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Compile Data Set for Download or QSAR

Found 26 hits Enz. Inhib. hit(s) with all data for entry = 50034289   
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
Nischarin


(RAT)
BDBM50360020
PNG
(CHEMBL1928335)
Show SMILES Cc1cc2nn(CC3=NCCN3)nc2cc1C |t:7|
Show InChI InChI=1S/C12H15N5/c1-8-5-10-11(6-9(8)2)16-17(15-10)7-12-13-3-4-14-12/h5-6H,3-4,7H2,1-2H3,(H,13,14)
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n/an/a 646n/an/an/an/an/an/a



Medical University of Gdansk

Curated by ChEMBL


Assay Description
Displacement of [3H]clonidine from imidazoline I1 receptor in Sprague-Dawley rat kidney membranes after 45 mins by scintillation counting


Bioorg Med Chem 20: 108-16 (2011)


Article DOI: 10.1016/j.bmc.2011.11.025
BindingDB Entry DOI: 10.7270/Q2DJ5G10
More data for this
Ligand-Target Pair
Nischarin


(RAT)
BDBM50360002
PNG
(CHEMBL1928323)
Show SMILES Clc1cccc2cnn(CC3=NCCN3)c12 |t:10|
Show InChI InChI=1S/C11H11ClN4/c12-9-3-1-2-8-6-15-16(11(8)9)7-10-13-4-5-14-10/h1-3,6H,4-5,7H2,(H,13,14)
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n/an/a 856n/an/an/an/an/an/a



Medical University of Gdansk

Curated by ChEMBL


Assay Description
Displacement of [3H]clonidine from imidazoline I1 receptor in Sprague-Dawley rat kidney membranes after 45 mins by scintillation counting


Bioorg Med Chem 20: 108-16 (2011)


Article DOI: 10.1016/j.bmc.2011.11.025
BindingDB Entry DOI: 10.7270/Q2DJ5G10
More data for this
Ligand-Target Pair
Nischarin


(RAT)
BDBM50360005
PNG
(CHEMBL1928319)
Show SMILES Clc1cccc2n(CC3=NCCN3)ncc12 |t:8|
Show InChI InChI=1S/C11H11ClN4/c12-9-2-1-3-10-8(9)6-15-16(10)7-11-13-4-5-14-11/h1-3,6H,4-5,7H2,(H,13,14)
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n/an/a 5.15E+3n/an/an/an/an/an/a



Medical University of Gdansk

Curated by ChEMBL


Assay Description
Displacement of [3H]clonidine from imidazoline I1 receptor in Sprague-Dawley rat kidney membranes after 45 mins by scintillation counting


Bioorg Med Chem 20: 108-16 (2011)


Article DOI: 10.1016/j.bmc.2011.11.025
BindingDB Entry DOI: 10.7270/Q2DJ5G10
More data for this
Ligand-Target Pair
Nischarin


(RAT)
BDBM50360010
PNG
(CHEMBL1928326)
Show SMILES Cc1nc2ccccc2n1CC1=NCCN1 |t:13|
Show InChI InChI=1S/C12H14N4/c1-9-15-10-4-2-3-5-11(10)16(9)8-12-13-6-7-14-12/h2-5H,6-8H2,1H3,(H,13,14)
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n/an/a 9.39E+3n/an/an/an/an/an/a



Medical University of Gdansk

Curated by ChEMBL


Assay Description
Displacement of [3H]clonidine from imidazoline I1 receptor in Sprague-Dawley rat kidney membranes after 45 mins by scintillation counting


Bioorg Med Chem 20: 108-16 (2011)


Article DOI: 10.1016/j.bmc.2011.11.025
BindingDB Entry DOI: 10.7270/Q2DJ5G10
More data for this
Ligand-Target Pair
Nischarin


