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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 540.7
BDBM50106977

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 2 hits in this display   
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-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50106977
PNG
(4-(4-{2-[(S)-2-Hydroxy-3-(4-hydroxy-phenoxy)-propy...)
Show SMILES CCCCCCCCNC(=O)N1CCC(CC1)Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1
Show InChI InChI=1S/C31H48N4O4/c1-2-3-4-5-6-7-19-33-31(38)35-21-17-27(18-22-35)34-26-10-8-25(9-11-26)16-20-32-23-29(37)24-39-30-14-12-28(36)13-15-30/h8-15,27,29,32,34,36-37H,2-7,16-24H2,1H3,(H,33,38)/t29-/m0/s1
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PC cid
PC sid
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Similars

PubMed
n/an/an/an/a 8n/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
In vitro agonistic activity assessed by measurement of cAMP accumulation level in CHO cells expressing human beta3-AR receptor


Bioorg Med Chem Lett 11: 3123-7 (2001)


BindingDB Entry DOI: 10.7270/Q26D5S92
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))
BDBM50106977
PNG
(4-(4-{2-[(S)-2-Hydroxy-3-(4-hydroxy-phenoxy)-propy...)
Show SMILES CCCCCCCCNC(=O)N1CCC(CC1)Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1
Show InChI InChI=1S/C31H48N4O4/c1-2-3-4-5-6-7-19-33-31(38)35-21-17-27(18-22-35)34-26-10-8-25(9-11-26)16-20-32-23-29(37)24-39-30-14-12-28(36)13-15-30/h8-15,27,29,32,34,36-37H,2-7,16-24H2,1H3,(H,33,38)/t29-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

PubMed
n/an/an/an/a 610n/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
In vitro agonistic activity of the compound assessed by measurement of cAMP accumulation level in CHO cells expressing human beta1-AR receptor


Bioorg Med Chem Lett 11: 3123-7 (2001)


BindingDB Entry DOI: 10.7270/Q26D5S92
More data for this
Ligand-Target Pair