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Compile Data Set for Download or QSAR

Found 22 hits Enz. Inhib. hit(s) with all data for entry = 50012426   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Alpha-1A adrenergic receptor


(Rattus norvegicus (Rat))
BDBM50118703
PNG
(CHEMBL109783 | N-[5-(4,5-Dihydro-1H-imidazol-2-yl)...)
Show SMILES CS(=O)(=O)Nc1c(O)ccc2C(CCCc12)C1=NCCN1
Show InChI InChI=1S/C14H19N3O3S/c1-21(19,20)17-13-10-3-2-4-11(14-15-7-8-16-14)9(10)5-6-12(13)18/h5-6,11,17-18H,2-4,7-8H2,1H3,(H,15,16)
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12n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards rat submaxillary gland Alpha-1 adrenergic receptor; value ranges from (0.009 - 0.015)


J Med Chem 45: 4395-7 (2002)


Article DOI: 10.1021/jm025550h
BindingDB Entry DOI: 10.7270/Q20001FV
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Rattus norvegicus (Rat))
BDBM50118705
PNG
(ABT-866 | CHEMBL326702 | Ethanesulfonic acid [3-(1...)
Show SMILES CCS(=O)(=O)Nc1cccc(Cc2cnc[nH]2)c1
Show InChI InChI=1S/C12H15N3O2S/c1-2-18(16,17)15-11-5-3-4-10(6-11)7-12-8-13-9-14-12/h3-6,8-9,15H,2,7H2,1H3,(H,13,14)
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140n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards rat submaxillary gland Alpha-1 adrenergic receptor ; value ranges from (0.12 - 0.15)


J Med Chem 45: 4395-7 (2002)


Article DOI: 10.1021/jm025550h
BindingDB Entry DOI: 10.7270/Q20001FV
More data for this
Ligand-Target Pair
Alpha-1D adrenergic receptor


(Rattus norvegicus (Rat))
BDBM50118705
PNG
(ABT-866 | CHEMBL326702 | Ethanesulfonic acid [3-(1...)
Show SMILES CCS(=O)(=O)Nc1cccc(Cc2cnc[nH]2)c1
Show InChI InChI=1S/C12H15N3O2S/c1-2-18(16,17)15-11-5-3-4-10(6-11)7-12-8-13-9-14-12/h3-6,8-9,15H,2,7H2,1H3,(H,13,14)
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280n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards rat cloned Alpha-1D adrenergic receptor ; value ranges from (0.24 -0.32)


J Med Chem 45: 4395-7 (2002)


Article DOI: 10.1021/jm025550h
BindingDB Entry DOI: 10.7270/Q20001FV
More data for this
Ligand-Target Pair
Adrenergic alpha1B


(Homo sapiens (Human))
BDBM50118705
PNG
(ABT-866 | CHEMBL326702 | Ethanesulfonic acid [3-(1...)
Show SMILES CCS(=O)(=O)Nc1cccc(Cc2cnc[nH]2)c1
Show InChI InChI=1S/C12H15N3O2S/c1-2-18(16,17)15-11-5-3-4-10(6-11)7-12-8-13-9-14-12/h3-6,8-9,15H,2,7H2,1H3,(H,13,14)
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880n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards hamster cloned Alpha-1B adrenergic receptor ; value ranges from (0.76 -1.0)


J Med Chem 45: 4395-7 (2002)


Article DOI: 10.1021/jm025550h
BindingDB Entry DOI: 10.7270/Q20001FV
More data for this
Ligand-Target Pair
Alpha-1D adrenergic receptor


(Rattus norvegicus (Rat))
BDBM50118703
PNG
(CHEMBL109783 | N-[5-(4,5-Dihydro-1H-imidazol-2-yl)...)
Show SMILES CS(=O)(=O)Nc1c(O)ccc2C(CCCc12)C1=NCCN1
Show InChI InChI=1S/C14H19N3O3S/c1-21(19,20)17-13-10-3-2-4-11(14-15-7-8-16-14)9(10)5-6-12(13)18/h5-6,11,17-18H,2-4,7-8H2,1H3,(H,15,16)
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1.50E+3n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards rat cloned Alpha-1D adrenergic receptor ;value ranges from (1.3 -1.6)


J Med Chem 45: 4395-7 (2002)