(RAT)
BDBM50360004
PNG
(CHEMBL1928318)
Show SMILES Cc1cccc2n(CC3=NCCN3)ncc12 |t:8|
Show InChI InChI=1S/C12H14N4/c1-9-3-2-4-11-10(9)7-15-16(11)8-12-13-5-6-14-12/h2-4,7H,5-6,8H2,1H3,(H,13,14)
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n/an/a 1.29E+4n/an/an/an/an/an/a



Medical University of Gdansk

Curated by ChEMBL


Assay Description
Displacement of [3H]clonidine from imidazoline I1 receptor in Sprague-Dawley rat kidney membranes after 45 mins by scintillation counting


Bioorg Med Chem 20: 108-16 (2011)


Article DOI: 10.1016/j.bmc.2011.11.025
BindingDB Entry DOI: 10.7270/Q2DJ5G10
More data for this
Ligand-Target Pair
Nischarin


(RAT)
BDBM50360008
PNG
(CHEMBL1928324)
Show SMILES Fc1cccc2cnn(CC3=NCCN3)c12 |t:10|
Show InChI InChI=1S/C11H11FN4/c12-9-3-1-2-8-6-15-16(11(8)9)7-10-13-4-5-14-10/h1-3,6H,4-5,7H2,(H,13,14)
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n/an/a 1.64E+4n/an/an/an/an/an/a



Medical University of Gdansk

Curated by ChEMBL


Assay Description
Displacement of [3H]clonidine from imidazoline I1 receptor in Sprague-Dawley rat kidney membranes after 45 mins by scintillation counting


Bioorg Med Chem 20: 108-16 (2011)


Article DOI: 10.1016/j.bmc.2011.11.025
BindingDB Entry DOI: 10.7270/Q2DJ5G10
More data for this
Ligand-Target Pair
Nischarin


(RAT)
BDBM50360018
PNG
(CHEMBL1928334)
Show SMILES Cc1cc2nnn(CC3=NCCN3)c2cc1C |t:8|
Show InChI InChI=1S/C12H15N5/c1-8-5-10-11(6-9(8)2)17(16-15-10)7-12-13-3-4-14-12/h5-6H,3-4,7H2,1-2H3,(H,13,14)
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n/an/a 1.68E+4n/an/an/an/an/an/a



Medical University of Gdansk

Curated by ChEMBL


Assay Description
Displacement of [3H]clonidine from imidazoline I1 receptor in Sprague-Dawley rat kidney membranes after 45 mins by scintillation counting


Bioorg Med Chem 20: 108-16 (2011)


Article DOI: 10.1016/j.bmc.2011.11.025
BindingDB Entry DOI: 10.7270/Q2DJ5G10
More data for this
Ligand-Target Pair
Nischarin


(RAT)
BDBM50360000
PNG
(CHEMBL1928316)
Show SMILES C(C1=NCCN1)n1ncc2ccccc12 |t:1|
Show InChI InChI=1S/C11H12N4/c1-2-4-10-9(3-1)7-14-15(10)8-11-12-5-6-13-11/h1-4,7H,5-6,8H2,(H,12,13)
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n/an/a 1.94E+4n/an/an/an/an/an/a



Medical University of Gdansk

Curated by ChEMBL


Assay Description
Displacement of [3H]clonidine from imidazoline I1 receptor in Sprague-Dawley rat kidney membranes after 45 mins by scintillation counting


Bioorg Med Chem 20: 108-16 (2011)


Article DOI: 10.1016/j.bmc.2011.11.025
BindingDB Entry DOI: 10.7270/Q2DJ5G10
More data for this
Ligand-Target Pair
Nischarin


(RAT)
BDBM50360013
PNG
(CHEMBL1928329)
Show SMILES C(c1nc2ccccc2n1CC1=NCCN1)c1ccccc1 |t:13|
Show InChI InChI=1S/C18H18N4/c1-2-6-14(7-3-1)12-18-21-15-8-4-5-9-16(15)22(18)13-17-19-10-11-20-17/h1-9H,10-13H2,(H,19,20)
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n/an/a 2.10E+4n/an/an/an/an/an/a



