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Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with Target = 'Adrenergic receptor beta' and Ligand = 'BDBM50422862'   
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
Adrenergic receptor beta


(Rattus norvegicus (Rat))
BDBM50422862
PNG
(125I-CYP | CHEMBL210309)
Show SMILES CC(C)(C)NCC(O)COc1cccc2[nH]c(C#N)c(I)c12
Show InChI InChI=1S/C16H20IN3O2/c1-16(2,3)19-8-10(21)9-22-13-6-4-5-11-14(13)15(17)12(7-18)20-11/h4-6,10,19-21H,8-9H2,1-3H3
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PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/an/a 0.316n/an/an/an/an/a



The University of Melbourne

Curated by ChEMBL


Assay Description
Antagonist activity at rat beta-1 adrenergic receptor Y356A mutant expressed in CHO cells


J Med Chem 49: 3467-77 (2006)


Article DOI: 10.1021/jm050624l
BindingDB Entry DOI: 10.7270/Q2NC62H4
More data for this
Ligand-Target Pair
Adrenergic receptor beta


(Rattus norvegicus (Rat))
BDBM50422862
PNG
(125I-CYP | CHEMBL210309)
Show SMILES CC(C)(C)NCC(O)COc1cccc2[nH]c(C#N)c(I)c12
Show InChI InChI=1S/C16H20IN3O2/c1-16(2,3)19-8-10(21)9-22-13-6-4-5-11-14(13)15(17)12(7-18)20-11/h4-6,10,19-21H,8-9H2,1-3H3
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UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/an/a 0.0631n/an/an/an/an/a



The University of Melbourne

Curated by ChEMBL


Assay Description
Antagonist activity at rat beta-1 adrenergic receptor S190A mutant expressed in CHO cells


J Med Chem 49: 3467-77 (2006)


Article DOI: 10.1021/jm050624l
BindingDB Entry DOI: 10.7270/Q2NC62H4
More data for this
Ligand-Target Pair
Adrenergic receptor beta


(Rattus norvegicus (Rat))
BDBM50422862
PNG
(125I-CYP | CHEMBL210309)
Show SMILES CC(C)(C)NCC(O)COc1cccc2[nH]c(C#N)c(I)c12
Show InChI InChI=1S/C16H20IN3O2/c1-16(2,3)19-8-10(21)9-22-13-6-4-5-11-14(13)15(17)12(7-18)20-11/h4-6,10,19-21H,8-9H2,1-3H3
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UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/an/a 0.0631n/an/an/an/an/a



The University of Melbourne

Curated by ChEMBL


Assay Description
Antagonist activity at rat beta-1 adrenergic receptor W134A mutant expressed in CHO cells


J Med Chem 49: 3467-77 (2006)


Article DOI: 10.1021/jm050624l
BindingDB Entry DOI: 10.7270/Q2NC62H4
More data for this
Ligand-Target Pair
Adrenergic receptor beta


(Rattus norvegicus (Rat))
BDBM50422862
PNG
(125I-CYP | CHEMBL210309)
Show SMILES CC(C)(C)NCC(O)COc1cccc2[nH]c(C#N)c(I)c12
Show InChI InChI=1S/C16H20IN3O2/c1-16(2,3)19-8-10(21)9-22-13-6-4-5-11-14(13)15(17)12(7-18)20-11/h4-6,10,19-21H,8-9H2,1-3H3
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UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/an/a 0.0794n/an/an/an/an/a



The University of Melbourne

Curated by ChEMBL


Assay Description
Antagonist activity at rat beta-1 adrenergic receptor Y356F mutant expressed in CHO cells


J Med Chem 49: 3467-77 (2006)


Article DOI: 10.1021/jm050624l
BindingDB Entry DOI: 10.7270/Q2NC62H4
More data for this
Ligand-Target Pair
Adrenergic receptor beta


(Rattus norvegicus (Rat))
BDBM50422862
PNG
(125I-CYP | CHEMBL210309)
Show SMILES CC(C)(C)NCC(O)COc1cccc2[nH]c(C#N)c(I)c12
Show InChI InChI=1S/C16H20IN3O2/c1-16(2,3)19-8-10(21)9-22-13-6-4-5-11-14(13)15(17)12(7-18)20-11/h4-6,10,19-21H,8-9H2,1-3H3
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
Purchase

CHEMBL
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/an/a 0.0631n/an/an/an/an/a



The University of Melbourne

Curated by ChEMBL


Assay Description
Antagonist activity at rat wild type beta-1 adrenergic receptor expressed in CHO cells


J Med Chem 49: 3467-77 (2006)


Article DOI: 10.1021/jm050624l
BindingDB Entry DOI: 10.7270/Q2NC62H4
More data for this
Ligand-Target Pair