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Compile Data Set for Download or QSAR

Found 422 hits with Last Name = 'fracchiolla' and Initial = 'g'   
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
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50128107
PNG
(1-[2-(4-Chloro-phenoxy)-1-methyl-ethyl]-4-methyl-p...)
Show SMILES C[C@@H](COc1ccc(Cl)cc1)N1CCC(C)CC1
Show InChI InChI=1S/C15H22ClNO/c1-12-7-9-17(10-8-12)13(2)11-18-15-5-3-14(16)4-6-15/h3-6,12-13H,7-11H2,1-2H3/t13-/m0/s1
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0.340n/an/an/an/an/an/an/an/a



Universit£ di Bari

Curated by ChEMBL


Assay Description
Inhibition of [3H]pentazocine binding to Sigma receptor type 1 in guinea pig brain membrane without cerebellum


J Med Chem 46: 2117-24 (2003)


Article DOI: 10.1021/jm021014d
BindingDB Entry DOI: 10.7270/Q2DF6RZR
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50128111
PNG
(1-((2E,4E)-5-Benzo[1,3]dioxol-5-yl-penta-2,4-dieny...)
Show SMILES C(\C=C\C=C\c1ccc2OCOc2c1)N1CCCCC1
Show InChI InChI=1S/C17H21NO2/c1(4-10-18-11-5-2-6-12-18)3-7-15-8-9-16-17(13-15)20-14-19-16/h1,3-4,7-9,13H,2,5-6,10-12,14H2/b4-1+,7-3+
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0.860n/an/an/an/an/an/an/an/a



Universit£ di Bari

Curated by ChEMBL


Assay Description
Inhibition of [3H]pentazocine binding to Sigma receptor type 1 in guinea pig brain membrane without cerebellum


J Med Chem 46: 2117-24 (2003)


Article DOI: 10.1021/jm021014d
BindingDB Entry DOI: 10.7270/Q2DF6RZR
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50128110
PNG
(1-[2-(4-Chloro-phenoxy)-ethyl]-4-methyl-piperidine...)
Show SMILES CC1CCN(CCOc2ccc(Cl)cc2)CC1
Show InChI InChI=1S/C14H20ClNO/c1-12-6-8-16(9-7-12)10-11-17-14-4-2-13(15)3-5-14/h2-5,12H,6-11H2,1H3
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0.860n/an/an/an/an/an/an/an/a



Universit£ di Bari

Curated by ChEMBL


Assay Description
Inhibition of [3H]pentazocine binding to Sigma receptor type 1 in guinea pig brain membrane without cerebellum


J Med Chem 46: 2117-24 (2003)


Article DOI: 10.1021/jm021014d
BindingDB Entry DOI: 10.7270/Q2DF6RZR
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50128104
PNG
(1-[3-(4-Chloro-phenoxy)-2-methyl-propyl]-4-methyl-...)
Show SMILES C[C@H](COc1ccc(Cl)cc1)CN1CCC(C)CC1
Show InChI InChI=1S/C16H24ClNO/c1-13-7-9-18(10-8-13)11-14(2)12-19-16-5-3-15(17)4-6-16/h3-6,13-14H,7-12H2,1-2H3/t14-/m0/s1
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1.09n/an/an/an/an/an/an/an/a



Universit£ di Bari

Curated by ChEMBL


Assay Description
Inhibition of [3H]pentazocine binding to Sigma receptor type 1 in guinea pig brain membrane without cerebellum


J Med Chem 46: 2117-24 (2003)


Article DOI: 10.1021/jm021014d
BindingDB Entry DOI: 10.7270/Q2DF6RZR
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50128108
PNG
(1-[2-(4-Chloro-phenoxy)-1-methyl-ethyl]-4-methyl-p...)
Show SMILES C[C@H](COc1ccc(Cl)cc1)N1CCC(C)CC1
Show InChI InChI=1S/C15H22ClNO/c1-12-7-9-17(10-8-12)13(2)11-18-15-5-3-14(16)4-6-15/h3-6,12-13H,7-11H2,1-2H3/t13-/m1/s1
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1.18n/an/an/an/an/an/an/an/a



Universit£ di Bari

Curated by ChEMBL


Assay Description
Inhibition of [3H]pentazocine binding to Sigma receptor type 1 in guinea pig brain membrane without cerebellum


J Med Chem 46: 2117-24 (2003)


Article DOI: 10.1021/jm021014d
BindingDB Entry DOI: 10.7270/Q2DF6RZR
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50128113
PNG
(1-[3-(4-Chloro-phenoxy)-butyl]-4-methyl-piperidine...)
Show SMILES C[C@H](CCN1CCC(C)CC1)Oc1ccc(Cl)cc1
Show InChI InChI=1S/C16H24ClNO/c1-13-7-10-18(11-8-13)12-9-14(2)19-16-5-3-15(17)4-6-16/h3-6,13-14H,7-12H2,1-2H3/t14-/m1/s1
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1.40n/an/an/an/an/an/an/an/a



Universit£ di Bari

Curated by ChEMBL


Assay Description
Inhibition of [3H]pentazocine binding to Sigma receptor type 1 in guinea pig brain membrane without cerebellum


J Med Chem 46: 2117-24 (2003)


