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BDBM354671 US9809582, Example 15

SMILES: COc1ccc(cc1OC)[C@H](Cc1c(Cl)c[n+]([O-])cc1Cl)OC(=O)c1ccc(CN2CC(C2)(C(=O)O[C@H]2CN3CCC2CC3)c2ccccc2)s1

InChI Key: InChIKey=WYGRJEAUZVHGFU-TWJUONSBSA-N

Data: 2 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 2 hits for monomerid = 354671   
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
cAMP-specific 3',5'-cyclic phosphodiesterase 4B2


(Homo sapiens (Human))
BDBM354671
PNG
(US9809582, Example 15)
Show SMILES COc1ccc(cc1OC)[C@H](Cc1c(Cl)c[n+]([O-])cc1Cl)OC(=O)c1ccc(CN2CC(C2)(C(=O)O[C@H]2CN3CCC2CC3)c2ccccc2)s1 |r,wU:10.22,wD:36.38,(-20.34,-18.96,;-19.01,-19.73,;-17.68,-18.96,;-16.34,-19.73,;-15.01,-18.96,;-15.01,-17.42,;-16.34,-16.65,;-17.68,-17.42,;-19.01,-16.65,;-20.34,-17.42,;-13.67,-16.65,;-12.34,-17.42,;-11.01,-16.65,;-11.01,-15.11,;-12.34,-14.34,;-9.67,-14.34,;-8.34,-15.11,;-7.01,-14.34,;-8.34,-16.65,;-9.67,-17.42,;-9.67,-18.96,;-13.67,-15.11,;-15.01,-14.34,;-16.34,-15.11,;-15.01,-12.8,;-16.25,-11.89,;-15.78,-10.43,;-14.24,-10.43,;-13.47,-9.09,;-14.24,-7.76,;-15.33,-6.67,;-14.24,-5.58,;-13.15,-6.67,;-12.9,-4.81,;-12.9,-3.27,;-11.57,-5.58,;-10.24,-4.81,;-8.9,-5.58,;-7.57,-4.81,;-7.57,-3.27,;-8.9,-2.5,;-10.24,-3.27,;-8.7,-3.27,;-9.47,-4.6,;-15.57,-4.81,;-16.91,-5.58,;-18.24,-4.81,;-18.24,-3.27,;-16.91,-2.5,;-15.57,-3.27,;-13.76,-11.89,)|
Show InChI InChI=1S/C38H39Cl2N3O7S/c1-47-31-10-8-25(16-33(31)48-2)32(17-28-29(39)19-43(46)20-30(28)40)49-36(44)35-11-9-27(51-35)18-42-22-38(23-42,26-6-4-3-5-7-26)37(45)50-34-21-41-14-12-24(34)13-15-41/h3-11,16,19-20,24,32,34H,12-15,17-18,21-23H2,1-2H3/t32-,34-/m0/s1
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

antibodypedia
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 US9809582 (2017)


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


(Homo sapiens (Human))
BDBM354671
PNG
(US9809582, Example 15)
Show SMILES COc1ccc(cc1OC)[C@H](Cc1c(Cl)c[n+]([O-])cc1Cl)OC(=O)c1ccc(CN2CC(C2)(C(=O)O[C@H]2CN3CCC2CC3)c2ccccc2)s1 |r,wU:10.22,wD:36.38,(-20.34,-18.96,;-19.01,-19.73,;-17.68,-18.96,;-16.34,-19.73,;-15.01,-18.96,;-15.01,-17.42,;-16.34,-16.65,;-17.68,-17.42,;-19.01,-16.65,;-20.34,-17.42,;-13.67,-16.65,;-12.34,-17.42,;-11.01,-16.65,;-11.01,-15.11,;-12.34,-14.34,;-9.67,-14.34,;-8.34,-15.11,;-7.01,-14.34,;-8.34,-16.65,;-9.67,-17.42,;-9.67,-18.96,;-13.67,-15.11,;-15.01,-14.34,;-16.34,-15.11,;-15.01,-12.8,;-16.25,-11.89,;-15.78,-10.43,;-14.24,-10.43,;-13.47,-9.09,;-14.24,-7.76,;-15.33,-6.67,;-14.24,-5.58,;-13.15,-6.67,;-12.9,-4.81,;-12.9,-3.27,;-11.57,-5.58,;-10.24,-4.81,;-8.9,-5.58,;-7.57,-4.81,;-7.57,-3.27,;-8.9,-2.5,;-10.24,-3.27,;-8.7,-3.27,;-9.47,-4.6,;-15.57,-4.81,;-16.91,-5.58,;-18.24,-4.81,;-18.24,-3.27,;-16.91,-2.5,;-15.57,-3.27,;-13.76,-11.89,)|
Show InChI InChI=1S/C38H39Cl2N3O7S/c1-47-31-10-8-25(16-33(31)48-2)32(17-28-29(39)19-43(46)20-30(28)40)49-36(44)35-11-9-27(51-35)18-42-22-38(23-42,26-6-4-3-5-7-26)37(45)50-34-21-41-14-12-24(34)13-15-41/h3-11,16,19-20,24,32,34H,12-15,17-18,21-23H2,1-2H3/t32-,34-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
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
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