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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 444.5
BDBM50240534

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
Muscarinic acetylcholine receptor M4


(Homo sapiens (Human))
BDBM50240534
PNG
(CHEMBL4063633)
Show SMILES COc1ccc(Oc2cc(ncn2)N2CCC(CC2)C(=O)N2CCc3ccccc3C2)cc1
Show InChI InChI=1S/C26H28N4O3/c1-32-22-6-8-23(9-7-22)33-25-16-24(27-18-28-25)29-13-11-20(12-14-29)26(31)30-15-10-19-4-2-3-5-21(19)17-30/h2-9,16,18,20H,10-15,17H2,1H3
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 460n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human M4 receptor expressed in CHO cells co-expressing Gqi5 by calcium mobilization assay


Bioorg Med Chem Lett 27: 2479-2483 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.009
BindingDB Entry DOI: 10.7270/Q2VT1V7H
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M4


(Homo sapiens (Human))
BDBM50240534
PNG
(CHEMBL4063633)
Show SMILES COc1ccc(Oc2cc(ncn2)N2CCC(CC2)C(=O)N2CCc3ccccc3C2)cc1
Show InChI InChI=1S/C26H28N4O3/c1-32-22-6-8-23(9-7-22)33-25-16-24(27-18-28-25)29-13-11-20(12-14-29)26(31)30-15-10-19-4-2-3-5-21(19)17-30/h2-9,16,18,20H,10-15,17H2,1H3
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 501n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human M4 receptor expressed in CHO cells co-expressing Gqi5 by calcium mobilization assay


Bioorg Med Chem Lett 27: 2479-2483 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.009
BindingDB Entry DOI: 10.7270/Q2VT1V7H
More data for this
Ligand-Target Pair