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BDBM50361247 ALBUTEROL::LEVOSALBUTAMOL::Levalbuterol::Levolin

SMILES: CC(C)(C)NC[C@H](O)c1ccc(O)c(CO)c1

InChI Key: InChIKey=NDAUXUAQIAJITI-LBPRGKRZSA-N

Data: 3 KI  3 EC50

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 6 hits for monomerid = 50361247   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50361247
PNG
(ALBUTEROL | LEVOSALBUTAMOL | Levalbuterol | Levoli...)
Show SMILES CC(C)(C)NC[C@H](O)c1ccc(O)c(CO)c1
Show InChI InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3/t12-/m0/s1
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Article
PubMed
3.80E+3n/an/an/an/an/an/an/an/a



Instituto Polit£cnico Nacional

Curated by ChEMBL


Assay Description
Displacement of [3H]-DHA from recombinant human beta2 adrenoceptor expressed in HEK293T cells in presence of 100 uM boric acid


Bioorg Med Chem 20: 933-41 (2012)

More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50361247
PNG
(ALBUTEROL | LEVOSALBUTAMOL | Levalbuterol | Levoli...)
Show SMILES CC(C)(C)NC[C@H](O)c1ccc(O)c(CO)c1
Show InChI InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3/t12-/m0/s1
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Article
PubMed
4.68E+3n/an/an/an/an/an/an/an/a



Instituto Polit£cnico Nacional

Curated by ChEMBL


Assay Description
Displacement of [3H]-DHA from recombinant human beta2 adrenoceptor expressed in HEK293T cells in presence of 100 uM phenylboronic acid


Bioorg Med Chem 20: 933-41 (2012)

More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50361247
PNG
(ALBUTEROL | LEVOSALBUTAMOL | Levalbuterol | Levoli...)
Show SMILES CC(C)(C)NC[C@H](O)c1ccc(O)c(CO)c1
Show InChI InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3/t12-/m0/s1
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Article
PubMed
5.62E+3n/an/an/an/an/an/an/an/a



Instituto Polit£cnico Nacional

Curated by ChEMBL


Assay Description
Displacement of [3H]-DHA from recombinant human beta2 adrenoceptor expressed in HEK293T cells


Bioorg Med Chem 20: 933-41 (2012)

More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50361247
PNG
(ALBUTEROL | LEVOSALBUTAMOL | Levalbuterol | Levoli...)
Show SMILES CC(C)(C)NC[C@H](O)c1ccc(O)c(CO)c1
Show InChI InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3/t12-/m0/s1
PDB
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Reactome pathway
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Article
PubMed
n/an/an/an/a 457n/an/an/an/a



Instituto Polit£cnico Nacional

Curated by ChEMBL


Assay Description
Agonist activity at recombinant human beta2 adrenoceptor expressed in HEK293T cells assessed as increase in IBMX-induced cAMP accumulation using [3H]...


Bioorg Med Chem 20: 933-41 (2012)

More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50361247
PNG
(ALBUTEROL | LEVOSALBUTAMOL | Levalbuterol | Levoli...)
Show SMILES CC(C)(C)NC[C@H](O)c1ccc(O)c(CO)c1
Show InChI InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3/t12-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

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KEGG
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PC sid
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Article
PubMed
n/an/an/an/a 275n/an/an/an/a



Instituto Polit£cnico Nacional

Curated by ChEMBL


Assay Description
Agonist activity at recombinant human beta2 adrenoceptor expressed in HEK293T cells assessed as increase in IBMX-induced cAMP accumulation using [3H]...


Bioorg Med Chem 20: 933-41 (2012)

More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50361247
PNG
(ALBUTEROL | LEVOSALBUTAMOL | Levalbuterol | Levoli...)
Show SMILES CC(C)(C)NC[C@H](O)c1ccc(O)c(CO)c1
Show InChI InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3/t12-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
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KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

Article
PubMed
n/an/an/an/a 145n/an/an/an/a



Instituto Polit£cnico Nacional

Curated by ChEMBL


Assay Description
Agonist activity at recombinant human beta2 adrenoceptor expressed in HEK293T cells assessed as increase in IBMX-induced cAMP accumulation using [3H]...


Bioorg Med Chem 20: 933-41 (2012)

More data for this
Ligand-Target Pair