Article DOI: 10.1021/jm021014d
BindingDB Entry DOI: 10.7270/Q2DF6RZR
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50128101
PNG
(1-[3-(4-Chloro-phenoxy)-2-methyl-propyl]-4-methyl-...)
Show SMILES C[C@@H](COc1ccc(Cl)cc1)CN1CCC(C)CC1
Show InChI InChI=1S/C16H24ClNO/c1-13-7-9-18(10-8-13)11-14(2)12-19-16-5-3-15(17)4-6-16/h3-6,13-14H,7-12H2,1-2H3/t14-/m1/s1
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1.70n/an/an/an/an/an/an/an/a



Universit£ di Bari

Curated by ChEMBL


Assay Description
Inhibition of [3H]pentazocine binding to Sigma receptor type 1 in guinea pig brain membrane without cerebellum


J Med Chem 46: 2117-24 (2003)


Article DOI: 10.1021/jm021014d
BindingDB Entry DOI: 10.7270/Q2DF6RZR
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50128112
PNG
(1-[3-(4-Chloro-phenoxy)-propyl]-4-methyl-piperidin...)
Show SMILES CC1CCN(CCCOc2ccc(Cl)cc2)CC1
Show InChI InChI=1S/C15H22ClNO/c1-13-7-10-17(11-8-13)9-2-12-18-15-5-3-14(16)4-6-15/h3-6,13H,2,7-12H2,1H3
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1.78n/an/an/an/an/an/an/an/a



Universit£ di Bari

Curated by ChEMBL


Assay Description
Inhibition of [3H]pentazocine binding to Sigma receptor type 1 in guinea pig brain membrane without cerebellum


J Med Chem 46: 2117-24 (2003)


Article DOI: 10.1021/jm021014d
BindingDB Entry DOI: 10.7270/Q2DF6RZR
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50128105
PNG
(1-[2-(4-Chloro-phenoxy)-propyl]-4-methyl-piperidin...)
Show SMILES C[C@H](CN1CCC(C)CC1)Oc1ccc(Cl)cc1
Show InChI InChI=1S/C15H22ClNO/c1-12-7-9-17(10-8-12)11-13(2)18-15-5-3-14(16)4-6-15/h3-6,12-13H,7-11H2,1-2H3/t13-/m1/s1
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1.81n/an/an/an/an/an/an/an/a



Universit£ di Bari

Curated by ChEMBL


Assay Description
Inhibition of [3H]pentazocine binding to Sigma receptor type 1 in guinea pig brain membrane without cerebellum


J Med Chem 46: 2117-24 (2003)


Article DOI: 10.1021/jm021014d
BindingDB Entry DOI: 10.7270/Q2DF6RZR
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50128109
PNG
(1-[3-(4-Chloro-phenoxy)-butyl]-4-methyl-piperidine...)
Show SMILES C[C@@H](CCN1CCC(C)CC1)Oc1ccc(Cl)cc1
Show InChI InChI=1S/C16H24ClNO/c1-13-7-10-18(11-8-13)12-9-14(2)19-16-5-3-15(17)4-6-16/h3-6,13-14H,7-12H2,1-2H3/t14-/m0/s1
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1.83n/an/an/an/an/an/an/an/a



Universit£ di Bari

Curated by ChEMBL


Assay Description
Inhibition of [3H]pentazocine binding to Sigma receptor type 1 in guinea pig brain membrane without cerebellum


J Med Chem 46: 2117-24 (2003)


Article DOI: 10.1021/jm021014d
BindingDB Entry DOI: 10.7270/Q2DF6RZR
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50128103
PNG
(1-[3-(4-Chloro-phenoxy)-1-methyl-propyl]-4-methyl-...)
Show SMILES C[C@H](CCOc1ccc(Cl)cc1)N1CCC(C)CC1
Show InChI InChI=1S/C16H24ClNO/c1-13-7-10-18(11-8-13)14(2)9-12-19-16-5-3-15(17)4-6-16/h3-6,13-14H,7-12H2,1-2H3/t14-/m1/s1
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2.21n/an/an/an/an/an/an/an/a



Universit£ di Bari

Curated by ChEMBL


Assay Description
Inhibition of [3H]pentazocine binding to Sigma receptor type 1 in guinea pig brain membrane without cerebellum


J Med Chem 46: 2117-24 (2003)


Article DOI: 10.1021/jm021014d
BindingDB Entry DOI: 10.7270/Q2DF6RZR
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50084012
PNG
((3,4-Dichloro-phenyl)-acetic acid 2-pyrrolidin-1-y...)
Show SMILES Clc1ccc(CC(=O)OCCN2CCCC2)cc1Cl
Show InChI InChI=1S/C14H17Cl2NO2/c15-12-4-3-11(9-13(12)16)10-14(18)19-8-7-17-5-1-2-6-17/h3-4,9H,1-2,5-8,10H2
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2.51n/an/an/an/an/an/an/an/a



Universit£ di Bari

Curated by ChEMBL


Assay Description
Inhibition of [3H]pentazocine binding to Sigma receptor type 1 in guinea pig brain membrane without cerebellum


J Med Chem 46: 2117-24 (2003)


Article DOI: 10.1021/jm021014d
BindingDB Entry DOI: 10.7270/Q2DF6RZR
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50128106
PNG
(1-[3-(4-Chloro-phenoxy)-1-methyl-propyl]-4-methyl-...)
Show SMILES C[C@@H](CCOc1ccc(Cl)cc1)N1CCC(C)CC1
Show InChI InChI=1S/C16H24ClNO/c1-13-7-10-18(11-8-13)14(2)9-12-19-16-5-3-15(17)4-6-16/h3-6,13-14H,7-12H2,1-2H3/t14-/m0/s1
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2.69n/an/an/an/an/an/an/an/a



