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Compile Data Set for Download or QSAR

Found 36 hits Enz. Inhib. hit(s) with all data for entry = 50007298   
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


(Homo sapiens (Human))
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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0.0290n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human adrenergic receptor subtype Alpha-1A adrenergic receptor using [3H]-prazosin as radioligand


J Med Chem 40: 3141-3 (1997)


Article DOI: 10.1021/jm970364a
BindingDB Entry DOI: 10.7270/Q2R78DBB
More data for this
Ligand-Target Pair
Alpha-1D adrenergic receptor


(HUMAN)
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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0.0580n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human adrenergic receptor subtype Alpha-1D adrenergic receptor using [3H]-prazosin as radioligand


J Med Chem 40: 3141-3 (1997)


Article DOI: 10.1021/jm970364a
BindingDB Entry DOI: 10.7270/Q2R78DBB
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50060965
PNG
(2-[2-((3aR,9bR)-6-Methoxy-1,3,3a,4,5,9b-hexahydro-...)
Show SMILES COc1cccc2[C@@H]3CN(CCn4c(=O)[nH]c5c6ncccc6sc5c4=O)C[C@@H]3CCc12
Show InChI InChI=1S/C24H24N4O3S/c1-31-18-5-2-4-15-16(18)8-7-14-12-27(13-17(14)15)10-11-28-23(29)22-21(26-24(28)30)20-19(32-22)6-3-9-25-20/h2-6,9,14,17H,7-8,10-13H2,1H3,(H,26,30)/t14-,17+/m0/s1
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0.220n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human adrenergic receptor subtype Alpha-1A adrenergic receptor using [3H]-prazosin as radioligand


J Med Chem 40: 3141-3 (1997)


Article DOI: 10.1021/jm970364a
BindingDB Entry DOI: 10.7270/Q2R78DBB
More data for this
Ligand-Target Pair
Adrenergic alpha1B


(Homo sapiens (Human))
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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0.610n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human adrenergic receptor subtype Alpha-1B adrenergic receptor using [3H]-prazosin as radioligand


J Med Chem 40: 3141-3 (1997)


Article DOI: 10.1021/jm970364a
BindingDB Entry DOI: 10.7270/Q2R78DBB
More data for this
Ligand-Target Pair
Alpha-1D adrenergic receptor


(HUMAN)
BDBM50033111
PNG
(1-(4-Amino-6,7-dimethoxy-2-quinazolinyl)-4-((tetra...)
Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)C1CCCO1
Show InChI InChI=1S/C19H25N5O4/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/h10-11,14H,3-9H2,1-2H3,(H2,20,21,22)
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0.850n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human adrenergic receptor subtype Alpha-1D adrenergic receptor using [3H]-prazosin as radioligand


J Med Chem 40: 3141-3 (1997)


Article DOI: 10.1021/jm970364a
BindingDB Entry DOI: 10.7270/Q2R78DBB
More data for this
Ligand-Target Pair
Alpha-1D adrenergic receptor


(HUMAN)
BDBM50060965
PNG
(2-[2-((3aR,9bR)-6-Methoxy-1,3,3a,4,5,9b-hexahydro-...)
Show SMILES COc1cccc2[C@@H]3CN(CCn4c(=O)[nH]c5c6ncccc6sc5c4=O)C[C@@H]3CCc12
Show InChI InChI=1S/C24H24N4O3S/c1-31-18-5-2-4-15-16(18)8-7-14-12-27(13-17(14)15)10-11-28-23(29)22-21(26-24(28)30)20-19(32-22)6-3-9-25-20/h2-6,9,14,17H,7-8,10-13H2,1H3,(H,26,30)/t14-,17+/m0/s1
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0.970n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human adrenergic receptor subtype Alpha-1D adrenergic receptor using [3H]-prazosin as radioligand


J Med Chem 40: 3141-3 (1997)


Article DOI: 10.1021/jm970364a
BindingDB Entry DOI: 10.7270/Q2R78DBB
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50033111
PNG
(1-(4-Amino-6,7-dimethoxy-2-quinazolinyl)-4-((tetra...)
Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)C1CCCO1
Show InChI InChI=1S/C19H25N5O4/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/h10-11,14H,3-9H2,1-2H3,(H2,20,21,22)
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2n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human adrenergic receptor subtype Alpha-1A adrenergic receptor using [3H]-prazosin as radioligand


J Med Chem 40: 3141-3 (1997)


