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BDBM246774 US9550763, Compound I-431

SMILES: NC(=O)CNC(=O)c1cn(Cc2ccc(Cl)cc2)c(Nc2ccc(Oc3cccc(F)n3)cc2)nc1=O

InChI Key: InChIKey=SIMCMBSJZMNNCV-UHFFFAOYSA-N

Data: 1 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 1 hit for monomerid = 246774   
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))
BDBM246774
PNG
(US9550763, Compound I-431)
Show SMILES NC(=O)CNC(=O)c1cn(Cc2ccc(Cl)cc2)c(Nc2ccc(Oc3cccc(F)n3)cc2)nc1=O
Show InChI InChI=1S/C25H20ClFN6O4/c26-16-6-4-15(5-7-16)13-33-14-19(23(35)29-12-21(28)34)24(36)32-25(33)30-17-8-10-18(11-9-17)37-22-3-1-2-20(27)31-22/h1-11,14H,12-13H2,(H2,28,34)(H,29,35)(H,30,32,36)
PDB

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PC cid
PC sid
UniChem
US Patent
n/an/a 44n/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