Compile Data Set for Download or QSAR
Found 22 Enz. Inhib. hit(s) with all data for entry = 50012426
TargetAlpha-1A adrenergic receptor(Rattus norvegicus (Rat))
Abbott Laboratories

Curated by ChEMBL
LigandPNGBDBM50118703(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)
Affinity DataKi:  12nMAssay Description:Binding affinity towards rat submaxillary gland Alpha-1 adrenergic receptor; value ranges from (0.009 - 0.015)More data for this Ligand-Target Pair
TargetAlpha-1A adrenergic receptor(Rattus norvegicus (Rat))
Abbott Laboratories

Curated by ChEMBL
LigandPNGBDBM50118705(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)
Affinity DataKi:  140nMAssay Description:Binding affinity towards rat submaxillary gland Alpha-1 adrenergic receptor ; value ranges from (0.12 - 0.15)More data for this Ligand-Target Pair
TargetAlpha-1D adrenergic receptor(Rattus norvegicus (Rat))
Abbott Laboratories

Curated by ChEMBL
LigandPNGBDBM50118705(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)
Affinity DataKi:  280nMAssay Description:Binding affinity towards rat cloned Alpha-1D adrenergic receptor ; value ranges from (0.24 -0.32)More data for this Ligand-Target Pair
TargetAlpha-1B adrenergic receptor(Homo sapiens (Human))
Abbott Laboratories

Curated by ChEMBL
LigandPNGBDBM50118705(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)
Affinity DataKi:  880nMAssay Description:Binding affinity towards hamster cloned Alpha-1B adrenergic receptor ; value ranges from (0.76 -1.0)More data for this Ligand-Target Pair
TargetAlpha-1D adrenergic receptor(Rattus norvegicus (Rat))
Abbott Laboratories

Curated by ChEMBL
LigandPNGBDBM50118703(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)
Affinity DataKi:  1.50E+3nMAssay Description:Binding affinity towards rat cloned Alpha-1D adrenergic receptor ;value ranges from (1.3 -1.6)More data for this Ligand-Target Pair
TargetAlpha-1D adrenergic receptor(Rattus norvegicus (Rat))
Abbott Laboratories

Curated by ChEMBL
LigandPNGBDBM50118702(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
Affinity DataKi:  1.70E+3nMAssay Description:Binding affinity towards rat cloned Alpha-1D adrenergic receptor; value ranges from (1.5 - 1.9)More data for this Ligand-Target Pair
TargetAlpha-1A adrenergic receptor(Rattus norvegicus (Rat))
Abbott Laboratories

Curated by ChEMBL
LigandPNGBDBM50118702(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
Affinity DataKi:  2.00E+3nMAssay Description:Binding affinity towards rat submaxillary gland Alpha-1 adrenergic receptor ;value ranges from (1.6 -2.5)More data for this Ligand-Target Pair
TargetAlpha-1B adrenergic receptor(Homo sapiens (Human))
Abbott Laboratories

Curated by ChEMBL
LigandPNGBDBM50118703(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)
Affinity DataKi:  2.90E+3nMAssay Description:Binding affinity towards hamster cloned Alpha-1B adrenergic receptor ; value ranges from (2.0 -4.4)More data for this Ligand-Target Pair
TargetAlpha-1B adrenergic receptor(Homo sapiens (Human))
Abbott Laboratories

Curated by ChEMBL
LigandPNGBDBM50118702(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
Affinity DataKi:  6.90E+3nMAssay Description:Binding affinity towards hamster cloned Alpha-1B adrenergic receptor ;value ranges from (6.2 -7.7)More data for this Ligand-Target Pair
TargetAlpha-1D adrenergic receptor(Rattus norvegicus (Rat))
Abbott Laboratories

Curated by ChEMBL
LigandPNGBDBM50022722((+)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
Affinity DataKi:  8.40E+3nMAssay Description:Binding affinity towards rat cloned Alpha-1D adrenergic receptor ;value ranges from (5.5 -13)More data for this Ligand-Target Pair
TargetAlpha-1B adrenergic receptor(Homo sapiens (Human))
Abbott Laboratories

Curated by ChEMBL
LigandPNGBDBM50022722((+)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
Affinity DataKi:  9.60E+3nMAssay Description:Binding affinity towards hamster cloned Alpha-1B adrenergic receptor mean;value ranges from( 6.4 -14)More data for this Ligand-Target Pair
TargetAlpha-1A adrenergic receptor(Rattus norvegicus (Rat))
Abbott Laboratories