Article DOI: 10.1021/jm970364a
BindingDB Entry DOI: 10.7270/Q2R78DBB
More data for this
Ligand-Target Pair
Adrenergic alpha1B


(Homo sapiens (Human))
BDBM50033111
PNG
(1-(4-Amino-6,7-dimethoxy-2-quinazolinyl)-4-((tetra...)
Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)C1CCCO1
Show InChI InChI=1S/C19H25N5O4/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/h10-11,14H,3-9H2,1-2H3,(H2,20,21,22)
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2.68n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human adrenergic receptor subtype Alpha-1B adrenergic receptor using [3H]-prazosin as radioligand


J Med Chem 40: 3141-3 (1997)


Article DOI: 10.1021/jm970364a
BindingDB Entry DOI: 10.7270/Q2R78DBB
More data for this
Ligand-Target Pair
Adrenergic receptor alpha-2


(NEONATAL 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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6.80n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against rat Alpha-2B adrenergic receptor using [3H]-rauwolscine as radioligand


J Med Chem 40: 3141-3 (1997)


Article DOI: 10.1021/jm970364a
BindingDB Entry DOI: 10.7270/Q2R78DBB
More data for this
Ligand-Target Pair
Adrenergic alpha1B


(Homo sapiens (Human))
BDBM50060965
PNG
(2-[2-((3aR,9bR)-6-Methoxy-1,3,3a,4,5,9b-hexahydro-...)
Show SMILES COc1cccc2[C@@H]3CN(CCn4c(=O)[nH]c5c6ncccc6sc5c4=O)C[C@@H]3CCc12
Show InChI InChI=1S/C24H24N4O3S/c1-31-18-5-2-4-15-16(18)8-7-14-12-27(13-17(14)15)10-11-28-23(29)22-21(26-24(28)30)20-19(32-22)6-3-9-25-20/h2-6,9,14,17H,7-8,10-13H2,1H3,(H,26,30)/t14-,17+/m0/s1
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6.95n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human adrenergic receptor subtype Alpha-1B adrenergic receptor using [3H]-prazosin as radioligand


J Med Chem 40: 3141-3 (1997)


Article DOI: 10.1021/jm970364a
BindingDB Entry DOI: 10.7270/Q2R78DBB
More data for this
Ligand-Target Pair
Adrenergic receptor alpha-2


(NEONATAL RAT)
BDBM50033111
PNG
(1-(4-Amino-6,7-dimethoxy-2-quinazolinyl)-4-((tetra...)
Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)C1CCCO1
Show InChI InChI=1S/C19H25N5O4/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/h10-11,14H,3-9H2,1-2H3,(H2,20,21,22)
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7.70n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against rat Alpha-2B adrenergic receptor using [3H]-rauwolscine as radioligand


J Med Chem 40: 3141-3 (1997)


Article DOI: 10.1021/jm970364a
BindingDB Entry DOI: 10.7270/Q2R78DBB
More data for this
Ligand-Target Pair
Alpha-2C adrenergic receptor


(Homo sapiens (Human))
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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7.90n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human Alpha-2C adrenergic receptor using [3H]-rauwolscine as radioligand


J Med Chem 40: 3141-3 (1997)


Article DOI: 10.1021/jm970364a
BindingDB Entry DOI: 10.7270/Q2R78DBB
More data for this
Ligand-Target Pair
Adrenergic receptor alpha-2


(NEONATAL RAT)
BDBM50060965
PNG
(2-[2-((3aR,9bR)-6-Methoxy-1,3,3a,4,5,9b-hexahydro-...)
Show SMILES COc1cccc2[C@@H]3CN(CCn4c(=O)[nH]c5c6ncccc6sc5c4=O)C[C@@H]3CCc12
Show InChI InChI=1S/C24H24N4O3S/c1-31-18-5-2-4-15-16(18)8-7-14-12-27(13-17(14)15)10-11-28-23(29)22-21(26-24(28)30)20-19(32-22)6-3-9-25-20/h2-6,9,14,17H,7-8,10-13H2,1H3,(H,26,30)/t14-,17+/m0/s1
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13.1n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against rat Alpha-2B adrenergic receptor using [3H]-rauwolscine as radioligand


J Med Chem 40: 3141-3 (1997)


Article DOI: 10.1021/jm970364a
BindingDB Entry DOI: 10.7270/Q2R78DBB
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
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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13.4n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human adrenergic receptor subtype Alpha-2A adrenergic receptor using [3H]-rauwolscine as radioligand


