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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Beta-2 adrenergic receptor' and Ligand = 'BDBM50343161'   
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
Beta-2 adrenergic receptor


(Homo sapiens (Human))
BDBM50343161
PNG
(5-((R)-2-(4-(4-(3-((R)-3-(diisopropylamino)-1-phen...)
Show SMILES CC(C)N(CC[C@H](c1ccccc1)c1cc(CCCCOc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)ccc1O)C(C)C |r|
Show InChI InChI=1S/C44H55N3O5/c1-30(2)47(31(3)4)26-24-36(34-11-6-5-7-12-34)39-28-33(15-20-40(39)48)10-8-9-27-52-35-16-13-32(14-17-35)23-25-45-29-42(50)37-18-21-41(49)44-38(37)19-22-43(51)46-44/h5-7,11-22,28,30-31,36,42,45,48-50H,8-10,23-27,29H2,1-4H3,(H,46,51)/t36-,42+/m1/s1
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n/an/an/an/a 2.40n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human beta2 adrenergic receptor expressed in CHO cells assessed as stimulation of intracellular cAMP production after 30 mins of ...


Bioorg Med Chem Lett 21: 2759-63 (2011)


Article DOI: 10.1016/j.bmcl.2010.10.132
BindingDB Entry DOI: 10.7270/Q2G73F1B
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(GUINEA PIG)
BDBM50343161
PNG
(5-((R)-2-(4-(4-(3-((R)-3-(diisopropylamino)-1-phen...)
Show SMILES CC(C)N(CC[C@H](c1ccccc1)c1cc(CCCCOc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)ccc1O)C(C)C |r|
Show InChI InChI=1S/C44H55N3O5/c1-30(2)47(31(3)4)26-24-36(34-11-6-5-7-12-34)39-28-33(15-20-40(39)48)10-8-9-27-52-35-16-13-32(14-17-35)23-25-45-29-42(50)37-18-21-41(49)44-38(37)19-22-43(51)46-44/h5-7,11-22,28,30-31,36,42,45,48-50H,8-10,23-27,29H2,1-4H3,(H,46,51)/t36-,42+/m1/s1
PDB
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UniProtKB/SwissProt

B.MOAD
GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
n/an/an/an/a 4n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Agonist activity at adrenergic beta2 receptor in guinea pig trachea assessed as bronchorelaxation activity against histamine-induced contraction


Bioorg Med Chem Lett 21: 2759-63 (2011)


Article DOI: 10.1016/j.bmcl.2010.10.132
BindingDB Entry DOI: 10.7270/Q2G73F1B
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))
BDBM50343161
PNG
(5-((R)-2-(4-(4-(3-((R)-3-(diisopropylamino)-1-phen...)
Show SMILES CC(C)N(CC[C@H](c1ccccc1)c1cc(CCCCOc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)ccc1O)C(C)C |r|
Show InChI InChI=1S/C44H55N3O5/c1-30(2)47(31(3)4)26-24-36(34-11-6-5-7-12-34)39-28-33(15-20-40(39)48)10-8-9-27-52-35-16-13-32(14-17-35)23-25-45-29-42(50)37-18-21-41(49)44-38(37)19-22-43(51)46-44/h5-7,11-22,28,30-31,36,42,45,48-50H,8-10,23-27,29H2,1-4H3,(H,46,51)/t36-,42+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/an/an/a 2.40n/an/an/an/a



Pfizer

Curated by ChEMBL


Assay Description
Agonist activity at human beta2 adrenoceptor expressed in CHO cells assessed as stumulation of intracellular cAMP production


Bioorg Med Chem Lett 25: 5121-6 (2015)


Article DOI: 10.1016/j.bmcl.2015.10.008
BindingDB Entry DOI: 10.7270/Q2JQ12V7
More data for this
Ligand-Target Pair