Curated by ChEMBL
LigandPNGBDBM50022722((+)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
Affinity DataKi:  9.80E+3nMAssay Description:Binding affinity towards rat submaxillary gland Alpha-1 adrenergic receptor; value ranges from (6.2 - 15)More data for this Ligand-Target Pair
TargetAlpha-1B adrenergic receptor(Rattus norvegicus (rat))
Abbott Laboratories

Curated by ChEMBL
LigandPNGBDBM50118702(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
Affinity DataEC50:  8.50E+4nMAssay Description:Eeffective concentration of the compound was determined in vitro against rat spleen Alpha-1B adrenergic receptor indicates EC50 < 15% at a concentrat...More data for this Ligand-Target Pair
TargetAlpha-1A adrenergic receptor(Homo sapiens (Human))
Abbott Laboratories

Curated by ChEMBL
LigandPNGBDBM50118702(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
Affinity DataEC50:  7.10E+3nMAssay Description:Effective concentration of the compound was determined in vitro against rabbit urethra Alpha-1 adrenergic receptorMore data for this Ligand-Target Pair
TargetAlpha-1B adrenergic receptor(Rattus norvegicus (rat))
Abbott Laboratories

Curated by ChEMBL
LigandPNGBDBM50022722((+)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
Affinity DataEC50:  2.80E+5nMAssay Description:Eeffective concentration of the compound was determined in vitro against rat spleen Alpha-1B adrenergic receptor indicates EC50 < 15% at a concentrat...More data for this Ligand-Target Pair
TargetAlpha-1A adrenergic receptor(Homo sapiens (Human))
Abbott Laboratories

Curated by ChEMBL
LigandPNGBDBM50118705(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)
Affinity DataEC50:  600nMAssay Description:Effective concentration of the compound was determined in vitro against rabbit urethra Alpha-1A adrenergic receptorMore data for this Ligand-Target Pair
TargetAlpha-1A adrenergic receptor(Homo sapiens (Human))
Abbott Laboratories

Curated by ChEMBL
LigandPNGBDBM50118703(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)
Affinity DataEC50:  9.30nMAssay Description:Effective concentration of the compound was determined in vitro against rabbit urethra Alpha-1 adrenergic receptorMore data for this Ligand-Target Pair
TargetAlpha-1B adrenergic receptor(Rattus norvegicus (rat))
Abbott Laboratories

Curated by ChEMBL
LigandPNGBDBM50118703(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)
Affinity DataEC50:  320nMAssay Description:Eeffective concentration of the compound was determined in vitro against rat spleen Alpha-1B adrenergic receptor indicates EC50 < 15% at a concentrat...More data for this Ligand-Target Pair
TargetAlpha-1A adrenergic receptor(Homo sapiens (Human))
Abbott Laboratories

Curated by ChEMBL
LigandPNGBDBM50022722((+)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
Affinity DataEC50:  2.30E+5nMAssay Description:Effective concentration of the compound was determined in vitro against rabbit urethra Alpha-1 adrenergic receptorMore data for this Ligand-Target Pair
TargetAlpha-1D adrenergic receptor(Rattus norvegicus (Rat))
Abbott Laboratories

Curated by ChEMBL
LigandPNGBDBM50118703(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)
Affinity DataEC50:  2.60E+3nMAssay Description:Effective concentration of the compound was determined in vitro against rat aorta Alpha-1D adrenergic receptor;* indicates EC50 < 15% at a concentrat...More data for this Ligand-Target Pair
TargetAlpha-1D adrenergic receptor(Rattus norvegicus (Rat))
Abbott Laboratories

Curated by ChEMBL
LigandPNGBDBM50118702(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
Affinity DataEC50:  1.90E+3nMAssay Description:Effective concentration of the compound was determined in vitro against rat aorta Alpha-1D adrenergic receptor;* indicates EC50 < 15% at a concentrat...More data for this Ligand-Target Pair
TargetAlpha-1D adrenergic receptor(Rattus norvegicus (Rat))
Abbott Laboratories

Curated by ChEMBL
LigandPNGBDBM50022722((+)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
Affinity DataEC50:  5.80E+4nMAssay Description:Effective concentration of the compound was determined in vitro against rat aorta Alpha-1D adrenergic receptor;* indicates EC50 < 15% at a concentrat...More data for this Ligand-Target Pair