Medical University of Gdansk

Curated by ChEMBL


Assay Description
Displacement of [3H]clonidine from imidazoline I1 receptor in Sprague-Dawley rat kidney membranes after 45 mins by scintillation counting


Bioorg Med Chem 20: 108-16 (2011)


Article DOI: 10.1016/j.bmc.2011.11.025
BindingDB Entry DOI: 10.7270/Q2DJ5G10
More data for this
Ligand-Target Pair
Nischarin


(RAT)
BDBM50360003
PNG
(CHEMBL1928317)
Show SMILES Cc1nn(CC2=NCCN2)c2ccccc12 |t:5|
Show InChI InChI=1S/C12H14N4/c1-9-10-4-2-3-5-11(10)16(15-9)8-12-13-6-7-14-12/h2-5H,6-8H2,1H3,(H,13,14)
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n/an/a 2.13E+4n/an/an/an/an/an/a



Medical University of Gdansk

Curated by ChEMBL


Assay Description
Displacement of [3H]clonidine from imidazoline I1 receptor in Sprague-Dawley rat kidney membranes after 45 mins by scintillation counting


Bioorg Med Chem 20: 108-16 (2011)


Article DOI: 10.1016/j.bmc.2011.11.025
BindingDB Entry DOI: 10.7270/Q2DJ5G10
More data for this
Ligand-Target Pair
Nischarin


(RAT)
BDBM50360012
PNG
(CHEMBL1928328)
Show SMILES C(C1=NCCN1)n1c(nc2ccccc12)-c1ccccc1 |t:1|
Show InChI InChI=1S/C17H16N4/c1-2-6-13(7-3-1)17-20-14-8-4-5-9-15(14)21(17)12-16-18-10-11-19-16/h1-9H,10-12H2,(H,18,19)
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n/an/a 2.81E+4n/an/an/an/an/an/a



Medical University of Gdansk

Curated by ChEMBL


Assay Description
Displacement of [3H]clonidine from imidazoline I1 receptor in Sprague-Dawley rat kidney membranes after 45 mins by scintillation counting


Bioorg Med Chem 20: 108-16 (2011)


Article DOI: 10.1016/j.bmc.2011.11.025
BindingDB Entry DOI: 10.7270/Q2DJ5G10
More data for this
Ligand-Target Pair
Nischarin


(RAT)
BDBM50360006
PNG
(CHEMBL1928320)
Show SMILES COc1cccc2n(CC3=NCCN3)ncc12 |t:9|
Show InChI InChI=1S/C12H14N4O/c1-17-11-4-2-3-10-9(11)7-15-16(10)8-12-13-5-6-14-12/h2-4,7H,5-6,8H2,1H3,(H,13,14)
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n/an/a 3.29E+4n/an/an/an/an/an/a



Medical University of Gdansk

Curated by ChEMBL


Assay Description
Displacement of [3H]clonidine from imidazoline I1 receptor in Sprague-Dawley rat kidney membranes after 45 mins by scintillation counting


Bioorg Med Chem 20: 108-16 (2011)


Article DOI: 10.1016/j.bmc.2011.11.025
BindingDB Entry DOI: 10.7270/Q2DJ5G10
More data for this
Ligand-Target Pair
Nischarin


(RAT)
BDBM50360009
PNG
(CHEMBL1928325)
Show SMILES C(C1=NCCN1)n1cnc2ccccc12 |t:1|
Show InChI InChI=1S/C11H12N4/c1-2-4-10-9(3-1)14-8-15(10)7-11-12-5-6-13-11/h1-4,8H,5-7H2,(H,12,13)
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n/an/a 4.39E+4n/an/an/an/an/an/a



Medical University of Gdansk

Curated by ChEMBL


Assay Description
Displacement of [3H]clonidine from imidazoline I1 receptor in Sprague-Dawley rat kidney membranes after 45 mins by scintillation counting