Article DOI: 10.1021/jm025550h
BindingDB Entry DOI: 10.7270/Q20001FV
More data for this
Ligand-Target Pair
Alpha-1D adrenergic receptor


(Rattus norvegicus (Rat))
BDBM50118702
PNG
(2-Amino-1-(2,5-dimethoxy-phenyl)-ethanol | CHEMBL1...)
Show SMILES COc1ccc(OC)c(c1)C(O)CN
Show InChI InChI=1S/C10H15NO3/c1-13-7-3-4-10(14-2)8(5-7)9(12)6-11/h3-5,9,12H,6,11H2,1-2H3
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1.70E+3n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards rat cloned Alpha-1D adrenergic receptor; value ranges from (1.5 - 1.9)


J Med Chem 45: 4395-7 (2002)


Article DOI: 10.1021/jm025550h
BindingDB Entry DOI: 10.7270/Q20001FV
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Rattus norvegicus (Rat))
BDBM50118702
PNG
(2-Amino-1-(2,5-dimethoxy-phenyl)-ethanol | CHEMBL1...)
Show SMILES COc1ccc(OC)c(c1)C(O)CN
Show InChI InChI=1S/C10H15NO3/c1-13-7-3-4-10(14-2)8(5-7)9(12)6-11/h3-5,9,12H,6,11H2,1-2H3
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2.00E+3n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards rat submaxillary gland Alpha-1 adrenergic receptor ;value ranges from (1.6 -2.5)


J Med Chem 45: 4395-7 (2002)


Article DOI: 10.1021/jm025550h
BindingDB Entry DOI: 10.7270/Q20001FV
More data for this
Ligand-Target Pair
Adrenergic alpha1B


(Homo sapiens (Human))
BDBM50118703
PNG
(CHEMBL109783 | N-[5-(4,5-Dihydro-1H-imidazol-2-yl)...)
Show SMILES CS(=O)(=O)Nc1c(O)ccc2C(CCCc12)C1=NCCN1
Show InChI InChI=1S/C14H19N3O3S/c1-21(19,20)17-13-10-3-2-4-11(14-15-7-8-16-14)9(10)5-6-12(13)18/h5-6,11,17-18H,2-4,7-8H2,1H3,(H,15,16)
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2.90E+3n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards hamster cloned Alpha-1B adrenergic receptor ; value ranges from (2.0 -4.4)


J Med Chem 45: 4395-7 (2002)


Article DOI: 10.1021/jm025550h
BindingDB Entry DOI: 10.7270/Q20001FV
More data for this
Ligand-Target Pair
Adrenergic alpha1B


(Homo sapiens (Human))
BDBM50118702
PNG
(2-Amino-1-(2,5-dimethoxy-phenyl)-ethanol | CHEMBL1...)
Show SMILES COc1ccc(OC)c(c1)C(O)CN
Show InChI InChI=1S/C10H15NO3/c1-13-7-3-4-10(14-2)8(5-7)9(12)6-11/h3-5,9,12H,6,11H2,1-2H3
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6.90E+3n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards hamster cloned Alpha-1B adrenergic receptor ;value ranges from (6.2 -7.7)


J Med Chem 45: 4395-7 (2002)


Article DOI: 10.1021/jm025550h
BindingDB Entry DOI: 10.7270/Q20001FV
More data for this
Ligand-Target Pair
Alpha-1D adrenergic receptor


(Rattus norvegicus (Rat))
BDBM50022722
PNG
((+)2-Amino-1-phenyl-propan-1-ol | (1R, 2R)-2-Amino...)
Show SMILES CC(N)C(O)c1ccccc1
Show InChI InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3
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8.40E+3n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards rat cloned Alpha-1D adrenergic receptor ;value ranges from (5.5 -13)


J Med Chem 45: 4395-7 (2002)


Article DOI: 10.1021/jm025550h
BindingDB Entry DOI: 10.7270/Q20001FV
More data for this
Ligand-Target Pair
Adrenergic alpha1B


(Homo sapiens (Human))
BDBM50022722
PNG
((+)2-Amino-1-phenyl-propan-1-ol | (1R, 2R)-2-Amino...)
Show SMILES CC(N)C(O)c1ccccc1
Show InChI InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3
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9.60E+3n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards hamster cloned Alpha-1B adrenergic receptor mean;value ranges from( 6.4 -14)


