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BDBM325614 US9636336, Example 4::US9636336, Example 55::US9636336, Example 56::[1-[3-(cyclopropylmethoxy)-4-methoxy-phenyl]-2-(3,5-dichloro-1-oxido-pyridin-1-ium-4-yl)ethyl]5-[[[2-[(1-methyl-4-piperidyl)methoxy]-2-oxo-1-phenyl-ethyl]amino]methyl]thiophene-2-carboxylate

SMILES: COc1ccc(cc1OCC1CC1)C(Cc1c(Cl)c[n+]([O-])cc1Cl)OC(=O)c1ccc(CNC(C(=O)OCC2CCN(C)CC2)c2ccccc2)s1

InChI Key: InChIKey=TYHYNHWDTFFFQG-UHFFFAOYSA-N

Data: 6 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 6 hits for monomerid = 325614   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM325614
PNG
(US9636336, Example 4 | US9636336, Example 55 | US9...)
Show SMILES COc1ccc(cc1OCC1CC1)C(Cc1c(Cl)c[n+]([O-])cc1Cl)OC(=O)c1ccc(CNC(C(=O)OCC2CCN(C)CC2)c2ccccc2)s1
Show InChI InChI=1S/C39H43Cl2N3O7S/c1-43-16-14-26(15-17-43)24-50-39(46)37(27-6-4-3-5-7-27)42-20-29-11-13-36(52-29)38(45)51-34(19-30-31(40)21-44(47)22-32(30)41)28-10-12-33(48-2)35(18-28)49-23-25-8-9-25/h3-7,10-13,18,21-22,25-26,34,37,42H,8-9,14-17,19-20,23-24H2,1-2H3
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PC cid
PC sid
UniChem
US Patent
n/an/a 5.5n/an/an/an/an/an/a



CHIESI FARMACEUTICI S.p.A.

US Patent


Assay Description
Human M3 receptor membranes (15 μg/well) from Perkin Elmer are incubated with 0.52 nM Scopolamine Methyl Chloride, [N-methyl-3H] with or without...


US Patent US9636336 (2017)

More data for this
Ligand-Target Pair
Phosphodiesterase 4B2


(Homo sapiens (Human))
BDBM325614
PNG
(US9636336, Example 4 | US9636336, Example 55 | US9...)
Show SMILES COc1ccc(cc1OCC1CC1)C(Cc1c(Cl)c[n+]([O-])cc1Cl)OC(=O)c1ccc(CNC(C(=O)OCC2CCN(C)CC2)c2ccccc2)s1
Show InChI InChI=1S/C39H43Cl2N3O7S/c1-43-16-14-26(15-17-43)24-50-39(46)37(27-6-4-3-5-7-27)42-20-29-11-13-36(52-29)38(45)51-34(19-30-31(40)21-44(47)22-32(30)41)28-10-12-33(48-2)35(18-28)49-23-25-8-9-25/h3-7,10-13,18,21-22,25-26,34,37,42H,8-9,14-17,19-20,23-24H2,1-2H3
PDB

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a<1n/an/an/an/an/an/a



CHIESI FARMACEUTICI S.p.A.

US Patent


Assay Description
PDE4B2 activity is detected using the LANCE Ultra cAMP homogeneous time resolved fluorescence resonance energy transfer (TR-FRET) assay from Perkin E...


US Patent US9636336 (2017)

More data for this
Ligand-Target Pair
Phosphodiesterase 4B2


(Homo sapiens (Human))
BDBM325614
PNG
(US9636336, Example 4 | US9636336, Example 55 | US9...)
Show SMILES COc1ccc(cc1OCC1CC1)C(Cc1c(Cl)c[n+]([O-])cc1Cl)OC(=O)c1ccc(CNC(C(=O)OCC2CCN(C)CC2)c2ccccc2)s1
Show InChI InChI=1S/C39H43Cl2N3O7S/c1-43-16-14-26(15-17-43)24-50-39(46)37(27-6-4-3-5-7-27)42-20-29-11-13-36(52-29)38(45)51-34(19-30-31(40)21-44(47)22-32(30)41)28-10-12-33(48-2)35(18-28)49-23-25-8-9-25/h3-7,10-13,18,21-22,25-26,34,37,42H,8-9,14-17,19-20,23-24H2,1-2H3
PDB

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a<1n/an/an/an/an/an/a



CHIESI FARMACEUTICI S.p.A.