Bioorg Med Chem 20: 108-16 (2011)


Article DOI: 10.1016/j.bmc.2011.11.025
BindingDB Entry DOI: 10.7270/Q2DJ5G10
More data for this
Ligand-Target Pair
Nischarin


(RAT)
BDBM50360011
PNG
(CHEMBL1928327)
Show SMILES CCc1nc2ccccc2n1CC1=NCCN1 |t:14|
Show InChI InChI=1S/C13H16N4/c1-2-13-16-10-5-3-4-6-11(10)17(13)9-12-14-7-8-15-12/h3-6H,2,7-9H2,1H3,(H,14,15)
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n/an/a 4.42E+4n/an/an/an/an/an/a



Medical University of Gdansk

Curated by ChEMBL


Assay Description
Displacement of [3H]clonidine from imidazoline I1 receptor in Sprague-Dawley rat kidney membranes after 45 mins by scintillation counting


Bioorg Med Chem 20: 108-16 (2011)


Article DOI: 10.1016/j.bmc.2011.11.025
BindingDB Entry DOI: 10.7270/Q2DJ5G10
More data for this
Ligand-Target Pair
Nischarin


(RAT)
BDBM50360007
PNG
(CHEMBL1928321)
Show SMILES Cc1ccc2n(CC3=NCCN3)ncc2c1 |t:7|
Show InChI InChI=1S/C12H14N4/c1-9-2-3-11-10(6-9)7-15-16(11)8-12-13-4-5-14-12/h2-3,6-7H,4-5,8H2,1H3,(H,13,14)
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n/an/a 4.54E+4n/an/an/an/an/an/a



Medical University of Gdansk

Curated by ChEMBL


Assay Description
Displacement of [3H]clonidine from imidazoline I1 receptor in Sprague-Dawley rat kidney membranes after 45 mins by scintillation counting


Bioorg Med Chem 20: 108-16 (2011)


Article DOI: 10.1016/j.bmc.2011.11.025
BindingDB Entry DOI: 10.7270/Q2DJ5G10
More data for this
Ligand-Target Pair
Nischarin


(RAT)
BDBM50360019
PNG
(CHEMBL1926702)
Show SMILES Cc1cccc2nn(CC3=NCCN3)nc12 |t:9|
Show InChI InChI=1S/C11H13N5/c1-8-3-2-4-9-11(8)15-16(14-9)7-10-12-5-6-13-10/h2-4H,5-7H2,1H3,(H,12,13)
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n/an/a 4.88E+4n/an/an/an/an/an/a



Medical University of Gdansk

Curated by ChEMBL


Assay Description
Displacement of [3H]clonidine from imidazoline I1 receptor in Sprague-Dawley rat kidney membranes after 45 mins by scintillation counting


Bioorg Med Chem 20: 108-16 (2011)


Article DOI: 10.1016/j.bmc.2011.11.025
BindingDB Entry DOI: 10.7270/Q2DJ5G10
More data for this
Ligand-Target Pair
Nischarin


(RAT)
BDBM50360017
PNG
(CHEMBL1928333)
Show SMILES C(C1=NCCN1)n1nnc2ccccc12 |t:1|
Show InChI InChI=1S/C10H11N5/c1-2-4-9-8(3-1)13-14-15(9)7-10-11-5-6-12-10/h1-4H,5-7H2,(H,11,12)
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n/an/a 5.68E+4n/an/an/an/an/an/a



Medical University of Gdansk

Curated by ChEMBL


Assay Description
Displacement of [3H]clonidine from imidazoline I1 receptor in Sprague-Dawley rat kidney membranes after 45 mins by scintillation counting


Bioorg Med Chem 20: 108-16 (2011)


Article DOI: 10.1016/j.bmc.2011.11.025
BindingDB Entry DOI: 10.7270/Q2DJ5G10
More data for this
Ligand-Target Pair
Nischarin