Universit£ di Bari

Curated by ChEMBL


Assay Description
Inhibition of [3H]pentazocine binding to Sigma receptor type 1 in guinea pig brain membrane without cerebellum


J Med Chem 46: 2117-24 (2003)


Article DOI: 10.1021/jm021014d
BindingDB Entry DOI: 10.7270/Q2DF6RZR
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50035131
PNG
((+)-(6R,11S)-6,11-dimethyl-3-(3-methyl-but-2-enyl)...)
Show SMILES C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CC=C(C)C
Show InChI InChI=1/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3/t14-,18+,19+/s2
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2.70n/an/an/an/an/an/an/an/a



Universit£ di Bari

Curated by ChEMBL


Assay Description
Inhibition of [3H]pentazocine binding to Sigma receptor type 1 in guinea pig brain membrane without cerebellum


J Med Chem 46: 2117-24 (2003)


Article DOI: 10.1021/jm021014d
BindingDB Entry DOI: 10.7270/Q2DF6RZR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
3-beta-hydroxysteroid-delta(8),delta(7)-isomerase


(Cavia porcellus)
BDBM50007674
PNG
((+)-erythro 4-[2-(4-Benzyl-piperidin-1-yl)-1-hydro...)
Show SMILES C[C@@H]([C@H](O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1
Show InChI InChI=1S/C21H27NO2/c1-16(21(24)19-7-9-20(23)10-8-19)22-13-11-18(12-14-22)15-17-5-3-2-4-6-17/h2-10,16,18,21,23-24H,11-15H2,1H3/t16-,21-/m0/s1
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2.70n/an/an/an/an/an/an/an/a



Universit£ di Bari

Curated by ChEMBL


Assay Description
Inhibition of [3H]-emopamil binding to Sterol delta 8-delta 7 isomerase in guinea pig liver membrane


J Med Chem 46: 2117-24 (2003)


Article DOI: 10.1021/jm021014d
BindingDB Entry DOI: 10.7270/Q2DF6RZR
More data for this
Ligand-Target Pair
3-beta-hydroxysteroid-delta(8),delta(7)-isomerase


(Cavia porcellus)
BDBM50128105
PNG
(1-[2-(4-Chloro-phenoxy)-propyl]-4-methyl-piperidin...)
Show SMILES C[C@H](CN1CCC(C)CC1)Oc1ccc(Cl)cc1
Show InChI InChI=1S/C15H22ClNO/c1-12-7-9-17(10-8-12)11-13(2)18-15-5-3-14(16)4-6-15/h3-6,12-13H,7-11H2,1-2H3/t13-/m1/s1
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3.38n/an/an/an/an/an/an/an/a



Universit£ di Bari

Curated by ChEMBL


Assay Description
Inhibition of [3H]-emopamil binding to Sterol delta 8-delta 7 isomerase in guinea pig liver membrane


J Med Chem 46: 2117-24 (2003)


Article DOI: 10.1021/jm021014d
BindingDB Entry DOI: 10.7270/Q2DF6RZR
More data for this
Ligand-Target Pair
3-beta-hydroxysteroid-delta(8),delta(7)-isomerase


(Cavia porcellus)
BDBM50128110
PNG
(1-[2-(4-Chloro-phenoxy)-ethyl]-4-methyl-piperidine...)
Show SMILES CC1CCN(CCOc2ccc(Cl)cc2)CC1
Show InChI InChI=1S/C14H20ClNO/c1-12-6-8-16(9-7-12)10-11-17-14-4-2-13(15)3-5-14/h2-5,12H,6-11H2,1H3
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3.70n/an/an/an/an/an/an/an/a



Universit£ di Bari

Curated by ChEMBL


Assay Description
Inhibition of [3H]-emopamil binding to Sterol delta 8-delta 7 isomerase in guinea pig liver membrane


J Med Chem 46: 2117-24 (2003)


Article DOI: 10.1021/jm021014d
BindingDB Entry DOI: 10.7270/Q2DF6RZR
More data for this
Ligand-Target Pair
3-beta-hydroxysteroid-delta(8),delta(7)-isomerase


(Cavia porcellus)
BDBM50128107
PNG
(1-[2-(4-Chloro-phenoxy)-1-methyl-ethyl]-4-methyl-p...)
Show SMILES C[C@@H](COc1ccc(Cl)cc1)N1CCC(C)CC1
Show InChI InChI=1S/C15H22ClNO/c1-12-7-9-17(10-8-12)13(2)11-18-15-5-3-14(16)4-6-15/h3-6,12-13H,7-11H2,1-2H3/t13-/m0/s1
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3.73n/an/an/an/an/an/an/an/a



Universit£ di Bari

Curated by ChEMBL


Assay Description
Inhibition of [3H]-emopamil binding to Sterol delta 8-delta 7 isomerase in guinea pig liver membrane


J Med Chem 46: 2117-24 (2003)


Article DOI: 10.1021/jm021014d
BindingDB Entry DOI: 10.7270/Q2DF6RZR
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM50019646
PNG
(2-(alpha-(2,6-Dichlorophenoxy)ethyl)2-imidazoline ...)
Show SMILES CC(Oc1c(Cl)cccc1Cl)C1=NCCN1
Show InChI InChI=1/C11H12Cl2N2O/c1-7(11-14-5-6-15-11)16-10-8(12)3-2-4-9(10)13/h2-4,7H,5-6H2,1H3,(H,14,15)
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4.40n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Camerino

Curated by ChEMBL


Assay Description
Agonist activity at human adrenoceptor aplha 2A expressed in CHO cells assessed as rate of extracellular acidification by cytosensor microphysiometri...


