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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 368.4
BDBM50518570

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

Found 4 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 M3


(Homo sapiens (Human))
BDBM50518570
PNG
(CHEMBL4462631)
Show SMILES Cc1ccc(COC(=O)N(C2CN3CCC2CC3)c2ccccc2)cc1F |TLB:9:10:13.14:16.17,(39.78,-53.75,;38.42,-54.48,;38.36,-56.02,;37,-56.74,;35.7,-55.91,;34.34,-56.63,;33.03,-55.81,;31.67,-56.54,;31.62,-58.07,;30.37,-55.72,;29.01,-56.44,;28.66,-57.87,;27.17,-57.37,;27.16,-55.34,;27.76,-54.07,;27.79,-55.99,;26.09,-56.45,;25.68,-57.88,;30.42,-54.18,;31.78,-53.46,;31.84,-51.93,;30.53,-51.11,;29.17,-51.84,;29.12,-53.37,;35.75,-54.38,;37.1,-53.66,;37.15,-52.12,)|
Show InChI InChI=1S/C22H25FN2O2/c1-16-7-8-17(13-20(16)23)15-27-22(26)25(19-5-3-2-4-6-19)21-14-24-11-9-18(21)10-12-24/h2-8,13,18,21H,9-12,14-15H2,1H3
PDB

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PC cid
PC sid
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20n/an/an/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from human M3 AChR expressed in CHO cell membranes after 1 to 2 hrs by liquid scintillation spectrometry method


Bioorg Med Chem Lett 29: 471-476 (2019)


Article DOI: 10.1016/j.bmcl.2018.12.022
BindingDB Entry DOI: 10.7270/Q2NP27SC
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M5


(Homo sapiens (Human))
BDBM50518570
PNG
(CHEMBL4462631)
Show SMILES Cc1ccc(COC(=O)N(C2CN3CCC2CC3)c2ccccc2)cc1F |TLB:9:10:13.14:16.17,(39.78,-53.75,;38.42,-54.48,;38.36,-56.02,;37,-56.74,;35.7,-55.91,;34.34,-56.63,;33.03,-55.81,;31.67,-56.54,;31.62,-58.07,;30.37,-55.72,;29.01,-56.44,;28.66,-57.87,;27.17,-57.37,;27.16,-55.34,;27.76,-54.07,;27.79,-55.99,;26.09,-56.45,;25.68,-57.88,;30.42,-54.18,;31.78,-53.46,;31.84,-51.93,;30.53,-51.11,;29.17,-51.84,;29.12,-53.37,;35.75,-54.38,;37.1,-53.66,;37.15,-52.12,)|
Show InChI InChI=1S/C22H25FN2O2/c1-16-7-8-17(13-20(16)23)15-27-22(26)25(19-5-3-2-4-6-19)21-14-24-11-9-18(21)10-12-24/h2-8,13,18,21H,9-12,14-15H2,1H3
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30n/an/an/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from human M5 AChR expressed in CHO cell membranes after 1 to 2 hrs by liquid scintillation spectrometry method


Bioorg Med Chem Lett 29: 471-476 (2019)


Article DOI: 10.1016/j.bmcl.2018.12.022
BindingDB Entry DOI: 10.7270/Q2NP27SC
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50518570
PNG
(CHEMBL4462631)
Show SMILES Cc1ccc(COC(=O)N(C2CN3CCC2CC3)c2ccccc2)cc1F |TLB:9:10:13.14:16.17,(39.78,-53.75,;38.42,-54.48,;38.36,-56.02,;37,-56.74,;35.7,-55.91,;34.34,-56.63,;33.03,-55.81,;31.67,-56.54,;31.62,-58.07,;30.37,-55.72,;29.01,-56.44,;28.66,-57.87,;27.17,-57.37,;27.16,-55.34,;27.76,-54.07,;27.79,-55.99,;26.09,-56.45,;25.68,-57.88,;30.42,-54.18,;31.78,-53.46,;31.84,-51.93,;30.53,-51.11,;29.17,-51.84,;29.12,-53.37,;35.75,-54.38,;37.1,-53.66,;37.15,-52.12,)|
Show InChI InChI=1S/C22H25FN2O2/c1-16-7-8-17(13-20(16)23)15-27-22(26)25(19-5-3-2-4-6-19)21-14-24-11-9-18(21)10-12-24/h2-8,13,18,21H,9-12,14-15H2,1H3
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
30n/an/an/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from human M2 AChR expressed in CHO cell membranes after 1 to 2 hrs by liquid scintillation spectrometry method


Bioorg Med Chem Lett 29: 471-476 (2019)


Article DOI: 10.1016/j.bmcl.2018.12.022
BindingDB Entry DOI: 10.7270/Q2NP27SC
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50518570
PNG
(CHEMBL4462631)
Show SMILES Cc1ccc(COC(=O)N(C2CN3CCC2CC3)c2ccccc2)cc1F |TLB:9:10:13.14:16.17,(39.78,-53.75,;38.42,-54.48,;38.36,-56.02,;37,-56.74,;35.7,-55.91,;34.34,-56.63,;33.03,-55.81,;31.67,-56.54,;31.62,-58.07,;30.37,-55.72,;29.01,-56.44,;28.66,-57.87,;27.17,-57.37,;27.16,-55.34,;27.76,-54.07,;27.79,-55.99,;26.09,-56.45,;25.68,-57.88,;30.42,-54.18,;31.78,-53.46,;31.84,-51.93,;30.53,-51.11,;29.17,-51.84,;29.12,-53.37,;35.75,-54.38,;37.1,-53.66,;37.15,-52.12,)|
Show InChI InChI=1S/C22H25FN2O2/c1-16-7-8-17(13-20(16)23)15-27-22(26)25(19-5-3-2-4-6-19)21-14-24-11-9-18(21)10-12-24/h2-8,13,18,21H,9-12,14-15H2,1H3
UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
40n/an/an/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from human M1 AChR expressed in CHO cell membranes after 1 to 2 hrs by liquid scintillation spectrometry method


Bioorg Med Chem Lett 29: 471-476 (2019)


Article DOI: 10.1016/j.bmcl.2018.12.022
BindingDB Entry DOI: 10.7270/Q2NP27SC
More data for this
Ligand-Target Pair