J Med Chem 40: 3141-3 (1997)


Article DOI: 10.1021/jm970364a
BindingDB Entry DOI: 10.7270/Q2R78DBB
More data for this
Ligand-Target Pair
Alpha-2C adrenergic receptor


(Homo sapiens (Human))
BDBM50060965
PNG
(2-[2-((3aR,9bR)-6-Methoxy-1,3,3a,4,5,9b-hexahydro-...)
Show SMILES COc1cccc2[C@@H]3CN(CCn4c(=O)[nH]c5c6ncccc6sc5c4=O)C[C@@H]3CCc12
Show InChI InChI=1S/C24H24N4O3S/c1-31-18-5-2-4-15-16(18)8-7-14-12-27(13-17(14)15)10-11-28-23(29)22-21(26-24(28)30)20-19(32-22)6-3-9-25-20/h2-6,9,14,17H,7-8,10-13H2,1H3,(H,26,30)/t14-,17+/m0/s1
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16.6n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human Alpha-2C adrenergic receptor using [3H]-rauwolscine as radioligand


J Med Chem 40: 3141-3 (1997)


Article DOI: 10.1021/jm970364a
BindingDB Entry DOI: 10.7270/Q2R78DBB
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50060965
PNG
(2-[2-((3aR,9bR)-6-Methoxy-1,3,3a,4,5,9b-hexahydro-...)
Show SMILES COc1cccc2[C@@H]3CN(CCn4c(=O)[nH]c5c6ncccc6sc5c4=O)C[C@@H]3CCc12
Show InChI InChI=1S/C24H24N4O3S/c1-31-18-5-2-4-15-16(18)8-7-14-12-27(13-17(14)15)10-11-28-23(29)22-21(26-24(28)30)20-19(32-22)6-3-9-25-20/h2-6,9,14,17H,7-8,10-13H2,1H3,(H,26,30)/t14-,17+/m0/s1
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19.7n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against Dopamine receptor D2 using [3H]-spiroperidol as radioligand


J Med Chem 40: 3141-3 (1997)


Article DOI: 10.1021/jm970364a
BindingDB Entry DOI: 10.7270/Q2R78DBB
More data for this
Ligand-Target Pair
Alpha-2C adrenergic receptor


(Homo sapiens (Human))
BDBM50033111
PNG
(1-(4-Amino-6,7-dimethoxy-2-quinazolinyl)-4-((tetra...)
Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)C1CCCO1
Show InChI InChI=1S/C19H25N5O4/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/h10-11,14H,3-9H2,1-2H3,(H2,20,21,22)
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78n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human Alpha-2C adrenergic receptor using [3H]-rauwolscine as radioligand


J Med Chem 40: 3141-3 (1997)


Article DOI: 10.1021/jm970364a
BindingDB Entry DOI: 10.7270/Q2R78DBB
More data for this
Ligand-Target Pair
Serotonin 2a (5-HT2a) receptor


(BOVINE)
BDBM50060965
PNG
(2-[2-((3aR,9bR)-6-Methoxy-1,3,3a,4,5,9b-hexahydro-...)
Show SMILES COc1cccc2[C@@H]3CN(CCn4c(=O)[nH]c5c6ncccc6sc5c4=O)C[C@@H]3CCc12
Show InChI InChI=1S/C24H24N4O3S/c1-31-18-5-2-4-15-16(18)8-7-14-12-27(13-17(14)15)10-11-28-23(29)22-21(26-24(28)30)20-19(32-22)6-3-9-25-20/h2-6,9,14,17H,7-8,10-13H2,1H3,(H,26,30)/t14-,17+/m0/s1
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83n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 2 receptor using [3H]-ketanserin as radioligand


J Med Chem 40: 3141-3 (1997)


Article DOI: 10.1021/jm970364a
BindingDB Entry DOI: 10.7270/Q2R78DBB
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM50060965
PNG
(2-[2-((3aR,9bR)-6-Methoxy-1,3,3a,4,5,9b-hexahydro-...)
Show SMILES COc1cccc2[C@@H]3CN(CCn4c(=O)[nH]c5c6ncccc6sc5c4=O)C[C@@H]3CCc12
Show InChI InChI=1S/C24H24N4O3S/c1-31-18-5-2-4-15-16(18)8-7-14-12-27(13-17(14)15)10-11-28-23(29)22-21(26-24(28)30)20-19(32-22)6-3-9-25-20/h2-6,9,14,17H,7-8,10-13H2,1H3,(H,26,30)/t14-,17+/m0/s1
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94.9n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human adrenergic receptor subtype Alpha-2A adrenergic receptor using [3H]-rauwolscine as radioligand


