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BDBM244328 US9550763, Compound I-078

SMILES: CCc1oc2ccc(Nc3ncc(NC(=O)C4CCOCC4)c(=O)n3Cc3cccc(Cl)c3)cc2c1C

InChI Key: InChIKey=IJYWBQRQBAXDDX-UHFFFAOYSA-N

Data: 1 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 244328   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
P2X purinoceptor 3


(Homo sapiens (Human))
BDBM244328
PNG
(US9550763, Compound I-078)
Show SMILES CCc1oc2ccc(Nc3ncc(NC(=O)C4CCOCC4)c(=O)n3Cc3cccc(Cl)c3)cc2c1C
Show InChI InChI=1S/C28H29ClN4O4/c1-3-24-17(2)22-14-21(7-8-25(22)37-24)31-28-30-15-23(32-26(34)19-9-11-36-12-10-19)27(35)33(28)16-18-5-4-6-20(29)13-18/h4-8,13-15,19H,3,9-12,16H2,1-2H3,(H,30,31)(H,32,34)
PDB

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PC cid
PC sid
UniChem
US Patent
n/an/a 20n/an/an/an/a7.5n/a



Shionogi & Co., Ltd

US Patent


Assay Description
Stably expressing cell line (C6BU-1 cell transfected with human P2X3 receptor gene (GenBank accession number Y07683) was used. The cells were seeded ...


US Patent US9550763 (2017)


BindingDB Entry DOI: 10.7270/Q2V126TQ
More data for this
Ligand-Target Pair