J Med Chem 45: 4395-7 (2002)


Article DOI: 10.1021/jm025550h
BindingDB Entry DOI: 10.7270/Q20001FV
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Rattus norvegicus (Rat))
BDBM50022722
PNG
((+)2-Amino-1-phenyl-propan-1-ol | (1R, 2R)-2-Amino...)
Show SMILES CC(N)C(O)c1ccccc1
Show InChI InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3
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9.80E+3n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards rat submaxillary gland Alpha-1 adrenergic receptor; value ranges from (6.2 - 15)


J Med Chem 45: 4395-7 (2002)


Article DOI: 10.1021/jm025550h
BindingDB Entry DOI: 10.7270/Q20001FV
More data for this
Ligand-Target Pair
Alpha adrenergic receptor 1A and 1B


(Rattus norvegicus (rat))
BDBM50118702
PNG
(2-Amino-1-(2,5-dimethoxy-phenyl)-ethanol | CHEMBL1...)
Show SMILES COc1ccc(OC)c(c1)C(O)CN
Show InChI InChI=1S/C10H15NO3/c1-13-7-3-4-10(14-2)8(5-7)9(12)6-11/h3-5,9,12H,6,11H2,1-2H3
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n/an/an/an/a 8.50E+4n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Eeffective concentration of the compound was determined in vitro against rat spleen Alpha-1B adrenergic receptor indicates EC50 < 15% at a concentrat...


J Med Chem 45: 4395-7 (2002)


Article DOI: 10.1021/jm025550h
BindingDB Entry DOI: 10.7270/Q20001FV
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50118702
PNG
(2-Amino-1-(2,5-dimethoxy-phenyl)-ethanol | CHEMBL1...)
Show SMILES COc1ccc(OC)c(c1)C(O)CN
Show InChI InChI=1S/C10H15NO3/c1-13-7-3-4-10(14-2)8(5-7)9(12)6-11/h3-5,9,12H,6,11H2,1-2H3
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n/an/an/an/a 7.10E+3n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Effective concentration of the compound was determined in vitro against rabbit urethra Alpha-1 adrenergic receptor


J Med Chem 45: 4395-7 (2002)


Article DOI: 10.1021/jm025550h
BindingDB Entry DOI: 10.7270/Q20001FV
More data for this
Ligand-Target Pair
Alpha adrenergic receptor 1A and 1B


(Rattus norvegicus (rat))
BDBM50022722
PNG
((+)2-Amino-1-phenyl-propan-1-ol | (1R, 2R)-2-Amino...)
Show SMILES CC(N)C(O)c1ccccc1
Show InChI InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3
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n/an/an/an/a 2.80E+5n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Eeffective concentration of the compound was determined in vitro against rat spleen Alpha-1B adrenergic receptor indicates EC50 < 15% at a concentrat...


J Med Chem 45: 4395-7 (2002)


Article DOI: 10.1021/jm025550h
BindingDB Entry DOI: 10.7270/Q20001FV
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50118705
PNG
(ABT-866 | CHEMBL326702 | Ethanesulfonic acid [3-(1...)
Show SMILES CCS(=O)(=O)Nc1cccc(Cc2cnc[nH]2)c1
Show InChI InChI=1S/C12H15N3O2S/c1-2-18(16,17)15-11-5-3-4-10(6-11)7-12-8-13-9-14-12/h3-6,8-9,15H,2,7H2,1H3,(H,13,14)
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n/an/an/an/a 600n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Effective concentration of the compound was determined in vitro against rabbit urethra Alpha-1A adrenergic receptor


J Med Chem 45: 4395-7 (2002)


Article DOI: 10.1021/jm025550h
BindingDB Entry DOI: 10.7270/Q20001FV
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50118703
PNG
(CHEMBL109783 | N-[5-(4,5-Dihydro-1H-imidazol-2-yl)...)
Show SMILES CS(=O)(=O)Nc1c(O)ccc2C(CCCc12)C1=NCCN1
Show InChI InChI=1S/C14H19N3O3S/c1-21(19,20)17-13-10-3-2-4-11(14-15-7-8-16-14)9(10)5-6-12(13)18/h5-6,11,17-18H,2-4,7-8H2,1H3,(H,15,16)
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n/an/an/an/a 9.30n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Effective concentration of the compound was determined in vitro against rabbit urethra Alpha-1 adrenergic receptor


