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BDBM221592 US9303045, 127::US9303045, 79::US9695195, 127

SMILES: CN1C2COCC1CC(C2)NC(=O)c1cn(CCF)c2ccccc12

InChI Key: InChIKey=JTEILSCRSQGWLI-UHFFFAOYNA-N

Data: 4 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 4 hits for monomerid = 221592   
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
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM221592
PNG
(US9303045, 127 | US9303045, 79 | US9695195, 127)
Show SMILES CN1C2COCC1CC(C2)NC(=O)c1cn(CCF)c2ccccc12
Show InChI InChI=1/C19H24FN3O2/c1-22-14-8-13(9-15(22)12-25-11-14)21-19(24)17-10-23(7-6-20)18-5-3-2-4-16(17)18/h2-5,10,13-15H,6-9,11-12H2,1H3,(H,21,24)
PDB

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UniProtKB/SwissProt

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PC cid
PC sid
UniChem
US Patent
n/an/a 0.220n/an/an/an/an/a37



Takeda Pharmaceutical Co., Ltd

US Patent


Assay Description
The 5HT3 antagonist activity of the compounds of the invention was determined by measuring the ability of the compounds to inhibit the calcium flux a...


US Patent US9303045 (2016)


BindingDB Entry DOI: 10.7270/Q2NZ86HD
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM221592
PNG
(US9303045, 127 | US9303045, 79 | US9695195, 127)
Show SMILES CN1C2COCC1CC(C2)NC(=O)c1cn(CCF)c2ccccc12
Show InChI InChI=1/C19H24FN3O2/c1-22-14-8-13(9-15(22)12-25-11-14)21-19(24)17-10-23(7-6-20)18-5-3-2-4-16(17)18/h2-5,10,13-15H,6-9,11-12H2,1H3,(H,21,24)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 0.220n/an/an/an/an/a37



Takeda Pharmaceutical Co., Ltd

US Patent


Assay Description
The 5HT3 antagonist activity of the compounds of the invention was determined by measuring the ability of the compounds to inhibit the calcium flux a...


US Patent US9695195 (2017)


BindingDB Entry DOI: 10.7270/Q28050RV
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM221592
PNG
(US9303045, 127 | US9303045, 79 | US9695195, 127)
Show SMILES CN1C2COCC1CC(C2)NC(=O)c1cn(CCF)c2ccccc12
Show InChI InChI=1/C19H24FN3O2/c1-22-14-8-13(9-15(22)12-25-11-14)21-19(24)17-10-23(7-6-20)18-5-3-2-4-16(17)18/h2-5,10,13-15H,6-9,11-12H2,1H3,(H,21,24)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 0.410n/an/an/an/an/a37



Takeda Pharmaceutical Co., Ltd

US Patent


Assay Description
The 5HT3 antagonist activity of the compounds of the invention was determined by measuring the ability of the compounds to inhibit the calcium flux a...


US Patent US9695195 (2017)


BindingDB Entry DOI: 10.7270/Q28050RV
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM221592
PNG
(US9303045, 127 | US9303045, 79 | US9695195, 127)
Show SMILES CN1C2COCC1CC(C2)NC(=O)c1cn(CCF)c2ccccc12
Show InChI InChI=1/C19H24FN3O2/c1-22-14-8-13(9-15(22)12-25-11-14)21-19(24)17-10-23(7-6-20)18-5-3-2-4-16(17)18/h2-5,10,13-15H,6-9,11-12H2,1H3,(H,21,24)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 0.410n/an/an/an/an/a37



Takeda Pharmaceutical Co., Ltd

US Patent


Assay Description
The 5HT3 antagonist activity of the compounds of the invention was determined by measuring the ability of the compounds to inhibit the calcium flux a...


US Patent US9303045 (2016)


BindingDB Entry DOI: 10.7270/Q2NZ86HD
More data for this
Ligand-Target Pair