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BDBM354687 US9809582, Example 32::US9809582, Example 34::US9809582, Example 35

SMILES: COc1ccc(cc1OC)[C@H](Cc1c(Cl)c[n+]([O-])cc1Cl)OC(=O)c1ccc(CNC2CC(C2)(C(=O)OC2CCN(C)CC2)c2ccccc2)s1

InChI Key: InChIKey=PNROXRROTLIIML-MBHRMUOSSA-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 = 354687   
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))
BDBM354687
PNG
(US9809582, Example 32 | US9809582, Example 34 | US...)
Show SMILES COc1ccc(cc1OC)[C@H](Cc1c(Cl)c[n+]([O-])cc1Cl)OC(=O)c1ccc(CNC2CC(C2)(C(=O)OC2CCN(C)CC2)c2ccccc2)s1 |r,wU:10.22,(-8.04,-9.05,;-6.71,-9.82,;-5.37,-9.05,;-4.04,-9.82,;-2.7,-9.05,;-2.7,-7.51,;-4.04,-6.74,;-5.37,-7.51,;-6.71,-6.74,;-8.04,-7.51,;-1.37,-6.74,;-.04,-7.51,;1.3,-6.74,;1.3,-5.2,;-.04,-4.43,;2.63,-4.43,;3.96,-5.2,;5.3,-4.43,;3.96,-6.74,;2.63,-7.51,;2.63,-9.05,;-1.37,-5.2,;-2.7,-4.43,;-4.04,-5.2,;-2.7,-2.89,;-3.95,-1.98,;-3.47,-.52,;-1.93,-.52,;-1.03,.73,;-1.66,2.14,;-.89,3.47,;.6,3.87,;.2,5.35,;-1.28,4.96,;1.69,4.96,;2.78,6.05,;2.09,3.47,;3.58,3.07,;3.98,1.58,;5.46,1.18,;6.55,2.27,;8.04,1.87,;6.15,3.76,;4.67,4.16,;-.2,6.84,;.89,7.93,;.49,9.42,;-.99,9.82,;-2.08,8.73,;-1.68,7.24,;-1.46,-1.98,)|
Show InChI InChI=1S/C38H41Cl2N3O7S/c1-42-15-13-27(14-16-42)49-37(45)38(25-7-5-4-6-8-25)19-26(20-38)41-21-28-10-12-35(51-28)36(44)50-33(18-29-30(39)22-43(46)23-31(29)40)24-9-11-32(47-2)34(17-24)48-3/h4-12,17,22-23,26-27,33,41H,13-16,18-21H2,1-3H3/t26?,33-,38?/m0/s1
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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 US9809582 (2017)


BindingDB Entry DOI: 10.7270/Q2H1345N
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B2


(Homo sapiens (Human))
BDBM354687
PNG
(US9809582, Example 32 | US9809582, Example 34 | US...)
Show SMILES COc1ccc(cc1OC)[C@H](Cc1c(Cl)c[n+]([O-])cc1Cl)OC(=O)c1ccc(CNC2CC(C2)(C(=O)OC2CCN(C)CC2)c2ccccc2)s1 |r,wU:10.22,(-8.04,-9.05,;-6.71,-9.82,;-5.37,-9.05,;-4.04,-9.82,;-2.7,-9.05,;-2.7,-7.51,;-4.04,-6.74,;-5.37,-7.51,;-6.71,-6.74,;-8.04,-7.51,;-1.37,-6.74,;-.04,-7.51,;1.3,-6.74,;1.3,-5.2,;-.04,-4.43,;2.63,-4.43,;3.96,-5.2,;5.3,-4.43,;3.96,-6.74,;2.63,-7.51,;2.63,-9.05,;-1.37,-5.2,;-2.7,-4.43,;-4.04,-5.2,;-2.7,-2.89,;-3.95,-1.98,;-3.47,-.52,;-1.93,-.52,;-1.03,.73,;-1.66,2.14,;-.89,3.47,;.6,3.87,;.2,5.35,;-1.28,4.96,;1.69,4.96,;2.78,6.05,;2.09,3.47,;3.58,3.07,;3.98,1.58,;5.46,1.18,;6.55,2.27,;8.04,1.87,;6.15,3.76,;4.67,4.16,;-.2,6.84,;.89,7.93,;.49,9.42,;-.99,9.82,;-2.08,8.73,;-1.68,7.24,;-1.46,-1.98,)|
Show InChI InChI=1S/C38H41Cl2N3O7S/c1-42-15-13-27(14-16-42)49-37(45)38(25-7-5-4-6-8-25)19-26(20-38)41-21-28-10-12-35(51-28)36(44)50-33(18-29-30(39)22-43(46)23-31(29)40)24-9-11-32(47-2)34(17-24)48-3/h4-12,17,22-23,26-27,33,41H,13-16,18-21H2,1-3H3/t26?,33-,38?/m0/s1
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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 US9809582 (2017)


