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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 433.3
BDBM50518569

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))
BDBM50518569
PNG
(CHEMBL4435641)
Show SMILES Clc1ccc(CCCOC(=O)N(C2CN3CCC2CC3)c2ccccc2)cc1Cl |TLB:11:12:15.16:18.19,(58.17,-41.63,;56.81,-42.36,;56.76,-43.9,;55.4,-44.62,;54.09,-43.79,;52.73,-44.51,;51.43,-43.7,;50.07,-44.42,;48.76,-43.6,;47.4,-44.32,;47.35,-45.86,;46.1,-43.5,;44.74,-44.22,;44.39,-45.65,;42.9,-45.15,;42.89,-43.12,;43.49,-41.86,;43.52,-43.77,;41.82,-44.23,;41.42,-45.66,;46.15,-41.96,;47.52,-41.25,;47.57,-39.71,;46.27,-38.89,;44.9,-39.62,;44.85,-41.16,;54.14,-42.26,;55.5,-41.54,;55.55,-40,)|
Show InChI InChI=1S/C23H26Cl2N2O2/c24-20-9-8-17(15-21(20)25)5-4-14-29-23(28)27(19-6-2-1-3-7-19)22-16-26-12-10-18(22)11-13-26/h1-3,6-9,15,18,22H,4-5,10-14,16H2
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60n/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))
BDBM50518569
PNG
(CHEMBL4435641)
Show SMILES Clc1ccc(CCCOC(=O)N(C2CN3CCC2CC3)c2ccccc2)cc1Cl |TLB:11:12:15.16:18.19,(58.17,-41.63,;56.81,-42.36,;56.76,-43.9,;55.4,-44.62,;54.09,-43.79,;52.73,-44.51,;51.43,-43.7,;50.07,-44.42,;48.76,-43.6,;47.4,-44.32,;47.35,-45.86,;46.1,-43.5,;44.74,-44.22,;44.39,-45.65,;42.9,-45.15,;42.89,-43.12,;43.49,-41.86,;43.52,-43.77,;41.82,-44.23,;41.42,-45.66,;46.15,-41.96,;47.52,-41.25,;47.57,-39.71,;46.27,-38.89,;44.9,-39.62,;44.85,-41.16,;54.14,-42.26,;55.5,-41.54,;55.55,-40,)|
Show InChI InChI=1S/C23H26Cl2N2O2/c24-20-9-8-17(15-21(20)25)5-4-14-29-23(28)27(19-6-2-1-3-7-19)22-16-26-12-10-18(22)11-13-26/h1-3,6-9,15,18,22H,4-5,10-14,16H2
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130n/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 M1


(Homo sapiens (Human))
BDBM50518569
PNG
(CHEMBL4435641)
Show SMILES Clc1ccc(CCCOC(=O)N(C2CN3CCC2CC3)c2ccccc2)cc1Cl |TLB:11:12:15.16:18.19,(58.17,-41.63,;56.81,-42.36,;56.76,-43.9,;55.4,-44.62,;54.09,-43.79,;52.73,-44.51,;51.43,-43.7,;50.07,-44.42,;48.76,-43.6,;47.4,-44.32,;47.35,-45.86,;46.1,-43.5,;44.74,-44.22,;44.39,-45.65,;42.9,-45.15,;42.89,-43.12,;43.49,-41.86,;43.52,-43.77,;41.82,-44.23,;41.42,-45.66,;46.15,-41.96,;47.52,-41.25,;47.57,-39.71,;46.27,-38.89,;44.9,-39.62,;44.85,-41.16,;54.14,-42.26,;55.5,-41.54,;55.55,-40,)|
Show InChI InChI=1S/C23H26Cl2N2O2/c24-20-9-8-17(15-21(20)25)5-4-14-29-23(28)27(19-6-2-1-3-7-19)22-16-26-12-10-18(22)11-13-26/h1-3,6-9,15,18,22H,4-5,10-14,16H2
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Article
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170n/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
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50518569
PNG
(CHEMBL4435641)
Show SMILES Clc1ccc(CCCOC(=O)N(C2CN3CCC2CC3)c2ccccc2)cc1Cl |TLB:11:12:15.16:18.19,(58.17,-41.63,;56.81,-42.36,;56.76,-43.9,;55.4,-44.62,;54.09,-43.79,;52.73,-44.51,;51.43,-43.7,;50.07,-44.42,;48.76,-43.6,;47.4,-44.32,;47.35,-45.86,;46.1,-43.5,;44.74,-44.22,;44.39,-45.65,;42.9,-45.15,;42.89,-43.12,;43.49,-41.86,;43.52,-43.77,;41.82,-44.23,;41.42,-45.66,;46.15,-41.96,;47.52,-41.25,;47.57,-39.71,;46.27,-38.89,;44.9,-39.62,;44.85,-41.16,;54.14,-42.26,;55.5,-41.54,;55.55,-40,)|
Show InChI InChI=1S/C23H26Cl2N2O2/c24-20-9-8-17(15-21(20)25)5-4-14-29-23(28)27(19-6-2-1-3-7-19)22-16-26-12-10-18(22)11-13-26/h1-3,6-9,15,18,22H,4-5,10-14,16H2
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
300n/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