J Med Chem 40: 3141-3 (1997)


Article DOI: 10.1021/jm970364a
BindingDB Entry DOI: 10.7270/Q2R78DBB
More data for this
Ligand-Target Pair
Dopamine D1 receptor


(Mus musculus (Mouse))
BDBM50060965
PNG
(2-[2-((3aR,9bR)-6-Methoxy-1,3,3a,4,5,9b-hexahydro-...)
Show SMILES COc1cccc2[C@@H]3CN(CCn4c(=O)[nH]c5c6ncccc6sc5c4=O)C[C@@H]3CCc12
Show InChI InChI=1S/C24H24N4O3S/c1-31-18-5-2-4-15-16(18)8-7-14-12-27(13-17(14)15)10-11-28-23(29)22-21(26-24(28)30)20-19(32-22)6-3-9-25-20/h2-6,9,14,17H,7-8,10-13H2,1H3,(H,26,30)/t14-,17+/m0/s1
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717n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against Dopamine receptor D1 using [3H]-SCH-23,390 as radioligand


J Med Chem 40: 3141-3 (1997)


Article DOI: 10.1021/jm970364a
BindingDB Entry DOI: 10.7270/Q2R78DBB
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM50033111
PNG
(1-(4-Amino-6,7-dimethoxy-2-quinazolinyl)-4-((tetra...)
Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)C1CCCO1
Show InChI InChI=1S/C19H25N5O4/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/h10-11,14H,3-9H2,1-2H3,(H2,20,21,22)
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1.50E+3n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human adrenergic receptor subtype Alpha-2A adrenergic receptor using [3H]-rauwolscine as radioligand


J Med Chem 40: 3141-3 (1997)


Article DOI: 10.1021/jm970364a
BindingDB Entry DOI: 10.7270/Q2R78DBB
More data for this
Ligand-Target Pair
HTR1F


(RAT)
BDBM50060965
PNG
(2-[2-((3aR,9bR)-6-Methoxy-1,3,3a,4,5,9b-hexahydro-...)
Show SMILES COc1cccc2[C@@H]3CN(CCn4c(=O)[nH]c5c6ncccc6sc5c4=O)C[C@@H]3CCc12
Show InChI InChI=1S/C24H24N4O3S/c1-31-18-5-2-4-15-16(18)8-7-14-12-27(13-17(14)15)10-11-28-23(29)22-21(26-24(28)30)20-19(32-22)6-3-9-25-20/h2-6,9,14,17H,7-8,10-13H2,1H3,(H,26,30)/t14-,17+/m0/s1
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3.38E+3n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 1 receptor using [3H]-5-HT as radioligand


J Med Chem 40: 3141-3 (1997)


Article DOI: 10.1021/jm970364a
BindingDB Entry DOI: 10.7270/Q2R78DBB
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50060965
PNG
(2-[2-((3aR,9bR)-6-Methoxy-1,3,3a,4,5,9b-hexahydro-...)
Show SMILES COc1cccc2[C@@H]3CN(CCn4c(=O)[nH]c5c6ncccc6sc5c4=O)C[C@@H]3CCc12
Show InChI InChI=1S/C24H24N4O3S/c1-31-18-5-2-4-15-16(18)8-7-14-12-27(13-17(14)15)10-11-28-23(29)22-21(26-24(28)30)20-19(32-22)6-3-9-25-20/h2-6,9,14,17H,7-8,10-13H2,1H3,(H,26,30)/t14-,17+/m0/s1
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3.87E+3n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against adrenergic receptor subtype Beta-2 adrenergic receptor using [3H]-DHA as radioligand


J Med Chem 40: 3141-3 (1997)


Article DOI: 10.1021/jm970364a
BindingDB Entry DOI: 10.7270/Q2R78DBB
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (human))
BDBM50060965
PNG
(2-[2-((3aR,9bR)-6-Methoxy-1,3,3a,4,5,9b-hexahydro-...)
Show SMILES COc1cccc2[C@@H]3CN(CCn4c(=O)[nH]c5c6ncccc6sc5c4=O)C[C@@H]3CCc12
Show InChI InChI=1S/C24H24N4O3S/c1-31-18-5-2-4-15-16(18)8-7-14-12-27(13-17(14)15)10-11-28-23(29)22-21(26-24(28)30)20-19(32-22)6-3-9-25-20/h2-6,9,14,17H,7-8,10-13H2,1H3,(H,26,30)/t14-,17+/m0/s1
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1.06E+4n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against Beta-1 adrenergic receptor using [3H]-DHA as radioligand


