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Compile Data Set for Download or QSAR

Found 22 hits of kd data for polymerid = 11048,1513,49000190,49000200,49000208,50007036,9124,9125,9126   
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-2B adrenergic receptor


(Homo sapiens (Human))
BDBM69602
PNG
(2,3-dihydro-1,4-benzodioxin-3-ylmethyl-[2-(2,6-dim...)
Show SMILES COc1cccc(OC)c1OCCNCC1COc2ccccc2O1
Show InChI InChI=1S/C19H23NO5/c1-21-17-8-5-9-18(22-2)19(17)23-11-10-20-12-14-13-24-15-6-3-4-7-16(15)25-14/h3-9,14,20H,10-13H2,1-2H3
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n/an/an/a 0.631n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to alpha-adrenergic receptor (unknown origin) in central nervous system


J Med Chem 22: 1125-7 (1979)


Article DOI: 10.1021/jm00195a024
BindingDB Entry DOI: 10.7270/Q2P270NP
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM50026816
PNG
(CHEMBL3335523)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(=O)Nc4ccc(OC(C)=O)c(c4)[N+]([O-])=O)cc3)nc12
Show InChI InChI=1S/C31H35N9O9/c1-3-33-29(45)26-24(43)25(44)30(49-26)39-15-35-23-27(32)37-31(38-28(23)39)34-13-12-18-6-4-17(5-7-18)8-11-22(42)36-19-9-10-21(48-16(2)41)20(14-19)40(46)47/h4-7,9-10,14-15,24-26,30,43-44H,3,8,11-13H2,1-2H3,(H,33,45)(H,36,42)(H3,32,34,37,38)/t24-,25+,26-,30+/m0/s1
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n/an/an/a 1n/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]4-[2-[7-amino-2-(2-furyl)-1,2,4-triazolo[1,5-a][1,3,5]triazin-5-yl-amino]ethylphenol from human adenosine A2a receptor K150A muta...


ACS Med Chem Lett 5: 1043-8 (2014)


Article DOI: 10.1021/ml5002486
BindingDB Entry DOI: 10.7270/Q2VD712G
More data for this
Ligand-Target Pair
Alpha-2B adrenergic receptor


(Homo sapiens (Human))
BDBM31046
PNG
(3-[4,5-dihydro-1H-imidazol-2-ylmethyl-(4-methylphe...)
Show SMILES Cc1ccc(cc1)N(CC1=NCCN1)c1cccc(O)c1
Show InChI InChI=1S/C17H19N3O/c1-13-5-7-14(8-6-13)20(12-17-18-9-10-19-17)15-3-2-4-16(21)11-15/h2-8,11,21H,9-10,12H2,1H3,(H,18,19)
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n/an/an/a 3.70n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Evaluated for norepinephrine as agonist.


J Med Chem 25: 670-9 (1982)


Article DOI: 10.1021/jm00348a013
BindingDB Entry DOI: 10.7270/Q2T1555M
More data for this
Ligand-Target Pair
Alpha-2B adrenergic receptor


(Homo sapiens (Human))
BDBM50452139
PNG
(Acetoxythymoxamine | MOXISYLYTE | Moxisylyte | Mox...)
Show SMILES CC(C)c1cc(OC(C)=O)c(C)cc1OCCN(C)C
Show InChI InChI=1S/C16H25NO3/c1-11(2)14-10-15(20-13(4)18)12(3)9-16(14)19-8-7-17(5)6/h9-11H,7-8H2,1-6H3
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n/an/an/a 32n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro relative blocking action (pA2) of the post-synaptic Alpha-1 adrenergic receptor from rat and rabbit aorta


J Med Chem 25: 670-9 (1982)


Article DOI: 10.1021/jm00348a013
BindingDB Entry DOI: 10.7270/Q2T1555M
More data for this
Ligand-Target Pair
Alpha-2B adrenergic receptor


(Homo sapiens (Human))
BDBM25758
PNG
(2-hydroxy-5-{1-hydroxy-2-[(4-phenylbutan-2-yl)amin...)
Show SMILES CC(CCc1ccccc1)NCC(O)c1ccc(O)c(c1)C(N)=O
Show InChI InChI=1S/C19H24N2O3/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24)
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n/an/an/a 35n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Evaluated for norepinephrine as agonist.


J Med Chem 25: 670-9 (1982)


Article DOI: 10.1021/jm00348a013
BindingDB Entry DOI: 10.7270/Q2T1555M
More data for this
Ligand-Target Pair
Alpha-2B adrenergic receptor


(Homo sapiens (Human))
BDBM25758
PNG
(2-hydroxy-5-{1-hydroxy-2-[(4-phenylbutan-2-yl)amin...)
Show SMILES CC(CCc1ccccc1)NCC(O)c1ccc(O)c(c1)C(N)=O
Show InChI InChI=1S/C19H24N2O3/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24)
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n/an/an/a 36n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Evaluated for norepinephrine as agonist.