BindingDB Entry DOI: 10.7270/Q2H1345N
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B2


(Homo sapiens (Human))
BDBM354687
PNG
(US9809582, Example 32 | US9809582, Example 34 | US...)
Show SMILES COc1ccc(cc1OC)[C@H](Cc1c(Cl)c[n+]([O-])cc1Cl)OC(=O)c1ccc(CNC2CC(C2)(C(=O)OC2CCN(C)CC2)c2ccccc2)s1 |r,wU:10.22,(-8.04,-9.05,;-6.71,-9.82,;-5.37,-9.05,;-4.04,-9.82,;-2.7,-9.05,;-2.7,-7.51,;-4.04,-6.74,;-5.37,-7.51,;-6.71,-6.74,;-8.04,-7.51,;-1.37,-6.74,;-.04,-7.51,;1.3,-6.74,;1.3,-5.2,;-.04,-4.43,;2.63,-4.43,;3.96,-5.2,;5.3,-4.43,;3.96,-6.74,;2.63,-7.51,;2.63,-9.05,;-1.37,-5.2,;-2.7,-4.43,;-4.04,-5.2,;-2.7,-2.89,;-3.95,-1.98,;-3.47,-.52,;-1.93,-.52,;-1.03,.73,;-1.66,2.14,;-.89,3.47,;.6,3.87,;.2,5.35,;-1.28,4.96,;1.69,4.96,;2.78,6.05,;2.09,3.47,;3.58,3.07,;3.98,1.58,;5.46,1.18,;6.55,2.27,;8.04,1.87,;6.15,3.76,;4.67,4.16,;-.2,6.84,;.89,7.93,;.49,9.42,;-.99,9.82,;-2.08,8.73,;-1.68,7.24,;-1.46,-1.98,)|
Show InChI InChI=1S/C38H41Cl2N3O7S/c1-42-15-13-27(14-16-42)49-37(45)38(25-7-5-4-6-8-25)19-26(20-38)41-21-28-10-12-35(51-28)36(44)50-33(18-29-30(39)22-43(46)23-31(29)40)24-9-11-32(47-2)34(17-24)48-3/h4-12,17,22-23,26-27,33,41H,13-16,18-21H2,1-3H3/t26?,33-,38?/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
PDE4B2 activity is detected using the LANCE Ultra cAMP homogeneous time resolved fluorescence resonance energy transfer (TR-FRET) assay from Perkin E...


US Patent US9809582 (2017)


BindingDB Entry DOI: 10.7270/Q2H1345N
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B2


(Homo sapiens (Human))
BDBM354687
PNG
(US9809582, Example 32 | US9809582, Example 34 | US...)
Show SMILES COc1ccc(cc1OC)[C@H](Cc1c(Cl)c[n+]([O-])cc1Cl)OC(=O)c1ccc(CNC2CC(C2)(C(=O)OC2CCN(C)CC2)c2ccccc2)s1 |r,wU:10.22,(-8.04,-9.05,;-6.71,-9.82,;-5.37,-9.05,;-4.04,-9.82,;-2.7,-9.05,;-2.7,-7.51,;-4.04,-6.74,;-5.37,-7.51,;-6.71,-6.74,;-8.04,-7.51,;-1.37,-6.74,;-.04,-7.51,;1.3,-6.74,;1.3,-5.2,;-.04,-4.43,;2.63,-4.43,;3.96,-5.2,;5.3,-4.43,;3.96,-6.74,;2.63,-7.51,;2.63,-9.05,;-1.37,-5.2,;-2.7,-4.43,;-4.04,-5.2,;-2.7,-2.89,;-3.95,-1.98,;-3.47,-.52,;-1.93,-.52,;-1.03,.73,;-1.66,2.14,;-.89,3.47,;.6,3.87,;.2,5.35,;-1.28,4.96,;1.69,4.96,;2.78,6.05,;2.09,3.47,;3.58,3.07,;3.98,1.58,;5.46,1.18,;6.55,2.27,;8.04,1.87,;6.15,3.76,;4.67,4.16,;-.2,6.84,;.89,7.93,;.49,9.42,;-.99,9.82,;-2.08,8.73,;-1.68,7.24,;-1.46,-1.98,)|
Show InChI InChI=1S/C38H41Cl2N3O7S/c1-42-15-13-27(14-16-42)49-37(45)38(25-7-5-4-6-8-25)19-26(20-38)41-21-28-10-12-35(51-28)36(44)50-33(18-29-30(39)22-43(46)23-31(29)40)24-9-11-32(47-2)34(17-24)48-3/h4-12,17,22-23,26-27,33,41H,13-16,18-21H2,1-3H3/t26?,33-,38?/m0/s1
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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 US9809582 (2017)