Bioorg Med Chem 20: 2082-90 (2012)


Article DOI: 10.1016/j.bmc.2012.01.035
BindingDB Entry DOI: 10.7270/Q2TD9ZKT
More data for this
Ligand-Target Pair
3-beta-hydroxysteroid-delta(8),delta(7)-isomerase


(Cavia porcellus)
BDBM50128103
PNG
(1-[3-(4-Chloro-phenoxy)-1-methyl-propyl]-4-methyl-...)
Show SMILES C[C@H](CCOc1ccc(Cl)cc1)N1CCC(C)CC1
Show InChI InChI=1S/C16H24ClNO/c1-13-7-10-18(11-8-13)14(2)9-12-19-16-5-3-15(17)4-6-16/h3-6,13-14H,7-12H2,1-2H3/t14-/m1/s1
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7.79n/an/an/an/an/an/an/an/a



Universit£ di Bari

Curated by ChEMBL


Assay Description
Inhibition of [3H]-emopamil binding to Sterol delta 8-delta 7 isomerase in guinea pig liver membrane


J Med Chem 46: 2117-24 (2003)


Article DOI: 10.1021/jm021014d
BindingDB Entry DOI: 10.7270/Q2DF6RZR
More data for this
Ligand-Target Pair
3-beta-hydroxysteroid-delta(8),delta(7)-isomerase


(Cavia porcellus)
BDBM50128112
PNG
(1-[3-(4-Chloro-phenoxy)-propyl]-4-methyl-piperidin...)
Show SMILES CC1CCN(CCCOc2ccc(Cl)cc2)CC1
Show InChI InChI=1S/C15H22ClNO/c1-13-7-10-17(11-8-13)9-2-12-18-15-5-3-14(16)4-6-15/h3-6,13H,2,7-12H2,1H3
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9.65n/an/an/an/an/an/an/an/a



Universit£ di Bari

Curated by ChEMBL


Assay Description
Inhibition of [3H]-emopamil binding to Sterol delta 8-delta 7 isomerase in guinea pig liver membrane


J Med Chem 46: 2117-24 (2003)


Article DOI: 10.1021/jm021014d
BindingDB Entry DOI: 10.7270/Q2DF6RZR
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM50419889
PNG
(CHEMBL155866)
Show SMILES CC(Oc1c(C)cccc1C)C1=NCCN1
Show InChI InChI=1/C13H18N2O/c1-9-5-4-6-10(2)12(9)16-11(3)13-14-7-8-15-13/h4-6,11H,7-8H2,1-3H3,(H,14,15)
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12n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Camerino

Curated by ChEMBL


Assay Description
Agonist activity at human adrenoceptor aplha 2A expressed in CHO cells assessed as rate of extracellular acidification by cytosensor microphysiometri...


Bioorg Med Chem 20: 2082-90 (2012)


Article DOI: 10.1016/j.bmc.2012.01.035
BindingDB Entry DOI: 10.7270/Q2TD9ZKT
More data for this
Ligand-Target Pair
3-beta-hydroxysteroid-delta(8),delta(7)-isomerase


(Cavia porcellus)
BDBM50128109
PNG
(1-[3-(4-Chloro-phenoxy)-butyl]-4-methyl-piperidine...)
Show SMILES C[C@@H](CCN1CCC(C)CC1)Oc1ccc(Cl)cc1
Show InChI InChI=1S/C16H24ClNO/c1-13-7-10-18(11-8-13)12-9-14(2)19-16-5-3-15(17)4-6-16/h3-6,13-14H,7-12H2,1-2H3/t14-/m0/s1
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12n/an/an/an/an/an/an/an/a



Universit£ di Bari

Curated by ChEMBL


Assay Description
Inhibition of [3H]-emopamil binding to Sterol delta 8-delta 7 isomerase in guinea pig liver membrane


J Med Chem 46: 2117-24 (2003)


Article DOI: 10.1021/jm021014d
BindingDB Entry DOI: 10.7270/Q2DF6RZR
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50128102
PNG
(1-[2-(4-Chloro-phenoxy)-propyl]-4-methyl-piperidin...)
Show SMILES C[C@@H](CN1CCC(C)CC1)Oc1ccc(Cl)cc1
Show InChI InChI=1S/C15H22ClNO/c1-12-7-9-17(10-8-12)11-13(2)18-15-5-3-14(16)4-6-15/h3-6,12-13H,7-11H2,1-2H3/t13-/m0/s1
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12.6n/an/an/an/an/an/an/an/a



Universit£ di Bari

Curated by ChEMBL


Assay Description
Inhibition of [3H]pentazocine binding to Sigma receptor type 1 in guinea pig brain membrane without cerebellum


J Med Chem 46: 2117-24 (2003)


Article DOI: 10.1021/jm021014d
BindingDB Entry DOI: 10.7270/Q2DF6RZR
More data for this
Ligand-Target Pair
3-beta-hydroxysteroid-delta(8),delta(7)-isomerase


(Cavia porcellus)
BDBM50128104
PNG
(1-[3-(4-Chloro-phenoxy)-2-methyl-propyl]-4-methyl-...)
Show SMILES C[C@H](COc1ccc(Cl)cc1)CN1CCC(C)CC1
Show InChI InChI=1S/C16H24ClNO/c1-13-7-9-18(10-8-13)11-14(2)12-19-16-5-3-15(17)4-6-16/h3-6,13-14H,7-12H2,1-2H3/t14-/m0/s1
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14.5n/an/an/an/an/an/an/an/a