J Med Chem 25: 670-9 (1982)


Article DOI: 10.1021/jm00348a013
BindingDB Entry DOI: 10.7270/Q2T1555M
More data for this
Ligand-Target Pair
Alpha-2B adrenergic receptor


(Homo sapiens (Human))
BDBM25758
PNG
(2-hydroxy-5-{1-hydroxy-2-[(4-phenylbutan-2-yl)amin...)
Show SMILES CC(CCc1ccccc1)NCC(O)c1ccc(O)c(c1)C(N)=O
Show InChI InChI=1S/C19H24N2O3/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24)
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n/an/an/a 38n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Evaluated for norepinephrine as agonist.


J Med Chem 25: 670-9 (1982)


Article DOI: 10.1021/jm00348a013
BindingDB Entry DOI: 10.7270/Q2T1555M
More data for this
Ligand-Target Pair
Adrenergic alpha1B


(Homo sapiens (Human))
BDBM50417068
PNG
(CHEMBL1258457)
Show SMILES CCOc1ccccc1N1CCN(CC(O)CN2C(=O)NC(=O)C2(c2ccccc2)c2ccccc2)CC1
Show InChI InChI=1S/C30H34N4O4/c1-2-38-27-16-10-9-15-26(27)33-19-17-32(18-20-33)21-25(35)22-34-29(37)31-28(36)30(34,23-11-5-3-6-12-23)24-13-7-4-8-14-24/h3-16,25,35H,2,17-22H2,1H3,(H,31,36,37)
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n/an/an/a 45.7n/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Antagonist activity at adrenergic Alpha-1B receptor in guinea pig spleen


Bioorg Med Chem Lett 20: 6152-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.101
BindingDB Entry DOI: 10.7270/Q2DV1M51
More data for this
Ligand-Target Pair
Adrenergic alpha1B


(Homo sapiens (Human))
BDBM50417067
PNG
(CHEMBL1258345)
Show SMILES COc1ccccc1N1CCN(CC(O)CN2C(=O)NC(=O)C2(c2ccccc2)c2ccccc2)CC1
Show InChI InChI=1S/C29H32N4O4/c1-37-26-15-9-8-14-25(26)32-18-16-31(17-19-32)20-24(34)21-33-28(36)30-27(35)29(33,22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-15,24,34H,16-21H2,1H3,(H,30,35,36)
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n/an/an/a 53.7n/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Antagonist activity at adrenergic Alpha-1B receptor in guinea pig spleen


Bioorg Med Chem Lett 20: 6152-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.101
BindingDB Entry DOI: 10.7270/Q2DV1M51
More data for this
Ligand-Target Pair
Adrenergic alpha1B


(Homo sapiens (Human))
BDBM50414756
PNG
(CHEMBL569201)
Show SMILES CCOc1ccccc1N1CCN(CC(O)CN2CCC(C2=O)(c2ccccc2)c2ccccc2)CC1
Show InChI InChI=1S/C31H37N3O3/c1-2-37-29-16-10-9-15-28(29)33-21-19-32(20-22-33)23-27(35)24-34-18-17-31(30(34)36,25-11-5-3-6-12-25)26-13-7-4-8-14-26/h3-16,27,35H,2,17-24H2,1H3
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n/an/an/a 281n/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Antagonist activity at Alpha-1B adrenoceptor in guinea pig spleen assessed as inhibition of noradrenaline-induced contraction after 30 mins


Eur J Med Chem 44: 3994-4003 (2009)


Article DOI: 10.1016/j.ejmech.2009.04.028
BindingDB Entry DOI: 10.7270/Q23X87WF
More data for this
Ligand-Target Pair
Alpha-2B adrenergic receptor


(Homo sapiens (Human))
BDBM50017720
PNG
(1-(2,3-Dihydro-benzo[1,4]dioxin-2-ylmethyl)-piperi...)
Show SMILES C(C1COc2ccccc2O1)N1CCCCC1
Show InChI InChI=1S/C14H19NO2/c1-4-8-15(9-5-1)10-12-11-16-13-6-2-3-7-14(13)17-12/h2-3,6-7,12H,1,4-5,8-11H2
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n/an/an/a 316n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro relative blocking action (pA2) of the post-synaptic Alpha adrenergic receptor from rat and rabbit aorta.


