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BDBM271621 US10065941, Compound I-122::US9732060, Compound I-122

SMILES: CO[C@@H](Cn1c(=O)[nH]\c(=N/c2ccc(Oc3cccc(F)n3)cc2)n(Cc2ccc(Cl)cc2)c1=O)C(=O)OC

InChI Key: InChIKey=QMOOHOJCOKTWLO-FQEVSTJZSA-N

Data: 2 IC50

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

Found 2 hits for monomerid = 271621   
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
P2X purinoceptor 3


(Homo sapiens (Human))
BDBM271621
PNG
(US10065941, Compound I-122 | US9732060, Compound I...)
Show SMILES CO[C@@H](Cn1c(=O)[nH]\c(=N/c2ccc(Oc3cccc(F)n3)cc2)n(Cc2ccc(Cl)cc2)c1=O)C(=O)OC
Show InChI InChI=1S/C26H23ClFN5O6/c1-37-20(23(34)38-2)15-33-25(35)31-24(32(26(33)36)14-16-6-8-17(27)9-7-16)29-18-10-12-19(13-11-18)39-22-5-3-4-21(28)30-22/h3-13,20H,14-15H2,1-2H3,(H,29,31,35)/t20-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
Article
US Patent
n/an/a 4n/an/an/an/an/an/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 US9732060 (2017)


Article DOI: 10.1021/jm060967z
BindingDB Entry DOI: 10.7270/Q2ZC8506
More data for this
Ligand-Target Pair
p2x3


(Homo sapiens (Human))
BDBM271621
PNG
(US10065941, Compound I-122 | US9732060, Compound I...)
Show SMILES CO[C@@H](Cn1c(=O)[nH]\c(=N/c2ccc(Oc3cccc(F)n3)cc2)n(Cc2ccc(Cl)cc2)c1=O)C(=O)OC
Show InChI InChI=1S/C26H23ClFN5O6/c1-37-20(23(34)38-2)15-33-25(35)31-24(32(26(33)36)14-16-6-8-17(27)9-7-16)29-18-10-12-19(13-11-18)39-22-5-3-4-21(28)30-22/h3-13,20H,14-15H2,1-2H3,(H,29,31,35)/t20-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 4n/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 US10065941 (2018)


BindingDB Entry DOI: 10.7270/Q28P62J8
More data for this
Ligand-Target Pair