(RAT)
BDBM50360015
PNG
(CHEMBL1928331)
Show SMILES Cc1cc2ncn(CC3=NCCN3)c2cc1C |t:8|
Show InChI InChI=1S/C13H16N4/c1-9-5-11-12(6-10(9)2)17(8-16-11)7-13-14-3-4-15-13/h5-6,8H,3-4,7H2,1-2H3,(H,14,15)
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n/an/a 7.40E+4n/an/an/an/an/an/a



Medical University of Gdansk

Curated by ChEMBL


Assay Description
Displacement of [3H]clonidine from imidazoline I1 receptor in Sprague-Dawley rat kidney membranes after 45 mins by scintillation counting


Bioorg Med Chem 20: 108-16 (2011)


Article DOI: 10.1016/j.bmc.2011.11.025
BindingDB Entry DOI: 10.7270/Q2DJ5G10
More data for this
Ligand-Target Pair
Nischarin


(RAT)
BDBM50360014
PNG
(CHEMBL1928330)
Show SMILES Cc1cccc2n(CC3=NCCN3)cnc12 |t:8|
Show InChI InChI=1S/C12H14N4/c1-9-3-2-4-10-12(9)15-8-16(10)7-11-13-5-6-14-11/h2-4,8H,5-7H2,1H3,(H,13,14)
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n/an/a 7.77E+4n/an/an/an/an/an/a



Medical University of Gdansk

Curated by ChEMBL


Assay Description
Displacement of [3H]clonidine from imidazoline I1 receptor in Sprague-Dawley rat kidney membranes after 45 mins by scintillation counting


Bioorg Med Chem 20: 108-16 (2011)


Article DOI: 10.1016/j.bmc.2011.11.025
BindingDB Entry DOI: 10.7270/Q2DJ5G10
More data for this
Ligand-Target Pair
Nischarin


(RAT)
BDBM50360016
PNG
(CHEMBL1928332)
Show SMILES CCc1nc2cc(C)c(C)cc2n1CC1=NCCN1 |t:16|
Show InChI InChI=1S/C15H20N4/c1-4-15-18-12-7-10(2)11(3)8-13(12)19(15)9-14-16-5-6-17-14/h7-8H,4-6,9H2,1-3H3,(H,16,17)
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n/an/a 9.33E+4n/an/an/an/an/an/a



Medical University of Gdansk

Curated by ChEMBL


Assay Description
Displacement of [3H]clonidine from imidazoline I1 receptor in Sprague-Dawley rat kidney membranes after 45 mins by scintillation counting


Bioorg Med Chem 20: 108-16 (2011)


Article DOI: 10.1016/j.bmc.2011.11.025
BindingDB Entry DOI: 10.7270/Q2DJ5G10
More data for this
Ligand-Target Pair
Nischarin


(RAT)
BDBM50360001
PNG
(CHEMBL1928322)
Show SMILES Cc1cccc2cnn(CC3=NCCN3)c12 |t:10|
Show InChI InChI=1S/C12H14N4/c1-9-3-2-4-10-7-15-16(12(9)10)8-11-13-5-6-14-11/h2-4,7H,5-6,8H2,1H3,(H,13,14)
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n/an/a 9.64E+4n/an/an/an/an/an/a



Medical University of Gdansk

Curated by ChEMBL


Assay Description
Displacement of [3H]clonidine from imidazoline I1 receptor in Sprague-Dawley rat kidney membranes after 45 mins by scintillation counting


Bioorg Med Chem 20: 108-16 (2011)


Article DOI: 10.1016/j.bmc.2011.11.025
BindingDB Entry DOI: 10.7270/Q2DJ5G10
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM50360002
PNG
(CHEMBL1928323)
Show SMILES Clc1cccc2cnn(CC3=NCCN3)c12 |t:10|
Show InChI InChI=1S/C11H11ClN4/c12-9-3-1-2-8-6-15-16(11(8)9)7-10-13-4-5-14-10/h1-3,6H,4-5,7H2,(H,13,14)
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n/an/an/an/a 1.66E+4n/an/an/an/a



Medical University of Gdansk

Curated by ChEMBL


Assay Description
Agonist activity at human adrenoceptor alpha2A expressed in CHOK1 cells assessed as stimulation of agonist-induced [35S]GTPgammaS binding by scintill...