BindingDB Entry DOI: 10.7270/Q2H1345N
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM354687
PNG
(US9809582, Example 32 | US9809582, Example 34 | US...)
Show SMILES COc1ccc(cc1OC)[C@H](Cc1c(Cl)c[n+]([O-])cc1Cl)OC(=O)c1ccc(CNC2CC(C2)(C(=O)OC2CCN(C)CC2)c2ccccc2)s1 |r,wU:10.22,(-8.04,-9.05,;-6.71,-9.82,;-5.37,-9.05,;-4.04,-9.82,;-2.7,-9.05,;-2.7,-7.51,;-4.04,-6.74,;-5.37,-7.51,;-6.71,-6.74,;-8.04,-7.51,;-1.37,-6.74,;-.04,-7.51,;1.3,-6.74,;1.3,-5.2,;-.04,-4.43,;2.63,-4.43,;3.96,-5.2,;5.3,-4.43,;3.96,-6.74,;2.63,-7.51,;2.63,-9.05,;-1.37,-5.2,;-2.7,-4.43,;-4.04,-5.2,;-2.7,-2.89,;-3.95,-1.98,;-3.47,-.52,;-1.93,-.52,;-1.03,.73,;-1.66,2.14,;-.89,3.47,;.6,3.87,;.2,5.35,;-1.28,4.96,;1.69,4.96,;2.78,6.05,;2.09,3.47,;3.58,3.07,;3.98,1.58,;5.46,1.18,;6.55,2.27,;8.04,1.87,;6.15,3.76,;4.67,4.16,;-.2,6.84,;.89,7.93,;.49,9.42,;-.99,9.82,;-2.08,8.73,;-1.68,7.24,;-1.46,-1.98,)|
Show InChI InChI=1S/C38H41Cl2N3O7S/c1-42-15-13-27(14-16-42)49-37(45)38(25-7-5-4-6-8-25)19-26(20-38)41-21-28-10-12-35(51-28)36(44)50-33(18-29-30(39)22-43(46)23-31(29)40)24-9-11-32(47-2)34(17-24)48-3/h4-12,17,22-23,26-27,33,41H,13-16,18-21H2,1-3H3/t26?,33-,38?/m0/s1
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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 US9809582 (2017)


BindingDB Entry DOI: 10.7270/Q2H1345N
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM354687
PNG
(US9809582, Example 32 | US9809582, Example 34 | US...)
Show SMILES COc1ccc(cc1OC)[C@H](Cc1c(Cl)c[n+]([O-])cc1Cl)OC(=O)c1ccc(CNC2CC(C2)(C(=O)OC2CCN(C)CC2)c2ccccc2)s1 |r,wU:10.22,(-8.04,-9.05,;-6.71,-9.82,;-5.37,-9.05,;-4.04,-9.82,;-2.7,-9.05,;-2.7,-7.51,;-4.04,-6.74,;-5.37,-7.51,;-6.71,-6.74,;-8.04,-7.51,;-1.37,-6.74,;-.04,-7.51,;1.3,-6.74,;1.3,-5.2,;-.04,-4.43,;2.63,-4.43,;3.96,-5.2,;5.3,-4.43,;3.96,-6.74,;2.63,-7.51,;2.63,-9.05,;-1.37,-5.2,;-2.7,-4.43,;-4.04,-5.2,;-2.7,-2.89,;-3.95,-1.98,;-3.47,-.52,;-1.93,-.52,;-1.03,.73,;-1.66,2.14,;-.89,3.47,;.6,3.87,;.2,5.35,;-1.28,4.96,;1.69,4.96,;2.78,6.05,;2.09,3.47,;3.58,3.07,;3.98,1.58,;5.46,1.18,;6.55,2.27,;8.04,1.87,;6.15,3.76,;4.67,4.16,;-.2,6.84,;.89,7.93,;.49,9.42,;-.99,9.82,;-2.08,8.73,;-1.68,7.24,;-1.46,-1.98,)|
Show InChI InChI=1S/C38H41Cl2N3O7S/c1-42-15-13-27(14-16-42)49-37(45)38(25-7-5-4-6-8-25)19-26(20-38)41-21-28-10-12-35(51-28)36(44)50-33(18-29-30(39)22-43(46)23-31(29)40)24-9-11-32(47-2)34(17-24)48-3/h4-12,17,22-23,26-27,33,41H,13-16,18-21H2,1-3H3/t26?,33-,38?/m0/s1
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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 US9809582 (2017)


BindingDB Entry DOI: 10.7270/Q2H1345N
More data for this
Ligand-Target Pair