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Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with Target = 'Alpha-2A/Alpha-2B/Alpha-2C adrenergic receptor' and Ligand = 'BDBM34572'   
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-2A/Alpha-2B/Alpha-2C adrenergic receptor


(Homo sapiens (Human))
BDBM34572
PNG
(BRIMONIDINE | CHEMBL844 | MLS000069370 | SMR000058...)
Show SMILES Brc1c(NC2=NCCN2)ccc2nccnc12 |t:4|
Show InChI InChI=1S/C11H10BrN5/c12-9-7(17-11-15-5-6-16-11)1-2-8-10(9)14-4-3-13-8/h1-4H,5-6H2,(H2,15,16,17)
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Article
PubMed
1.40n/an/an/an/an/an/an/an/a



University of Dublin

Curated by ChEMBL


Assay Description
Binding affinity to alpha2 adrenoceptor in human cortical membrane


J Med Chem 52: 601-9 (2009)


Article DOI: 10.1021/jm800838r
BindingDB Entry DOI: 10.7270/Q26M39MM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Alpha-2A/Alpha-2B/Alpha-2C adrenergic receptor


(Homo sapiens (Human))
BDBM34572
PNG
(BRIMONIDINE | CHEMBL844 | MLS000069370 | SMR000058...)
Show SMILES Brc1c(NC2=NCCN2)ccc2nccnc12 |t:4|
Show InChI InChI=1S/C11H10BrN5/c12-9-7(17-11-15-5-6-16-11)1-2-8-10(9)14-4-3-13-8/h1-4H,5-6H2,(H2,15,16,17)
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PDB
2.40n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity towards Alpha-2 adrenergic receptor of HT-29 cells


Citation and Details

BindingDB Entry DOI: 10.7270/Q2V1270C
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Alpha-2A/Alpha-2B/Alpha-2C adrenergic receptor


(Homo sapiens (Human))
BDBM34572
PNG
(BRIMONIDINE | CHEMBL844 | MLS000069370 | SMR000058...)
Show SMILES Brc1c(NC2=NCCN2)ccc2nccnc12 |t:4|
Show InChI InChI=1S/C11H10BrN5/c12-9-7(17-11-15-5-6-16-11)1-2-8-10(9)14-4-3-13-8/h1-4H,5-6H2,(H2,15,16,17)
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2.40n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity for Alpha-2 adrenergic receptor of CHO-C10 membrane preparation


Citation and Details

BindingDB Entry DOI: 10.7270/Q22J6F1V
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Alpha-2A/Alpha-2B/Alpha-2C adrenergic receptor


(Homo sapiens (Human))
BDBM34572
PNG
(BRIMONIDINE | CHEMBL844 | MLS000069370 | SMR000058...)
Show SMILES Brc1c(NC2=NCCN2)ccc2nccnc12 |t:4|
Show InChI InChI=1S/C11H10BrN5/c12-9-7(17-11-15-5-6-16-11)1-2-8-10(9)14-4-3-13-8/h1-4H,5-6H2,(H2,15,16,17)
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PubMed
n/an/a 3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]p-aminoclonidine (PAC) binding to alpha-2 adrenergic receptor of purified human platelet plasma membranes


J Med Chem 30: 1241-4 (1987)


BindingDB Entry DOI: 10.7270/Q2JM2CWR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Alpha-2A/Alpha-2B/Alpha-2C adrenergic receptor


(Homo sapiens (Human))
BDBM34572
PNG
(BRIMONIDINE | CHEMBL844 | MLS000069370 | SMR000058...)
Show SMILES Brc1c(NC2=NCCN2)ccc2nccnc12 |t:4|
Show InChI InChI=1S/C11H10BrN5/c12-9-7(17-11-15-5-6-16-11)1-2-8-10(9)14-4-3-13-8/h1-4H,5-6H2,(H2,15,16,17)
PDB

KEGG

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antibodypedia
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CHEMBL
DrugBank
MCE
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PC cid
PC sid
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PDB
Article
PubMed
n/an/an/an/a 1.14E+4n/an/an/an/a



University of Dublin

Curated by ChEMBL


Assay Description
Agonist activity at human brain adrenergic alpha2 receptor by [35S]GTPgammaS binding assay


J Med Chem 50: 4516-27 (2007)


Article DOI: 10.1021/jm070229q
BindingDB Entry DOI: 10.7270/Q2571FSN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Alpha-2A/Alpha-2B/Alpha-2C adrenergic receptor


(Homo sapiens (Human))
BDBM34572
PNG
(BRIMONIDINE | CHEMBL844 | MLS000069370 | SMR000058...)
Show SMILES Brc1c(NC2=NCCN2)ccc2nccnc12 |t:4|
Show InChI InChI=1S/C11H10BrN5/c12-9-7(17-11-15-5-6-16-11)1-2-8-10(9)14-4-3-13-8/h1-4H,5-6H2,(H2,15,16,17)
PDB

KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
MCE
KEGG
PC cid
PC sid
PDB
UniChem

Patents


Similars

DrugBank
PDB
Article
PubMed
n/an/an/an/a 1.14E+4n/an/an/an/a



University of Dublin

Curated by ChEMBL


Assay Description
Agonist activity at alpha2 adrenoceptor in human cortical membrane after 2 hrs by [35S]GTPgammaS binding assay


J Med Chem 52: 601-9 (2009)


Article DOI: 10.1021/jm800838r
BindingDB Entry DOI: 10.7270/Q26M39MM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)