new BindingDB logo
myBDB logout

BDBM50027185 CHEMBL183921

SMILES: CC(COc1ccc2OCC(=O)Nc2c1)NCC(O)COc1cccc2[nH]ccc12

InChI Key: InChIKey=WRLALEDDWSKGGQ-UHFFFAOYNA-N

Data: 3 KI

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 3 hits for monomerid = 50027185   
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))
BDBM50027185
PNG
(CHEMBL183921)
Show SMILES CC(COc1ccc2OCC(=O)Nc2c1)NCC(O)COc1cccc2[nH]ccc12
Show InChI InChI=1/C22H25N3O5/c1-14(11-28-16-5-6-21-19(9-16)25-22(27)13-30-21)24-10-15(26)12-29-20-4-2-3-18-17(20)7-8-23-18/h2-9,14-15,23-24,26H,10-13H2,1H3,(H,25,27)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.630n/an/an/an/an/an/an/an/a



Organon Laboratories

Curated by ChEMBL


Assay Description
Negative logarithm causing 50% receptor occupancy against beta-2 adrenergic receptor


J Med Chem 48: 6523-43 (2005)


Article DOI: 10.1021/jm058225d
BindingDB Entry DOI: 10.7270/Q2SF2WZ9
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50027185
PNG
(CHEMBL183921)
Show SMILES CC(COc1ccc2OCC(=O)Nc2c1)NCC(O)COc1cccc2[nH]ccc12
Show InChI InChI=1/C22H25N3O5/c1-14(11-28-16-5-6-21-19(9-16)25-22(27)13-30-21)24-10-15(26)12-29-20-4-2-3-18-17(20)7-8-23-18/h2-9,14-15,23-24,26H,10-13H2,1H3,(H,25,27)
UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.790n/an/an/an/an/an/an/an/a



Organon Laboratories

Curated by ChEMBL


Assay Description
Negative logarithm causing 50% receptor occupancy against 5-hydroxytryptamine 1A receptor


J Med Chem 48: 6523-43 (2005)


Article DOI: 10.1021/jm058225d
BindingDB Entry DOI: 10.7270/Q2SF2WZ9
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50027185
PNG
(CHEMBL183921)
Show SMILES CC(COc1ccc2OCC(=O)Nc2c1)NCC(O)COc1cccc2[nH]ccc12
Show InChI InChI=1/C22H25N3O5/c1-14(11-28-16-5-6-21-19(9-16)25-22(27)13-30-21)24-10-15(26)12-29-20-4-2-3-18-17(20)7-8-23-18/h2-9,14-15,23-24,26H,10-13H2,1H3,(H,25,27)
PDB

KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
50n/an/an/an/an/an/an/an/a



Organon Laboratories

Curated by ChEMBL


Assay Description
Negative logarithm causing 50% receptor occupancy against serotonin transporter


J Med Chem 48: 6523-43 (2005)


Article DOI: 10.1021/jm058225d
BindingDB Entry DOI: 10.7270/Q2SF2WZ9
More data for this
Ligand-Target Pair