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BDBM325629 US9636336, Example 19::US9636336, Example 79::US9636336, Example 80::[(1S)-2-(3,5-dichloro-1-oxido-pyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]5-[[[2-[(1-ethyl-4-piperidyl)methoxy]-2-oxo-1-phenyl-ethyl]amino]methyl]thiophene-2-carboxylate

SMILES: CCN1CCC(COC(=O)C(NCc2ccc(s2)C(=O)O[C@@H](Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC)c(OC)c2)c2ccccc2)CC1

InChI Key: InChIKey=RYAUBMNOBWMNJJ-GYXLRUHFSA-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 = 325629   
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))
BDBM325629
PNG
(US9636336, Example 19 | US9636336, Example 79 | US...)
Show SMILES CCN1CCC(COC(=O)C(NCc2ccc(s2)C(=O)O[C@@H](Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC)c(OC)c2)c2ccccc2)CC1
Show InChI InChI=1S/C37H41Cl2N3O7S/c1-4-41-16-14-24(15-17-41)23-48-37(44)35(25-8-6-5-7-9-25)40-20-27-11-13-34(50-27)36(43)49-32(19-28-29(38)21-42(45)22-30(28)39)26-10-12-31(46-2)33(18-26)47-3/h5-13,18,21-22,24,32,35,40H,4,14-17,19-20,23H2,1-3H3/t32-,35?/m0/s1
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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
Phosphodiesterase 4B2


(Homo sapiens (Human))
BDBM325629
PNG
(US9636336, Example 19 | US9636336, Example 79 | US...)
Show SMILES CCN1CCC(COC(=O)C(NCc2ccc(s2)C(=O)O[C@@H](Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC)c(OC)c2)c2ccccc2)CC1
Show InChI InChI=1S/C37H41Cl2N3O7S/c1-4-41-16-14-24(15-17-41)23-48-37(44)35(25-8-6-5-7-9-25)40-20-27-11-13-34(50-27)36(43)49-32(19-28-29(38)21-42(45)22-30(28)39)26-10-12-31(46-2)33(18-26)47-3/h5-13,18,21-22,24,32,35,40H,4,14-17,19-20,23H2,1-3H3/t32-,35?/m0/s1
PDB

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
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))
BDBM325629
PNG
(US9636336, Example 19 | US9636336, Example 79 | US...)
Show SMILES CCN1CCC(COC(=O)C(NCc2ccc(s2)C(=O)O[C@@H](Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC)c(OC)c2)c2ccccc2)CC1
Show InChI InChI=1S/C37H41Cl2N3O7S/c1-4-41-16-14-24(15-17-41)23-48-37(44)35(25-8-6-5-7-9-25)40-20-27-11-13-34(50-27)36(43)49-32(19-28-29(38)21-42(45)22-30(28)39)26-10-12-31(46-2)33(18-26)47-3/h5-13,18,21-22,24,32,35,40H,4,14-17,19-20,23H2,1-3H3/t32-,35?/m0/s1
PDB

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
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))
BDBM325629
PNG
(US9636336, Example 19 | US9636336, Example 79 | US...)
Show SMILES CCN1CCC(COC(=O)C(NCc2ccc(s2)C(=O)O[C@@H](Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC)c(OC)c2)c2ccccc2)CC1
Show InChI InChI=1S/C37H41Cl2N3O7S/c1-4-41-16-14-24(15-17-41)23-48-37(44)35(25-8-6-5-7-9-25)40-20-27-11-13-34(50-27)36(43)49-32(19-28-29(38)21-42(45)22-30(28)39)26-10-12-31(46-2)33(18-26)47-3/h5-13,18,21-22,24,32,35,40H,4,14-17,19-20,23H2,1-3H3/t32-,35?/m0/s1
PDB

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
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))
BDBM325629
PNG
(US9636336, Example 19 | US9636336, Example 79 | US...)
Show SMILES CCN1CCC(COC(=O)C(NCc2ccc(s2)C(=O)O[C@@H](Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC)c(OC)c2)c2ccccc2)CC1
Show InChI InChI=1S/C37H41Cl2N3O7S/c1-4-41-16-14-24(15-17-41)23-48-37(44)35(25-8-6-5-7-9-25)40-20-27-11-13-34(50-27)36(43)49-32(19-28-29(38)21-42(45)22-30(28)39)26-10-12-31(46-2)33(18-26)47-3/h5-13,18,21-22,24,32,35,40H,4,14-17,19-20,23H2,1-3H3/t32-,35?/m0/s1
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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
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM325629
PNG
(US9636336, Example 19 | US9636336, Example 79 | US...)
Show SMILES CCN1CCC(COC(=O)C(NCc2ccc(s2)C(=O)O[C@@H](Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC)c(OC)c2)c2ccccc2)CC1
Show InChI InChI=1S/C37H41Cl2N3O7S/c1-4-41-16-14-24(15-17-41)23-48-37(44)35(25-8-6-5-7-9-25)40-20-27-11-13-34(50-27)36(43)49-32(19-28-29(38)21-42(45)22-30(28)39)26-10-12-31(46-2)33(18-26)47-3/h5-13,18,21-22,24,32,35,40H,4,14-17,19-20,23H2,1-3H3/t32-,35?/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