US Patent


Assay Description
PDE4B2 activity is detected using the LANCE Ultra cAMP homogeneous time resolved fluorescence resonance energy transfer (TR-FRET) assay from Perkin E...


US Patent US9636336 (2017)

More data for this
Ligand-Target Pair
Phosphodiesterase 4B2


(Homo sapiens (Human))
BDBM325614
PNG
(US9636336, Example 4 | US9636336, Example 55 | US9...)
Show SMILES COc1ccc(cc1OCC1CC1)C(Cc1c(Cl)c[n+]([O-])cc1Cl)OC(=O)c1ccc(CNC(C(=O)OCC2CCN(C)CC2)c2ccccc2)s1
Show InChI InChI=1S/C39H43Cl2N3O7S/c1-43-16-14-26(15-17-43)24-50-39(46)37(27-6-4-3-5-7-27)42-20-29-11-13-36(52-29)38(45)51-34(19-30-31(40)21-44(47)22-32(30)41)28-10-12-33(48-2)35(18-28)49-23-25-8-9-25/h3-7,10-13,18,21-22,25-26,34,37,42H,8-9,14-17,19-20,23-24H2,1-2H3
PDB

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a<1n/an/an/an/an/an/a



CHIESI FARMACEUTICI S.p.A.

US Patent


Assay Description
PDE4B2 activity is detected using the LANCE Ultra cAMP homogeneous time resolved fluorescence resonance energy transfer (TR-FRET) assay from Perkin E...


US Patent US9636336 (2017)

More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM325614
PNG
(US9636336, Example 4 | US9636336, Example 55 | US9...)
Show SMILES COc1ccc(cc1OCC1CC1)C(Cc1c(Cl)c[n+]([O-])cc1Cl)OC(=O)c1ccc(CNC(C(=O)OCC2CCN(C)CC2)c2ccccc2)s1
Show InChI InChI=1S/C39H43Cl2N3O7S/c1-43-16-14-26(15-17-43)24-50-39(46)37(27-6-4-3-5-7-27)42-20-29-11-13-36(52-29)38(45)51-34(19-30-31(40)21-44(47)22-32(30)41)28-10-12-33(48-2)35(18-28)49-23-25-8-9-25/h3-7,10-13,18,21-22,25-26,34,37,42H,8-9,14-17,19-20,23-24H2,1-2H3
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n/an/a<1n/an/an/an/an/an/a



CHIESI FARMACEUTICI S.p.A.

US Patent


Assay Description
Human M3 receptor membranes (15 μg/well) from Perkin Elmer are incubated with 0.52 nM Scopolamine Methyl Chloride, [N-methyl-3H] with or without...


US Patent US9636336 (2017)

More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM325614
PNG
(US9636336, Example 4 | US9636336, Example 55 | US9...)
Show SMILES COc1ccc(cc1OCC1CC1)C(Cc1c(Cl)c[n+]([O-])cc1Cl)OC(=O)c1ccc(CNC(C(=O)OCC2CCN(C)CC2)c2ccccc2)s1
Show InChI InChI=1S/C39H43Cl2N3O7S/c1-43-16-14-26(15-17-43)24-50-39(46)37(27-6-4-3-5-7-27)42-20-29-11-13-36(52-29)38(45)51-34(19-30-31(40)21-44(47)22-32(30)41)28-10-12-33(48-2)35(18-28)49-23-25-8-9-25/h3-7,10-13,18,21-22,25-26,34,37,42H,8-9,14-17,19-20,23-24H2,1-2H3
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 55n/an/an/an/an/an/a



CHIESI FARMACEUTICI S.p.A.

US Patent


Assay Description
Human M3 receptor membranes (15 μg/well) from Perkin Elmer are incubated with 0.52 nM Scopolamine Methyl Chloride, [N-methyl-3H] with or without...


US Patent US9636336 (2017)

More data for this
Ligand-Target Pair