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BDBM325625 US9636336, Example 15::US9636336, Example 71::US9636336, Example 72::[(1S)-2-(3,5-dichloro-1-oxido-pyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]5-[[[2-[[(2R)-1-methylpyrrolidin-2-yl]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)OC[C@H]2CCCN2C)c2ccccc2)s1

InChI Key: InChIKey=OMGJRZSUYADWBN-AHEJXYGLSA-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 = 325625   
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))
BDBM325625
PNG
(US9636336, Example 15 | US9636336, Example 71 | US...)
Show SMILES COc1ccc(cc1OC)[C@H](Cc1c(Cl)c[n+]([O-])cc1Cl)OC(=O)c1ccc(CNC(C(=O)OC[C@H]2CCCN2C)c2ccccc2)s1
Show InChI InChI=1S/C35H37Cl2N3O7S/c1-39-15-7-10-24(39)21-46-35(42)33(22-8-5-4-6-9-22)38-18-25-12-14-32(48-25)34(41)47-30(17-26-27(36)19-40(43)20-28(26)37)23-11-13-29(44-2)31(16-23)45-3/h4-6,8-9,11-14,16,19-20,24,30,33,38H,7,10,15,17-18,21H2,1-3H3/t24-,30+,33?/m1/s1
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UniProtKB/SwissProt

DrugBank
GoogleScholar
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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))
BDBM325625
PNG
(US9636336, Example 15 | US9636336, Example 71 | US...)
Show SMILES COc1ccc(cc1OC)[C@H](Cc1c(Cl)c[n+]([O-])cc1Cl)OC(=O)c1ccc(CNC(C(=O)OC[C@H]2CCCN2C)c2ccccc2)s1
Show InChI InChI=1S/C35H37Cl2N3O7S/c1-39-15-7-10-24(39)21-46-35(42)33(22-8-5-4-6-9-22)38-18-25-12-14-32(48-25)34(41)47-30(17-26-27(36)19-40(43)20-28(26)37)23-11-13-29(44-2)31(16-23)45-3/h4-6,8-9,11-14,16,19-20,24,30,33,38H,7,10,15,17-18,21H2,1-3H3/t24-,30+,33?/m1/s1
PDB

GoogleScholar
AffyNet 
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))
BDBM325625
PNG
(US9636336, Example 15 | US9636336, Example 71 | US...)
Show SMILES COc1ccc(cc1OC)[C@H](Cc1c(Cl)c[n+]([O-])cc1Cl)OC(=O)c1ccc(CNC(C(=O)OC[C@H]2CCCN2C)c2ccccc2)s1
Show InChI InChI=1S/C35H37Cl2N3O7S/c1-39-15-7-10-24(39)21-46-35(42)33(22-8-5-4-6-9-22)38-18-25-12-14-32(48-25)34(41)47-30(17-26-27(36)19-40(43)20-28(26)37)23-11-13-29(44-2)31(16-23)45-3/h4-6,8-9,11-14,16,19-20,24,30,33,38H,7,10,15,17-18,21H2,1-3H3/t24-,30+,33?/m1/s1
PDB

GoogleScholar
AffyNet 
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))
BDBM325625
PNG
(US9636336, Example 15 | US9636336, Example 71 | US...)
Show SMILES COc1ccc(cc1OC)[C@H](Cc1c(Cl)c[n+]([O-])cc1Cl)OC(=O)c1ccc(CNC(C(=O)OC[C@H]2CCCN2C)c2ccccc2)s1
Show InChI InChI=1S/C35H37Cl2N3O7S/c1-39-15-7-10-24(39)21-46-35(42)33(22-8-5-4-6-9-22)38-18-25-12-14-32(48-25)34(41)47-30(17-26-27(36)19-40(43)20-28(26)37)23-11-13-29(44-2)31(16-23)45-3/h4-6,8-9,11-14,16,19-20,24,30,33,38H,7,10,15,17-18,21H2,1-3H3/t24-,30+,33?/m1/s1
PDB

GoogleScholar
AffyNet 
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))
BDBM325625
PNG
(US9636336, Example 15 | US9636336, Example 71 | US...)
Show SMILES COc1ccc(cc1OC)[C@H](Cc1c(Cl)c[n+]([O-])cc1Cl)OC(=O)c1ccc(CNC(C(=O)OC[C@H]2CCCN2C)c2ccccc2)s1
Show InChI InChI=1S/C35H37Cl2N3O7S/c1-39-15-7-10-24(39)21-46-35(42)33(22-8-5-4-6-9-22)38-18-25-12-14-32(48-25)34(41)47-30(17-26-27(36)19-40(43)20-28(26)37)23-11-13-29(44-2)31(16-23)45-3/h4-6,8-9,11-14,16,19-20,24,30,33,38H,7,10,15,17-18,21H2,1-3H3/t24-,30+,33?/m1/s1
Reactome pathway
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PC sid
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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))
BDBM325625
PNG
(US9636336, Example 15 | US9636336, Example 71 | US...)
Show SMILES COc1ccc(cc1OC)[C@H](Cc1c(Cl)c[n+]([O-])cc1Cl)OC(=O)c1ccc(CNC(C(=O)OC[C@H]2CCCN2C)c2ccccc2)s1
Show InChI InChI=1S/C35H37Cl2N3O7S/c1-39-15-7-10-24(39)21-46-35(42)33(22-8-5-4-6-9-22)38-18-25-12-14-32(48-25)34(41)47-30(17-26-27(36)19-40(43)20-28(26)37)23-11-13-29(44-2)31(16-23)45-3/h4-6,8-9,11-14,16,19-20,24,30,33,38H,7,10,15,17-18,21H2,1-3H3/t24-,30+,33?/m1/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
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