J Med Chem 25: 670-9 (1982)


Article DOI: 10.1021/jm00348a013
BindingDB Entry DOI: 10.7270/Q2T1555M
More data for this
Ligand-Target Pair
Adrenergic alpha1B


(Homo sapiens (Human))
BDBM50417066
PNG
(CHEMBL1258344)
Show SMILES OC(CN1C(=O)NC(=O)C1(c1ccccc1)c1ccccc1)CN1CCN(CC1)c1ccccc1
Show InChI InChI=1S/C28H30N4O3/c33-25(20-30-16-18-31(19-17-30)24-14-8-3-9-15-24)21-32-27(35)29-26(34)28(32,22-10-4-1-5-11-22)23-12-6-2-7-13-23/h1-15,25,33H,16-21H2,(H,29,34,35)
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n/an/an/a 457n/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Antagonist activity at adrenergic Alpha-1B receptor in guinea pig spleen


Bioorg Med Chem Lett 20: 6152-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.101
BindingDB Entry DOI: 10.7270/Q2DV1M51
More data for this
Ligand-Target Pair
Adrenergic alpha1B


(Homo sapiens (Human))
BDBM50417061
PNG
(CHEMBL490865)
Show SMILES CCOc1ccccc1N1CCN(CC(O)CN2C(=O)N(C)C(=O)C2(c2ccccc2)c2ccccc2)CC1
Show InChI InChI=1S/C31H36N4O4/c1-3-39-28-17-11-10-16-27(28)34-20-18-33(19-21-34)22-26(36)23-35-30(38)32(2)29(37)31(35,24-12-6-4-7-13-24)25-14-8-5-9-15-25/h4-17,26,36H,3,18-23H2,1-2H3
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n/an/an/a 851n/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Antagonist activity at adrenergic Alpha-1B receptor in guinea pig spleen


Bioorg Med Chem Lett 20: 6152-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.101
BindingDB Entry DOI: 10.7270/Q2DV1M51
More data for this
Ligand-Target Pair
Adrenergic alpha1B


(Homo sapiens (Human))
BDBM50417064
PNG
(CHEMBL500266)
Show SMILES COC(=O)C(C)N1C(=O)N(CC(O)CN2CCN(CC2)c2ccccc2OC)C(C1=O)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C33H38N4O6/c1-24(30(39)43-3)37-31(40)33(25-12-6-4-7-13-25,26-14-8-5-9-15-26)36(32(37)41)23-27(38)22-34-18-20-35(21-19-34)28-16-10-11-17-29(28)42-2/h4-17,24,27,38H,18-23H2,1-3H3
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n/an/an/a 851n/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Antagonist activity at adrenergic Alpha-1B receptor in guinea pig spleen


Bioorg Med Chem Lett 20: 6152-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.101
BindingDB Entry DOI: 10.7270/Q2DV1M51
More data for this
Ligand-Target Pair
Adrenergic alpha1B


(Homo sapiens (Human))
BDBM50417065
PNG
(CHEMBL448198)
Show SMILES CCOc1ccccc1N1CCN(CC(O)CN2C(=O)N(C(C)C(=O)OC)C(=O)C2(c2ccccc2)c2ccccc2)CC1
Show InChI InChI=1S/C34H40N4O6/c1-4-44-30-18-12-11-17-29(30)36-21-19-35(20-22-36)23-28(39)24-37-33(42)38(25(2)31(40)43-3)32(41)34(37,26-13-7-5-8-14-26)27-15-9-6-10-16-27/h5-18,25,28,39H,4,19-24H2,1-3H3
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n/an/an/a 933n/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Antagonist activity at adrenergic Alpha-1B receptor in guinea pig spleen


Bioorg Med Chem Lett 20: 6152-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.101
BindingDB Entry DOI: 10.7270/Q2DV1M51
More data for this
Ligand-Target Pair
Adrenergic alpha1B


(Homo sapiens (Human))
BDBM50417060
PNG
(CHEMBL484102)
Show SMILES COc1ccccc1N1CCN(CC(O)CN2C(=O)N(C)C(=O)C2(c2ccccc2)c2ccccc2)CC1
Show InChI InChI=1S/C30H34N4O4/c1-31-28(36)30(23-11-5-3-6-12-23,24-13-7-4-8-14-24)34(29(31)37)22-25(35)21-32-17-19-33(20-18-32)26-15-9-10-16-27(26)38-2/h3-16,25,35H,17-22H2,1-2H3
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n/an/an/a 955n/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Antagonist activity at adrenergic Alpha-1B receptor in guinea pig spleen


Bioorg Med Chem Lett 20: 6152-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.101
BindingDB Entry DOI: 10.7270/Q2DV1M51
More data for this
Ligand-Target Pair
Adrenergic alpha1B