J Med Chem 45: 4395-7 (2002)


Article DOI: 10.1021/jm025550h
BindingDB Entry DOI: 10.7270/Q20001FV
More data for this
Ligand-Target Pair
Alpha adrenergic receptor 1A and 1B


(Rattus norvegicus (rat))
BDBM50118703
PNG
(CHEMBL109783 | N-[5-(4,5-Dihydro-1H-imidazol-2-yl)...)
Show SMILES CS(=O)(=O)Nc1c(O)ccc2C(CCCc12)C1=NCCN1
Show InChI InChI=1S/C14H19N3O3S/c1-21(19,20)17-13-10-3-2-4-11(14-15-7-8-16-14)9(10)5-6-12(13)18/h5-6,11,17-18H,2-4,7-8H2,1H3,(H,15,16)
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n/an/an/an/a 320n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Eeffective concentration of the compound was determined in vitro against rat spleen Alpha-1B adrenergic receptor indicates EC50 < 15% at a concentrat...


J Med Chem 45: 4395-7 (2002)


Article DOI: 10.1021/jm025550h
BindingDB Entry DOI: 10.7270/Q20001FV
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50022722
PNG
((+)2-Amino-1-phenyl-propan-1-ol | (1R, 2R)-2-Amino...)
Show SMILES CC(N)C(O)c1ccccc1
Show InChI InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3
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n/an/an/an/a 2.30E+5n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Effective concentration of the compound was determined in vitro against rabbit urethra Alpha-1 adrenergic receptor


J Med Chem 45: 4395-7 (2002)


Article DOI: 10.1021/jm025550h
BindingDB Entry DOI: 10.7270/Q20001FV
More data for this
Ligand-Target Pair
Alpha-1D adrenergic receptor


(Rattus norvegicus (Rat))
BDBM50118703
PNG
(CHEMBL109783 | N-[5-(4,5-Dihydro-1H-imidazol-2-yl)...)
Show SMILES CS(=O)(=O)Nc1c(O)ccc2C(CCCc12)C1=NCCN1
Show InChI InChI=1S/C14H19N3O3S/c1-21(19,20)17-13-10-3-2-4-11(14-15-7-8-16-14)9(10)5-6-12(13)18/h5-6,11,17-18H,2-4,7-8H2,1H3,(H,15,16)
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n/an/an/an/a 2.60E+3n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Effective concentration of the compound was determined in vitro against rat aorta Alpha-1D adrenergic receptor;* indicates EC50 < 15% at a concentrat...


J Med Chem 45: 4395-7 (2002)


Article DOI: 10.1021/jm025550h
BindingDB Entry DOI: 10.7270/Q20001FV
More data for this
Ligand-Target Pair
Alpha-1D adrenergic receptor


(Rattus norvegicus (Rat))
BDBM50118702
PNG
(2-Amino-1-(2,5-dimethoxy-phenyl)-ethanol | CHEMBL1...)
Show SMILES COc1ccc(OC)c(c1)C(O)CN
Show InChI InChI=1S/C10H15NO3/c1-13-7-3-4-10(14-2)8(5-7)9(12)6-11/h3-5,9,12H,6,11H2,1-2H3
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n/an/an/an/a 1.90E+3n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Effective concentration of the compound was determined in vitro against rat aorta Alpha-1D adrenergic receptor;* indicates EC50 < 15% at a concentrat...


J Med Chem 45: 4395-7 (2002)


Article DOI: 10.1021/jm025550h
BindingDB Entry DOI: 10.7270/Q20001FV
More data for this
Ligand-Target Pair
Alpha-1D adrenergic receptor


(Rattus norvegicus (Rat))
BDBM50022722
PNG
((+)2-Amino-1-phenyl-propan-1-ol | (1R, 2R)-2-Amino...)
Show SMILES CC(N)C(O)c1ccccc1
Show InChI InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3
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n/an/an/an/a 5.80E+4n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Effective concentration of the compound was determined in vitro against rat aorta Alpha-1D adrenergic receptor;* indicates EC50 < 15% at a concentrat...


J Med Chem 45: 4395-7 (2002)


Article DOI: 10.1021/jm025550h
BindingDB Entry DOI: 10.7270/Q20001FV
More data for this
Ligand-Target Pair