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Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with Target = 'Alpha-1A adrenergic receptor' and Ligand = 'BDBM50081818'   
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))
BDBM50081818
PNG
(2-(2-Amino-ethoxymethyl)-6-ethyl-4-(4-nitro-phenyl...)
Show SMILES CCC1=NC(COCCN)=C(C(C1C(N)=O)c1ccc(cc1)[N+]([O-])=O)C(=O)NCCCN1CCC(CC1)(c1ccccc1)c1ccccc1 |c:9,t:2|
Show InChI InChI=1S/C38H46N6O5/c1-2-31-34(36(40)45)33(27-14-16-30(17-15-27)44(47)48)35(32(42-31)26-49-25-20-39)37(46)41-21-9-22-43-23-18-38(19-24-43,28-10-5-3-6-11-28)29-12-7-4-8-13-29/h3-8,10-17,33-34H,2,9,18-26,39H2,1H3,(H2,40,45)(H,41,46)
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0.400n/an/an/an/an/an/an/an/a



Synaptic Pharmaceutical Corporation

Curated by ChEMBL


Assay Description
Binding affinity against human Alpha-2b adrenergic receptor


Bioorg Med Chem Lett 9: 2843-8 (1999)


BindingDB Entry DOI: 10.7270/Q2NK3FJ2
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50081818
PNG
(2-(2-Amino-ethoxymethyl)-6-ethyl-4-(4-nitro-phenyl...)
Show SMILES CCC1=NC(COCCN)=C(C(C1C(N)=O)c1ccc(cc1)[N+]([O-])=O)C(=O)NCCCN1CCC(CC1)(c1ccccc1)c1ccccc1 |c:9,t:2|
Show InChI InChI=1S/C38H46N6O5/c1-2-31-34(36(40)45)33(27-14-16-30(17-15-27)44(47)48)35(32(42-31)26-49-25-20-39)37(46)41-21-9-22-43-23-18-38(19-24-43,28-10-5-3-6-11-28)29-12-7-4-8-13-29/h3-8,10-17,33-34H,2,9,18-26,39H2,1H3,(H2,40,45)(H,41,46)
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0.5n/an/an/an/an/an/an/an/a



Synaptic Pharmaceutical Corporation

Curated by ChEMBL


Assay Description
Binding affinity against human Alpha-2B adrenergic receptor


Bioorg Med Chem Lett 9: 2843-8 (1999)


BindingDB Entry DOI: 10.7270/Q2NK3FJ2
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50081818
PNG
(2-(2-Amino-ethoxymethyl)-6-ethyl-4-(4-nitro-phenyl...)
Show SMILES CCC1=NC(COCCN)=C(C(C1C(N)=O)c1ccc(cc1)[N+]([O-])=O)C(=O)NCCCN1CCC(CC1)(c1ccccc1)c1ccccc1 |c:9,t:2|
Show InChI InChI=1S/C38H46N6O5/c1-2-31-34(36(40)45)33(27-14-16-30(17-15-27)44(47)48)35(32(42-31)26-49-25-20-39)37(46)41-21-9-22-43-23-18-38(19-24-43,28-10-5-3-6-11-28)29-12-7-4-8-13-29/h3-8,10-17,33-34H,2,9,18-26,39H2,1H3,(H2,40,45)(H,41,46)
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0.5n/an/an/an/an/an/an/an/a



Synaptic Pharmaceutical Corporation

Curated by ChEMBL


Assay Description
Binding affinity against human Alpha-2b adrenergic receptor


Bioorg Med Chem Lett 9: 2843-8 (1999)


BindingDB Entry DOI: 10.7270/Q2NK3FJ2
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50081818
PNG
(2-(2-Amino-ethoxymethyl)-6-ethyl-4-(4-nitro-phenyl...)
Show SMILES CCC1=NC(COCCN)=C(C(C1C(N)=O)c1ccc(cc1)[N+]([O-])=O)C(=O)NCCCN1CCC(CC1)(c1ccccc1)c1ccccc1 |c:9,t:2|
Show InChI InChI=1S/C38H46N6O5/c1-2-31-34(36(40)45)33(27-14-16-30(17-15-27)44(47)48)35(32(42-31)26-49-25-20-39)37(46)41-21-9-22-43-23-18-38(19-24-43,28-10-5-3-6-11-28)29-12-7-4-8-13-29/h3-8,10-17,33-34H,2,9,18-26,39H2,1H3,(H2,40,45)(H,41,46)
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5.90n/an/an/an/an/an/an/an/a



Synaptic Pharmaceutical Corporation

Curated by ChEMBL


Assay Description
Binding affinity against human Alpha-1d adrenergic receptor


Bioorg Med Chem Lett 9: 2843-8 (1999)


BindingDB Entry DOI: 10.7270/Q2NK3FJ2
More data for this
Ligand-Target Pair