Universit£ di Bari

Curated by ChEMBL


Assay Description
Inhibition of [3H]-emopamil binding to Sterol delta 8-delta 7 isomerase in guinea pig liver membrane


J Med Chem 46: 2117-24 (2003)


Article DOI: 10.1021/jm021014d
BindingDB Entry DOI: 10.7270/Q2DF6RZR
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM50419885
PNG
(CHEMBL157206)
Show SMILES CC(Oc1c(CC=C)cccc1CC=C)C1=NCCN1
Show InChI InChI=1/C17H22N2O/c1-4-7-14-9-6-10-15(8-5-2)16(14)20-13(3)17-18-11-12-19-17/h4-6,9-10,13H,1-2,7-8,11-12H2,3H3,(H,18,19)
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17n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Camerino

Curated by ChEMBL


Assay Description
Agonist activity at human adrenoceptor aplha 2A expressed in CHO cells assessed as rate of extracellular acidification by cytosensor microphysiometri...


Bioorg Med Chem 20: 2082-90 (2012)


Article DOI: 10.1016/j.bmc.2012.01.035
BindingDB Entry DOI: 10.7270/Q2TD9ZKT
More data for this
Ligand-Target Pair
3-beta-hydroxysteroid-delta(8),delta(7)-isomerase


(Cavia porcellus)
BDBM50128101
PNG
(1-[3-(4-Chloro-phenoxy)-2-methyl-propyl]-4-methyl-...)
Show SMILES C[C@@H](COc1ccc(Cl)cc1)CN1CCC(C)CC1
Show InChI InChI=1S/C16H24ClNO/c1-13-7-9-18(10-8-13)11-14(2)12-19-16-5-3-15(17)4-6-16/h3-6,13-14H,7-12H2,1-2H3/t14-/m1/s1
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18.7n/an/an/an/an/an/an/an/a



Universit£ di Bari

Curated by ChEMBL


Assay Description
Inhibition of [3H]-emopamil binding to Sterol delta 8-delta 7 isomerase in guinea pig liver membrane


J Med Chem 46: 2117-24 (2003)


Article DOI: 10.1021/jm021014d
BindingDB Entry DOI: 10.7270/Q2DF6RZR
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM50419874
PNG
(CHEMBL1956192)
Show SMILES CC(Oc1ccccc1Br)C1=NCCN1
Show InChI InChI=1/C11H13BrN2O/c1-8(11-13-6-7-14-11)15-10-5-3-2-4-9(10)12/h2-5,8H,6-7H2,1H3,(H,13,14)
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23n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Camerino

Curated by ChEMBL


Assay Description
Agonist activity at human adrenoceptor aplha 2A expressed in CHO cells assessed as rate of extracellular acidification by cytosensor microphysiometri...


Bioorg Med Chem 20: 2082-90 (2012)


Article DOI: 10.1016/j.bmc.2012.01.035
BindingDB Entry DOI: 10.7270/Q2TD9ZKT
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM50419886
PNG
(CHEMBL156336)
Show SMILES CCc1ccccc1OC(C)C1=NCCN1
Show InChI InChI=1/C13H18N2O/c1-3-11-6-4-5-7-12(11)16-10(2)13-14-8-9-15-13/h4-7,10H,3,8-9H2,1-2H3,(H,14,15)
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24n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Camerino

Curated by ChEMBL


Assay Description
Agonist activity at human adrenoceptor aplha 2A expressed in CHO cells assessed as rate of extracellular acidification by cytosensor microphysiometri...


Bioorg Med Chem 20: 2082-90 (2012)


Article DOI: 10.1016/j.bmc.2012.01.035
BindingDB Entry DOI: 10.7270/Q2TD9ZKT
More data for this
Ligand-Target Pair
3-beta-hydroxysteroid-delta(8),delta(7)-isomerase


(Cavia porcellus)
BDBM50128108
PNG
(1-[2-(4-Chloro-phenoxy)-1-methyl-ethyl]-4-methyl-p...)
Show SMILES C[C@H](COc1ccc(Cl)cc1)N1CCC(C)CC1
Show InChI InChI=1S/C15H22ClNO/c1-12-7-9-17(10-8-12)13(2)11-18-15-5-3-14(16)4-6-15/h3-6,12-13H,7-11H2,1-2H3/t13-/m1/s1
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27.5n/an/an/an/an/an/an/an/a



Universit£ di Bari

Curated by ChEMBL


Assay Description
Inhibition of [3H]-emopamil binding to Sterol delta 8-delta 7 isomerase in guinea pig liver membrane


J Med Chem 46: 2117-24 (2003)


Article DOI: 10.1021/jm021014d
BindingDB Entry DOI: 10.7270/Q2DF6RZR
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM50419890
PNG
(CHEMBL1956191)
Show SMILES CC(Oc1ccccc1Cl)C1=NCCN1
Show InChI InChI=1/C11H13ClN2O/c1-8(11-13-6-7-14-11)15-10-5-3-2-4-9(10)12/h2-5,8H,6-7H2,1H3,(H,13,14)
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29n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Camerino

Curated by ChEMBL


Assay Description
Agonist activity at human adrenoceptor aplha 2A expressed in CHO cells assessed as rate of extracellular acidification by cytosensor microphysiometri...