(Homo sapiens (Human))
BDBM50417058
PNG
(CHEMBL1256344)
Show SMILES CCOC(=O)C(C)N1C(=O)N(CC(O)CN2CCN(CC2)c2ccccc2OC)C(C1=O)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C34H40N4O6/c1-4-44-31(40)25(2)38-32(41)34(26-13-7-5-8-14-26,27-15-9-6-10-16-27)37(33(38)42)24-28(39)23-35-19-21-36(22-20-35)29-17-11-12-18-30(29)43-3/h5-18,25,28,39H,4,19-24H2,1-3H3
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n/an/an/a 1.10E+3n/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Antagonist activity at adrenergic Alpha-1B receptor in guinea pig spleen


Bioorg Med Chem Lett 20: 6152-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.101
BindingDB Entry DOI: 10.7270/Q2DV1M51
More data for this
Ligand-Target Pair
Adrenergic alpha1B


(Homo sapiens (Human))
BDBM50417063
PNG
(CHEMBL503007)
Show SMILES COC(=O)CN1C(=O)N(CC(O)CN2CCN(CC2)c2ccccc2OC)C(C1=O)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C32H36N4O6/c1-41-28-16-10-9-15-27(28)34-19-17-33(18-20-34)21-26(37)22-36-31(40)35(23-29(38)42-2)30(39)32(36,24-11-5-3-6-12-24)25-13-7-4-8-14-25/h3-16,26,37H,17-23H2,1-2H3
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n/an/an/a 1.26E+3n/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Antagonist activity at adrenergic Alpha-1B receptor in guinea pig spleen


Bioorg Med Chem Lett 20: 6152-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.101
BindingDB Entry DOI: 10.7270/Q2DV1M51
More data for this
Ligand-Target Pair
Adrenergic alpha1B


(Homo sapiens (Human))
BDBM50417059
PNG
(CHEMBL1257883)
Show SMILES CN1C(=O)N(CC(O)CN2CCN(CC2)c2ccccc2F)C(C1=O)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C29H31FN4O3/c1-31-27(36)29(22-10-4-2-5-11-22,23-12-6-3-7-13-23)34(28(31)37)21-24(35)20-32-16-18-33(19-17-32)26-15-9-8-14-25(26)30/h2-15,24,35H,16-21H2,1H3
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n/an/an/a 1.82E+3n/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Antagonist activity at adrenergic Alpha-1B receptor in guinea pig spleen


Bioorg Med Chem Lett 20: 6152-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.101
BindingDB Entry DOI: 10.7270/Q2DV1M51
More data for this
Ligand-Target Pair
Adrenergic alpha1B


(Homo sapiens (Human))
BDBM50417057
PNG
(CHEMBL444648)
Show SMILES CCOC(=O)CN1C(=O)N(CC(O)CN2CCN(CC2)c2ccccc2OC)C(C1=O)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C33H38N4O6/c1-3-43-30(39)24-36-31(40)33(25-12-6-4-7-13-25,26-14-8-5-9-15-26)37(32(36)41)23-27(38)22-34-18-20-35(21-19-34)28-16-10-11-17-29(28)42-2/h4-17,27,38H,3,18-24H2,1-2H3
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n/an/an/a 1.95E+3n/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Antagonist activity at adrenergic Alpha-1B receptor in guinea pig spleen


Bioorg Med Chem Lett 20: 6152-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.101
BindingDB Entry DOI: 10.7270/Q2DV1M51
More data for this
Ligand-Target Pair
Adrenergic alpha1B


(Homo sapiens (Human))
BDBM50417062
PNG
(CHEMBL1258228)
Show SMILES COC(=O)CN1C(=O)N(CC(O)CN2CCN(CC2)c2ccccc2)C(C1=O)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C31H34N4O5/c1-40-28(37)23-34-29(38)31(24-11-5-2-6-12-24,25-13-7-3-8-14-25)35(30(34)39)22-27(36)21-32-17-19-33(20-18-32)26-15-9-4-10-16-26/h2-16,27,36H,17-23H2,1H3
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n/an/an/a 3.63E+3n/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Antagonist activity at adrenergic Alpha-1B receptor in guinea pig spleen


Bioorg Med Chem Lett 20: 6152-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.101
BindingDB Entry DOI: 10.7270/Q2DV1M51
More data for this
Ligand-Target Pair
Alpha-2B adrenergic receptor


(Homo sapiens (Human))
BDBM25761
PNG
(Anapriline | Avlocardyl | CHEMBL27 | PROPANOLOL(-)...)
Show SMILES CC(C)NCC(O)COc1cccc2ccccc12
Show InChI InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3
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n/an/an/a>1.00E+5n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Evaluated for norepinephrine as agonist.


J Med Chem 25: 670-9 (1982)


Article DOI: 10.1021/jm00348a013
BindingDB Entry DOI: 10.7270/Q2T1555M
More data for this
Ligand-Target Pair