BindingDB logo
myBDB logout

BDBM325613 US9636336, Example 3::US9636336, Example 53::US9636336, Example 54::[(1S)-2-(3,5-dichloro-1-oxido-pyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]5-[[[2-[(4-fluoro-1-methyl-4-piperidyl)methoxy]-2-oxo-1-phenyl-ethyl]amino]methyl]thiophene-2-carboxylate

SMILES: COc1ccc(cc1OC)[C@H](Cc1c(Cl)c[n+]([O-])cc1Cl)OC(=O)c1ccc(CNC(C(=O)OCC2(F)CCN(C)CC2)c2ccccc2)s1

InChI Key: InChIKey=IVINHMJYRBCEHB-JKNLKRECSA-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 = 325613   
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))
BDBM325613
PNG
(US9636336, Example 3 | US9636336, Example 53 | US9...)
Show SMILES COc1ccc(cc1OC)[C@H](Cc1c(Cl)c[n+]([O-])cc1Cl)OC(=O)c1ccc(CNC(C(=O)OCC2(F)CCN(C)CC2)c2ccccc2)s1
Show InChI InChI=1S/C36H38Cl2FN3O7S/c1-41-15-13-36(39,14-16-41)22-48-35(44)33(23-7-5-4-6-8-23)40-19-25-10-12-32(50-25)34(43)49-30(18-26-27(37)20-42(45)21-28(26)38)24-9-11-29(46-2)31(17-24)47-3/h4-12,17,20-21,30,33,40H,13-16,18-19,22H2,1-3H3/t30-,33?/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
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))
BDBM325613
PNG
(US9636336, Example 3 | US9636336, Example 53 | US9...)
Show SMILES COc1ccc(cc1OC)[C@H](Cc1c(Cl)c[n+]([O-])cc1Cl)OC(=O)c1ccc(CNC(C(=O)OCC2(F)CCN(C)CC2)c2ccccc2)s1
Show InChI InChI=1S/C36H38Cl2FN3O7S/c1-41-15-13-36(39,14-16-41)22-48-35(44)33(23-7-5-4-6-8-23)40-19-25-10-12-32(50-25)34(43)49-30(18-26-27(37)20-42(45)21-28(26)38)24-9-11-29(46-2)31(17-24)47-3/h4-12,17,20-21,30,33,40H,13-16,18-19,22H2,1-3H3/t30-,33?/m0/s1
PDB

GoogleScholar
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
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))
BDBM325613
PNG
(US9636336, Example 3 | US9636336, Example 53 | US9...)
Show SMILES COc1ccc(cc1OC)[C@H](Cc1c(Cl)c[n+]([O-])cc1Cl)OC(=O)c1ccc(CNC(C(=O)OCC2(F)CCN(C)CC2)c2ccccc2)s1
Show InChI InChI=1S/C36H38Cl2FN3O7S/c1-41-15-13-36(39,14-16-41)22-48-35(44)33(23-7-5-4-6-8-23)40-19-25-10-12-32(50-25)34(43)49-30(18-26-27(37)20-42(45)21-28(26)38)24-9-11-29(46-2)31(17-24)47-3/h4-12,17,20-21,30,33,40H,13-16,18-19,22H2,1-3H3/t30-,33?/m0/s1
PDB

GoogleScholar
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
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))
BDBM325613
PNG
(US9636336, Example 3 | US9636336, Example 53 | US9...)
Show SMILES COc1ccc(cc1OC)[C@H](Cc1c(Cl)c[n+]([O-])cc1Cl)OC(=O)c1ccc(CNC(C(=O)OCC2(F)CCN(C)CC2)c2ccccc2)s1
Show InChI InChI=1S/C36H38Cl2FN3O7S/c1-41-15-13-36(39,14-16-41)22-48-35(44)33(23-7-5-4-6-8-23)40-19-25-10-12-32(50-25)34(43)49-30(18-26-27(37)20-42(45)21-28(26)38)24-9-11-29(46-2)31(17-24)47-3/h4-12,17,20-21,30,33,40H,13-16,18-19,22H2,1-3H3/t30-,33?/m0/s1
PDB

GoogleScholar
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
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))
BDBM325613
PNG
(US9636336, Example 3 | US9636336, Example 53 | US9...)
Show SMILES COc1ccc(cc1OC)[C@H](Cc1c(Cl)c[n+]([O-])cc1Cl)OC(=O)c1ccc(CNC(C(=O)OCC2(F)CCN(C)CC2)c2ccccc2)s1
Show InChI InChI=1S/C36H38Cl2FN3O7S/c1-41-15-13-36(39,14-16-41)22-48-35(44)33(23-7-5-4-6-8-23)40-19-25-10-12-32(50-25)34(43)49-30(18-26-27(37)20-42(45)21-28(26)38)24-9-11-29(46-2)31(17-24)47-3/h4-12,17,20-21,30,33,40H,13-16,18-19,22H2,1-3H3/t30-,33?/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
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
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))
BDBM325613
PNG
(US9636336, Example 3 | US9636336, Example 53 | US9...)
Show SMILES COc1ccc(cc1OC)[C@H](Cc1c(Cl)c[n+]([O-])cc1Cl)OC(=O)c1ccc(CNC(C(=O)OCC2(F)CCN(C)CC2)c2ccccc2)s1
Show InChI InChI=1S/C36H38Cl2FN3O7S/c1-41-15-13-36(39,14-16-41)22-48-35(44)33(23-7-5-4-6-8-23)40-19-25-10-12-32(50-25)34(43)49-30(18-26-27(37)20-42(45)21-28(26)38)24-9-11-29(46-2)31(17-24)47-3/h4-12,17,20-21,30,33,40H,13-16,18-19,22H2,1-3H3/t30-,33?/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
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