J Med Chem 40: 3141-3 (1997)


Article DOI: 10.1021/jm970364a
BindingDB Entry DOI: 10.7270/Q2R78DBB
More data for this
Ligand-Target Pair
Alpha adrenergic receptor 1A and 1B


(Rattus norvegicus (rat))
BDBM50060965
PNG
(2-[2-((3aR,9bR)-6-Methoxy-1,3,3a,4,5,9b-hexahydro-...)
Show SMILES COc1cccc2[C@@H]3CN(CCn4c(=O)[nH]c5c6ncccc6sc5c4=O)C[C@@H]3CCc12
Show InChI InChI=1S/C24H24N4O3S/c1-31-18-5-2-4-15-16(18)8-7-14-12-27(13-17(14)15)10-11-28-23(29)22-21(26-24(28)30)20-19(32-22)6-3-9-25-20/h2-6,9,14,17H,7-8,10-13H2,1H3,(H,26,30)/t14-,17+/m0/s1
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n/an/an/a 13n/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro antagonism against Alpha-1B adrenergic receptor using phenylephrine (PE) challenge in rat spleen


J Med Chem 40: 3141-3 (1997)


Article DOI: 10.1021/jm970364a
BindingDB Entry DOI: 10.7270/Q2R78DBB
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Rattus norvegicus (Rat))
BDBM50060965
PNG
(2-[2-((3aR,9bR)-6-Methoxy-1,3,3a,4,5,9b-hexahydro-...)
Show SMILES COc1cccc2[C@@H]3CN(CCn4c(=O)[nH]c5c6ncccc6sc5c4=O)C[C@@H]3CCc12
Show InChI InChI=1S/C24H24N4O3S/c1-31-18-5-2-4-15-16(18)8-7-14-12-27(13-17(14)15)10-11-28-23(29)22-21(26-24(28)30)20-19(32-22)6-3-9-25-20/h2-6,9,14,17H,7-8,10-13H2,1H3,(H,26,30)/t14-,17+/m0/s1
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n/an/an/a 1.20n/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro antagonism against Alpha-1A adrenergic receptor using phenylephrine (PE) challenge in rat vas deferens


J Med Chem 40: 3141-3 (1997)


Article DOI: 10.1021/jm970364a
BindingDB Entry DOI: 10.7270/Q2R78DBB
More data for this
Ligand-Target Pair
Alpha-1D adrenergic receptor


(Rattus norvegicus (Rat))
BDBM50033111
PNG
(1-(4-Amino-6,7-dimethoxy-2-quinazolinyl)-4-((tetra...)
Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)C1CCCO1
Show InChI InChI=1S/C19H25N5O4/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/h10-11,14H,3-9H2,1-2H3,(H2,20,21,22)
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n/an/an/a 2.20n/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro antagonism against Alpha-1D adrenergic receptor using phenylephrine (PE) challenge in rat aorta


J Med Chem 40: 3141-3 (1997)


Article DOI: 10.1021/jm970364a
BindingDB Entry DOI: 10.7270/Q2R78DBB
More data for this
Ligand-Target Pair
Alpha-1D 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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n/an/an/a 0.0251n/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro antagonism against Alpha-1D adrenergic receptor using phenylephrine (PE) challenge in rat aorta


J Med Chem 40: 3141-3 (1997)


Article DOI: 10.1021/jm970364a
BindingDB Entry DOI: 10.7270/Q2R78DBB
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50060965
PNG
(2-[2-((3aR,9bR)-6-Methoxy-1,3,3a,4,5,9b-hexahydro-...)
Show SMILES COc1cccc2[C@@H]3CN(CCn4c(=O)[nH]c5c6ncccc6sc5c4=O)C[C@@H]3CCc12
Show InChI InChI=1S/C24H24N4O3S/c1-31-18-5-2-4-15-16(18)8-7-14-12-27(13-17(14)15)10-11-28-23(29)22-21(26-24(28)30)20-19(32-22)6-3-9-25-20/h2-6,9,14,17H,7-8,10-13H2,1H3,(H,26,30)/t14-,17+/m0/s1
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n/an/an/a 1n/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro antagonism against Alpha-1A adrenergic receptor using phenylephrine (PE) challenge in dog prostate