Bioorg Med Chem 20: 2082-90 (2012)


Article DOI: 10.1016/j.bmc.2012.01.035
BindingDB Entry DOI: 10.7270/Q2TD9ZKT
More data for this
Ligand-Target Pair
3-beta-hydroxysteroid-delta(8),delta(7)-isomerase


(Cavia porcellus)
BDBM50128113
PNG
(1-[3-(4-Chloro-phenoxy)-butyl]-4-methyl-piperidine...)
Show SMILES C[C@H](CCN1CCC(C)CC1)Oc1ccc(Cl)cc1
Show InChI InChI=1S/C16H24ClNO/c1-13-7-10-18(11-8-13)12-9-14(2)19-16-5-3-15(17)4-6-16/h3-6,13-14H,7-12H2,1-2H3/t14-/m1/s1
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30.1n/an/an/an/an/an/an/an/a



Universit£ di Bari

Curated by ChEMBL


Assay Description
Inhibition of [3H]-emopamil binding to Sterol delta 8-delta 7 isomerase in guinea pig liver membrane


J Med Chem 46: 2117-24 (2003)


Article DOI: 10.1021/jm021014d
BindingDB Entry DOI: 10.7270/Q2DF6RZR
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM50419884
PNG
(CHEMBL157955)
Show SMILES CCc1cccc(CC)c1OC(C)C1=NCCN1
Show InChI InChI=1/C15H22N2O/c1-4-12-7-6-8-13(5-2)14(12)18-11(3)15-16-9-10-17-15/h6-8,11H,4-5,9-10H2,1-3H3,(H,16,17)
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32n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Camerino

Curated by ChEMBL


Assay Description
Displacement of [3H]RS-79948-197 from human adrenoceptor aplha 2A expressed in CHO cells


Bioorg Med Chem 20: 2082-90 (2012)


Article DOI: 10.1016/j.bmc.2012.01.035
BindingDB Entry DOI: 10.7270/Q2TD9ZKT
More data for this
Ligand-Target Pair
3-beta-hydroxysteroid-delta(8),delta(7)-isomerase


(Cavia porcellus)
BDBM50128102
PNG
(1-[2-(4-Chloro-phenoxy)-propyl]-4-methyl-piperidin...)
Show SMILES C[C@@H](CN1CCC(C)CC1)Oc1ccc(Cl)cc1
Show InChI InChI=1S/C15H22ClNO/c1-12-7-9-17(10-8-12)11-13(2)18-15-5-3-14(16)4-6-15/h3-6,12-13H,7-11H2,1-2H3/t13-/m0/s1
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35.1n/an/an/an/an/an/an/an/a



Universit£ di Bari

Curated by ChEMBL


Assay Description
Inhibition of [3H]-emopamil binding to Sterol delta 8-delta 7 isomerase in guinea pig liver membrane


J Med Chem 46: 2117-24 (2003)


Article DOI: 10.1021/jm021014d
BindingDB Entry DOI: 10.7270/Q2DF6RZR
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM50419878
PNG
(CHEMBL1956195)
Show SMILES CC(Oc1ccccc1CC1CC1)C1=NCCN1
Show InChI InChI=1/C15H20N2O/c1-11(15-16-8-9-17-15)18-14-5-3-2-4-13(14)10-12-6-7-12/h2-5,11-12H,6-10H2,1H3,(H,16,17)
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36n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Camerino

Curated by ChEMBL


Assay Description
Agonist activity at human adrenoceptor aplha 2A expressed in CHO cells assessed as rate of extracellular acidification by cytosensor microphysiometri...


Bioorg Med Chem 20: 2082-90 (2012)


Article DOI: 10.1016/j.bmc.2012.01.035
BindingDB Entry DOI: 10.7270/Q2TD9ZKT
More data for this
Ligand-Target Pair
3-beta-hydroxysteroid-delta(8),delta(7)-isomerase


(Cavia porcellus)
BDBM50128106
PNG
(1-[3-(4-Chloro-phenoxy)-1-methyl-propyl]-4-methyl-...)
Show SMILES C[C@@H](CCOc1ccc(Cl)cc1)N1CCC(C)CC1
Show InChI InChI=1S/C16H24ClNO/c1-13-7-10-18(11-8-13)14(2)9-12-19-16-5-3-15(17)4-6-16/h3-6,13-14H,7-12H2,1-2H3/t14-/m0/s1
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37n/an/an/an/an/an/an/an/a



Universit£ di Bari

Curated by ChEMBL


Assay Description
Inhibition of [3H]-emopamil binding to Sterol delta 8-delta 7 isomerase in guinea pig liver membrane


J Med Chem 46: 2117-24 (2003)


Article DOI: 10.1021/jm021014d
BindingDB Entry DOI: 10.7270/Q2DF6RZR
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM50419881
PNG
(CHEMBL1956199)
Show SMILES COc1ccccc1OC(C)C1=NCCN1
Show InChI InChI=1/C12H16N2O2/c1-9(12-13-7-8-14-12)16-11-6-4-3-5-10(11)15-2/h3-6,9H,7-8H2,1-2H3,(H,13,14)
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58n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Camerino

Curated by ChEMBL


Assay Description
Agonist activity at human adrenoceptor aplha 2A expressed in CHO cells assessed as rate of extracellular acidification by cytosensor microphysiometri...


