 mins by liquid scintillation counter


Eur J Med Chem 46: 3000-12 (2011)


Article DOI: 10.1016/j.ejmech.2011.04.032
BindingDB Entry DOI: 10.7270/Q2M32WVZ
More data for this
Ligand-Target Pair
Alpha-1D adrenergic receptor


(Rattus norvegicus (Rat))
BDBM50026917
PNG
(8-(2-(4-(2-methoxyphenyl)piperazin-1-yl)ethyl)-8-a...)
Show SMILES COc1ccccc1N1CCN(CCN2C(=O)CC3(CCCC3)CC2=O)CC1
Show InChI InChI=1S/C22H31N3O3/c1-28-19-7-3-2-6-18(19)24-13-10-23(11-14-24)12-15-25-20(26)16-22(17-21(25)27)8-4-5-9-22/h2-3,6-7H,4-5,8-17H2,1H3
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PubMed
n/an/an/a 3.02n/an/an/an/an/a



Universidade Federal do Rio de Janeiro

Curated by ChEMBL


Assay Description
Antagonist activity at adrenergic alpha 1D receptor in rat thoracic aorta assessed as inhibition of noradrenaline-induced contraction after 1 hr


Eur J Med Chem 46: 3000-12 (2011)


Article DOI: 10.1016/j.ejmech.2011.04.032
BindingDB Entry DOI: 10.7270/Q2M32WVZ
More data for this
Ligand-Target Pair
Alpha-1D adrenergic receptor


(Rattus norvegicus (Rat))
BDBM29568
PNG
(CHEMBL2 | PRAZOSIN | PRAZOSIN HYDROCHLORIDE | [3H]...)
Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)c1ccco1
Show InChI InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22)
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Article
PubMed
n/an/an/a 0.170n/an/an/an/an/a



Universidade Federal do Rio de Janeiro

Curated by ChEMBL


Assay Description
Antagonist activity at adrenergic alpha 1D receptor in rat thoracic aorta assessed as inhibition of noradrenaline-induced contraction after 1 hr


Eur J Med Chem 46: 3000-12 (2011)


Article DOI: 10.1016/j.ejmech.2011.04.032
BindingDB Entry DOI: 10.7270/Q2M32WVZ
More data for this
Ligand-Target Pair
Alpha-1D adrenergic receptor


(Rattus norvegicus (Rat))
BDBM50393116
PNG
(CHEMBL2153423)
Show SMILES COc1ccccc1N1CCN(CCc2ccc3OCOc3c2)CC1
Show InChI InChI=1S/C20H24N2O3/c1-23-18-5-3-2-4-17(18)22-12-10-21(11-13-22)9-8-16-6-7-19-20(14-16)25-15-24-19/h2-7,14H,8-13,15H2,1H3
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Article
PubMed
n/an/an/a 0.0251n/an/an/an/an/a



Universidade Federal do Rio de Janeiro

Curated by ChEMBL


Assay Description
Antagonist activity at adrenergic alpha 1D receptor in rat thoracic aorta assessed as inhibition of noradrenaline-induced contraction after 1 hr


Eur J Med Chem 46: 3000-12 (2011)


Article DOI: 10.1016/j.ejmech.2011.04.032
BindingDB Entry DOI: 10.7270/Q2M32WVZ
More data for this
Ligand-Target Pair