Bioorg Med Chem 20: 108-16 (2011)


Article DOI: 10.1016/j.bmc.2011.11.025
BindingDB Entry DOI: 10.7270/Q2DJ5G10
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM50029051
PNG
((-)-arterenol | (-)-noradrenaline | (-)-norepineph...)
Show SMILES NC[C@H](O)c1ccc(O)c(O)c1 |r|
Show InChI InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/t8-/m0/s1
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n/an/an/an/a 118n/an/an/an/a



Medical University of Gdansk

Curated by ChEMBL


Assay Description
Agonist activity at human adrenoceptor alpha2A expressed in CHOK1 cells assessed as stimulation of agonist-induced [35S]GTPgammaS binding by scintill...


Bioorg Med Chem 20: 108-16 (2011)


Article DOI: 10.1016/j.bmc.2011.11.025
BindingDB Entry DOI: 10.7270/Q2DJ5G10
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM50360001
PNG
(CHEMBL1928322)
Show SMILES Cc1cccc2cnn(CC3=NCCN3)c12 |t:10|
Show InChI InChI=1S/C12H14N4/c1-9-3-2-4-10-7-15-16(12(9)10)8-11-13-5-6-14-11/h2-4,7H,5-6,8H2,1H3,(H,13,14)
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n/an/an/an/a 1.74E+4n/an/an/an/a



Medical University of Gdansk

Curated by ChEMBL


Assay Description
Agonist activity at human adrenoceptor alpha2A expressed in CHOK1 cells assessed as stimulation of agonist-induced [35S]GTPgammaS binding by scintill...


Bioorg Med Chem 20: 108-16 (2011)


Article DOI: 10.1016/j.bmc.2011.11.025
BindingDB Entry DOI: 10.7270/Q2DJ5G10
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM50360000
PNG
(CHEMBL1928316)
Show SMILES C(C1=NCCN1)n1ncc2ccccc12 |t:1|
Show InChI InChI=1S/C11H12N4/c1-2-4-10-9(3-1)7-14-15(10)8-11-12-5-6-13-11/h1-4,7H,5-6,8H2,(H,12,13)
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n/an/an/an/a 4.50E+3n/an/an/an/a



Medical University of Gdansk

Curated by ChEMBL


Assay Description
Agonist activity at human adrenoceptor alpha2A expressed in CHOK1 cells assessed as stimulation of agonist-induced [35S]GTPgammaS binding by scintill...


Bioorg Med Chem 20: 108-16 (2011)


Article DOI: 10.1016/j.bmc.2011.11.025
BindingDB Entry DOI: 10.7270/Q2DJ5G10
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM50016897
PNG
(2-(2,6-dichloroanilino)-1,3-diazacyclopentene-(2) ...)
Show SMILES Clc1cccc(Cl)c1\[#7]=[#6]-1\[#7]-[#6]-[#6]-[#7]-1
Show InChI InChI=1S/C9H9Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14)
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n/an/an/an/a 30n/an/an/an/a



Medical University of Gdansk

Curated by ChEMBL


Assay Description
Agonist activity at human adrenoceptor alpha2A expressed in CHOK1 cells assessed as stimulation of agonist-induced [35S]GTPgammaS binding by scintill...


Bioorg Med Chem 20: 108-16 (2011)


Article DOI: 10.1016/j.bmc.2011.11.025
BindingDB Entry DOI: 10.7270/Q2DJ5G10
More data for this
Ligand-Target Pair