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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
BDBM50261460

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))
BDBM50261460
PNG
(CHEMBL4084404)
Show SMILES COc1ccc2CN(CCc2c1)C(=O)C1CCN(CC1)c1c(cnc2ccc(F)cc12)C#N
Show InChI InChI=1S/C26H25FN4O2/c1-33-22-4-2-19-16-31(11-8-18(19)12-22)26(32)17-6-9-30(10-7-17)25-20(14-28)15-29-24-5-3-21(27)13-23(24)25/h2-5,12-13,15,17H,6-11,16H2,1H3
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PC cid
PC sid
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Similars

Article
PubMed
n/an/an/an/a 631n/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium m...


Bioorg Med Chem Lett 27: 4274-4279 (2017)


Article DOI: 10.1016/j.bmcl.2017.08.043
BindingDB Entry DOI: 10.7270/Q2KP84MJ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M4


(Homo sapiens (Human))
BDBM50261460
PNG
(CHEMBL4084404)
Show SMILES COc1ccc2CN(CCc2c1)C(=O)C1CCN(CC1)c1c(cnc2ccc(F)cc12)C#N
Show InChI InChI=1S/C26H25FN4O2/c1-33-22-4-2-19-16-31(11-8-18(19)12-22)26(32)17-6-9-30(10-7-17)25-20(14-28)15-29-24-5-3-21(27)13-23(24)25/h2-5,12-13,15,17H,6-11,16H2,1H3
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 648n/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium m...


Bioorg Med Chem Lett 27: 4274-4279 (2017)


Article DOI: 10.1016/j.bmcl.2017.08.043
BindingDB Entry DOI: 10.7270/Q2KP84MJ
More data for this
Ligand-Target Pair