Bioorg Med Chem 20: 2082-90 (2012)


Article DOI: 10.1016/j.bmc.2012.01.035
BindingDB Entry DOI: 10.7270/Q2TD9ZKT
More data for this
Ligand-Target Pair
Alpha-2B adrenergic receptor


(Homo sapiens (Human))
BDBM50019646
PNG
(2-(alpha-(2,6-Dichlorophenoxy)ethyl)2-imidazoline ...)
Show SMILES CC(Oc1c(Cl)cccc1Cl)C1=NCCN1
Show InChI InChI=1/C11H12Cl2N2O/c1-7(11-14-5-6-15-11)16-10-8(12)3-2-4-9(10)13/h2-4,7H,5-6H2,1H3,(H,14,15)
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68n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Camerino

Curated by ChEMBL


Assay Description
Displacement of [3H]RS-79948-197 from human adrenoceptor aplha 2B expressed in CHO cells


Bioorg Med Chem 20: 2082-90 (2012)


Article DOI: 10.1016/j.bmc.2012.01.035
BindingDB Entry DOI: 10.7270/Q2TD9ZKT
More data for this
Ligand-Target Pair
Alpha-2C adrenergic receptor


(Homo sapiens (Human))
BDBM50019646
PNG
(2-(alpha-(2,6-Dichlorophenoxy)ethyl)2-imidazoline ...)
Show SMILES CC(Oc1c(Cl)cccc1Cl)C1=NCCN1
Show InChI InChI=1/C11H12Cl2N2O/c1-7(11-14-5-6-15-11)16-10-8(12)3-2-4-9(10)13/h2-4,7H,5-6H2,1H3,(H,14,15)
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69n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Camerino

Curated by ChEMBL


Assay Description
Displacement of [3H]RS-79948-197 from human adrenoceptor aplha 2C expressed in CHO cells


Bioorg Med Chem 20: 2082-90 (2012)


Article DOI: 10.1016/j.bmc.2012.01.035
BindingDB Entry DOI: 10.7270/Q2TD9ZKT
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM50419876
PNG
(CHEMBL266613)
Show SMILES CC(C)c1ccccc1OC(C)C1=NCCN1
Show InChI InChI=1/C14H20N2O/c1-10(2)12-6-4-5-7-13(12)17-11(3)14-15-8-9-16-14/h4-7,10-11H,8-9H2,1-3H3,(H,15,16)
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72n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Camerino

Curated by ChEMBL


Assay Description
Agonist activity at human adrenoceptor aplha 2A expressed in CHO cells assessed as rate of extracellular acidification by cytosensor microphysiometri...


Bioorg Med Chem 20: 2082-90 (2012)


Article DOI: 10.1016/j.bmc.2012.01.035
BindingDB Entry DOI: 10.7270/Q2TD9ZKT
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM50419877
PNG
(CHEMBL1956194)
Show SMILES CC(Oc1ccccc1C(C)=C)C1=NCCN1
Show InChI InChI=1/C14H18N2O/c1-10(2)12-6-4-5-7-13(12)17-11(3)14-15-8-9-16-14/h4-7,11H,1,8-9H2,2-3H3,(H,15,16)
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72n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Camerino

Curated by ChEMBL


Assay Description
Agonist activity at human adrenoceptor aplha 2A expressed in CHO cells assessed as rate of extracellular acidification by cytosensor microphysiometri...


Bioorg Med Chem 20: 2082-90 (2012)


Article DOI: 10.1016/j.bmc.2012.01.035
BindingDB Entry DOI: 10.7270/Q2TD9ZKT
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM28681
PNG
(5-[(4-{2-[methyl(pyridin-2-yl)amino]ethoxy}phenyl)...)
Show SMILES CN(CCOc1ccc(Cc2sc(=O)[nH]c2O)cc1)c1ccccn1
Show InChI InChI=1S/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,22H,10-12H2,1H3,(H,20,23)
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74n/an/an/an/an/an/an/an/a



Istituto Tumori"Giovanni Paolo II"

Curated by ChEMBL


Assay Description
Displacement of [3H]rosiglitazone from N-terminal His-tagged human PPARgamma ligand binding domain expressed in Escherichia coli BL21 DE3 cells by sc...


J Med Chem 55: 37-54 (2012)


Article DOI: 10.1021/jm201306q
BindingDB Entry DOI: 10.7270/Q23N24JP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM28681
PNG
(5-[(4-{2-[methyl(pyridin-2-yl)amino]ethoxy}phenyl)...)
Show SMILES CN(CCOc1ccc(Cc2sc(=O)[nH]c2O)cc1)c1ccccn1
Show InChI InChI=1S/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,22H,10-12H2,1H3,(H,20,23)
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74 -40.3n/an/an/an/an/a7.522



Consiglio Nazionale delle Ricerche



Assay Description
The scintillation proximity assay was performed in 96-well plates containing polylysine-coated yttrium silicate beads, His-PPARgamma-LBD, and [3H]ros...


J Biol Chem 282: 17314-24 (2007)


Article DOI: 10.1074/jbc.M702316200
BindingDB Entry DOI: 10.7270/Q27M0682
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM50419880
PNG
(CHEMBL1956197)
Show SMILES CC(Oc1ccccc1OC1CC1)C1=NCCN1
Show InChI InChI=1/C14H18N2O2/c1-10(14-15-8-9-16-14)17-12-4-2-3-5-13(12)18-11-6-7-11/h2-5,10-11H,6-9H2,1H3,(H,15,16)
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83n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Camerino

Curated by ChEMBL


Assay Description
Agonist activity at human adrenoceptor aplha 2A expressed in CHO cells assessed as rate of extracellular acidification by cytosensor microphysiometri...