J Med Chem 40: 3141-3 (1997)


Article DOI: 10.1021/jm970364a
BindingDB Entry DOI: 10.7270/Q2R78DBB
More data for this
Ligand-Target Pair
Alpha adrenergic receptor 1A and 1B


(Rattus norvegicus (rat))
BDBM50033111
PNG
(1-(4-Amino-6,7-dimethoxy-2-quinazolinyl)-4-((tetra...)
Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)C1CCCO1
Show InChI InChI=1S/C19H25N5O4/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/h10-11,14H,3-9H2,1-2H3,(H2,20,21,22)
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n/an/an/a 2.5n/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro antagonism against Alpha-1B adrenergic receptor using phenylephrine (PE) challenge in rat spleen


J Med Chem 40: 3141-3 (1997)


Article DOI: 10.1021/jm970364a
BindingDB Entry DOI: 10.7270/Q2R78DBB
More data for this
Ligand-Target Pair
Alpha-1D adrenergic receptor


(Rattus norvegicus (Rat))
BDBM50060965
PNG
(2-[2-((3aR,9bR)-6-Methoxy-1,3,3a,4,5,9b-hexahydro-...)
Show SMILES COc1cccc2[C@@H]3CN(CCn4c(=O)[nH]c5c6ncccc6sc5c4=O)C[C@@H]3CCc12
Show InChI InChI=1S/C24H24N4O3S/c1-31-18-5-2-4-15-16(18)8-7-14-12-27(13-17(14)15)10-11-28-23(29)22-21(26-24(28)30)20-19(32-22)6-3-9-25-20/h2-6,9,14,17H,7-8,10-13H2,1H3,(H,26,30)/t14-,17+/m0/s1
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n/an/an/a 0.776n/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro antagonism against Alpha-1D adrenergic receptor using phenylephrine (PE) challenge in rat aorta


J Med Chem 40: 3141-3 (1997)


Article DOI: 10.1021/jm970364a
BindingDB Entry DOI: 10.7270/Q2R78DBB
More data for this
Ligand-Target Pair
Alpha adrenergic receptor 1A and 1B


(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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n/an/an/a 0.204n/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro antagonism against Alpha-1B adrenergic receptor using phenylephrine (PE) challenge in rat spleen


J Med Chem 40: 3141-3 (1997)


Article DOI: 10.1021/jm970364a
BindingDB Entry DOI: 10.7270/Q2R78DBB
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Rattus norvegicus (Rat))
BDBM50033111
PNG
(1-(4-Amino-6,7-dimethoxy-2-quinazolinyl)-4-((tetra...)
Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)C1CCCO1
Show InChI InChI=1S/C19H25N5O4/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/h10-11,14H,3-9H2,1-2H3,(H2,20,21,22)
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n/an/an/a 9.10n/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro antagonism against Alpha-1A adrenergic receptor using phenylephrine (PE) challenge in rat vas deferens


J Med Chem 40: 3141-3 (1997)


Article DOI: 10.1021/jm970364a
BindingDB Entry DOI: 10.7270/Q2R78DBB
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50033111
PNG
(1-(4-Amino-6,7-dimethoxy-2-quinazolinyl)-4-((tetra...)
Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)C1CCCO1
Show InChI InChI=1S/C19H25N5O4/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/h10-11,14H,3-9H2,1-2H3,(H2,20,21,22)
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n/an/an/a 36n/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro antagonism against Alpha-1A adrenergic receptor using phenylephrine (PE) challenge in dog prostate


J Med Chem 40: 3141-3 (1997)


Article DOI: 10.1021/jm970364a
BindingDB Entry DOI: 10.7270/Q2R78DBB
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
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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n/an/an/a 0.288n/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro antagonism against Alpha-1A adrenergic receptor using phenylephrine (PE) challenge in dog prostate


J Med Chem 40: 3141-3 (1997)


Article DOI: 10.1021/jm970364a
BindingDB Entry DOI: 10.7270/Q2R78DBB
More data for this
Ligand-Target Pair
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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n/an/an/a 0.339n/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro antagonism against Alpha-1A adrenergic receptor using phenylephrine (PE) challenge in rat vas deferens


J Med Chem 40: 3141-3 (1997)


Article DOI: 10.1021/jm970364a
BindingDB Entry DOI: 10.7270/Q2R78DBB
More data for this
Ligand-Target Pair