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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 434.5
BDBM50521777

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 M2


(Homo sapiens (Human))
BDBM50521777
PNG
(CHEMBL4558206)
Show SMILES Cc1nc2cc(C)c3c(N)c(sc3n2n1)C(=O)NC1CN(C1)c1cnc(nc1)C1CC1
Show InChI InChI=1S/C21H22N8OS/c1-10-5-15-25-11(2)27-29(15)21-16(10)17(22)18(31-21)20(30)26-13-8-28(9-13)14-6-23-19(24-7-14)12-3-4-12/h5-7,12-13H,3-4,8-9,22H2,1-2H3,(H,26,30)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 600n/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Positive allosteric modulation of human M2 AchR


Bioorg Med Chem Lett 29: 2224-2228 (2019)


Article DOI: 10.1016/j.bmcl.2019.06.032
BindingDB Entry DOI: 10.7270/Q2X351VJ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M4


(Homo sapiens (Human))
BDBM50521777
PNG
(CHEMBL4558206)
Show SMILES Cc1nc2cc(C)c3c(N)c(sc3n2n1)C(=O)NC1CN(C1)c1cnc(nc1)C1CC1
Show InChI InChI=1S/C21H22N8OS/c1-10-5-15-25-11(2)27-29(15)21-16(10)17(22)18(31-21)20(30)26-13-8-28(9-13)14-6-23-19(24-7-14)12-3-4-12/h5-7,12-13H,3-4,8-9,22H2,1-2H3,(H,26,30)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 120n/an/an/an/a



Vanderbilt University

Curated by ChEMBL


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


Bioorg Med Chem Lett 29: 2224-2228 (2019)


Article DOI: 10.1016/j.bmcl.2019.06.032
BindingDB Entry DOI: 10.7270/Q2X351VJ
More data for this
Ligand-Target Pair