Bioorg Med Chem 20: 2082-90 (2012)


Article DOI: 10.1016/j.bmc.2012.01.035
BindingDB Entry DOI: 10.7270/Q2TD9ZKT
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM50419887
PNG
(CHEMBL14208)
Show SMILES CC(C)Oc1ccccc1OC(C)C1=NCCN1
Show InChI InChI=1/C14H20N2O2/c1-10(2)17-12-6-4-5-7-13(12)18-11(3)14-15-8-9-16-14/h4-7,10-11H,8-9H2,1-3H3,(H,15,16)
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83n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Camerino

Curated by ChEMBL


Assay Description
Agonist activity at human adrenoceptor aplha 2A expressed in CHO cells assessed as rate of extracellular acidification by cytosensor microphysiometri...


Bioorg Med Chem 20: 2082-90 (2012)


Article DOI: 10.1016/j.bmc.2012.01.035
BindingDB Entry DOI: 10.7270/Q2TD9ZKT
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM28762
PNG
((2R)-2-(4-{2-[1,3-benzoxazol-2-yl(heptyl)amino]eth...)
Show SMILES CCCCCCCN(CCc1ccc(O[C@](C)(CC)C(O)=O)cc1)c1nc2ccccc2o1
Show InChI InChI=1/C27H36N2O4/c1-4-6-7-8-11-19-29(26-28-23-12-9-10-13-24(23)32-26)20-18-21-14-16-22(17-15-21)33-27(3,5-2)25(30)31/h9-10,12-17H,4-8,11,18-20H2,1-3H3,(H,30,31)/t27-/s2
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88 -39.9n/an/an/an/an/a7.522



Consiglio Nazionale delle Ricerche



Assay Description
The scintillation proximity assay was performed in 96-well plates containing polylysine-coated yttrium silicate beads, His-PPARgamma-LBD, and [3H]ros...


J Biol Chem 282: 17314-24 (2007)


Article DOI: 10.1074/jbc.M702316200
BindingDB Entry DOI: 10.7270/Q27M0682
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM28762
PNG
((2R)-2-(4-{2-[1,3-benzoxazol-2-yl(heptyl)amino]eth...)
Show SMILES CCCCCCCN(CCc1ccc(O[C@](C)(CC)C(O)=O)cc1)c1nc2ccccc2o1
Show InChI InChI=1/C27H36N2O4/c1-4-6-7-8-11-19-29(26-28-23-12-9-10-13-24(23)32-26)20-18-21-14-16-22(17-15-21)33-27(3,5-2)25(30)31/h9-10,12-17H,4-8,11,18-20H2,1-3H3,(H,30,31)/t27-/s2
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88n/an/an/an/an/an/an/an/a



Istituto Tumori"Giovanni Paolo II"

Curated by ChEMBL


Assay Description
Displacement of [3H]rosiglitazone from N-terminal His-tagged human PPARgamma ligand binding domain expressed in Escherichia coli BL21 DE3 cells by sc...


J Med Chem 55: 37-54 (2012)


Article DOI: 10.1021/jm201306q
BindingDB Entry DOI: 10.7270/Q23N24JP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM50419879
PNG
(CHEMBL1956196)
Show SMILES CCOc1ccccc1OC(C)C1=NCCN1
Show InChI InChI=1/C13H18N2O2/c1-3-16-11-6-4-5-7-12(11)17-10(2)13-14-8-9-15-13/h4-7,10H,3,8-9H2,1-2H3,(H,14,15)
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98n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Camerino

Curated by ChEMBL


Assay Description
Agonist activity at human adrenoceptor aplha 2A expressed in CHO cells assessed as rate of extracellular acidification by cytosensor microphysiometri...


Bioorg Med Chem 20: 2082-90 (2012)


Article DOI: 10.1016/j.bmc.2012.01.035
BindingDB Entry DOI: 10.7270/Q2TD9ZKT
More data for this
Ligand-Target Pair
Alpha-2C adrenergic receptor


(Homo sapiens (Human))
BDBM50419885
PNG
(CHEMBL157206)
Show SMILES CC(Oc1c(CC=C)cccc1CC=C)C1=NCCN1
Show InChI InChI=1/C17H22N2O/c1-4-7-14-9-6-10-15(8-5-2)16(14)20-13(3)17-18-11-12-19-17/h4-6,9-10,13H,1-2,7-8,11-12H2,3H3,(H,18,19)
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129n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Camerino

Curated by ChEMBL


Assay Description
Displacement of [3H]RS-79948-197 from human adrenoceptor aplha 2C expressed in CHO cells


Bioorg Med Chem 20: 2082-90 (2012)


Article DOI: 10.1016/j.bmc.2012.01.035
BindingDB Entry DOI: 10.7270/Q2TD9ZKT
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM50419875
PNG
(CHEMBL1956193)
Show SMILES CC(Oc1ccccc1C(F)(F)F)C1=NCCN1
Show InChI InChI=1/C12H13F3N2O/c1-8(11-16-6-7-17-11)18-10-5-3-2-4-9(10)12(13,14)15/h2-5,8H,6-7H2,1H3,(H,16,17)
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182n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Camerino

Curated by ChEMBL


Assay Description
Agonist activity at human adrenoceptor aplha 2A expressed in CHO cells assessed as rate of extracellular acidification by cytosensor microphysiometri...


Bioorg Med Chem 20: 2082-90 (2012)


Article DOI: 10.1016/j.bmc.2012.01.035
BindingDB Entry DOI: 10.7270/Q2TD9ZKT
More data for this
Ligand-Target Pair
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