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Compile Data Set for Download or QSAR

Found 162 hits Enz. Inhib. hit(s) with all data for entry = 57   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM221600
PNG
(US9303045, 87 | US9695195, 87)
Show SMILES CN1C2CCCC1CC(C2)OC(=O)c1cn(CCF)c2ccccc12
Show InChI InChI=1S/C20H25FN2O2/c1-22-14-5-4-6-15(22)12-16(11-14)25-20(24)18-13-23(10-9-21)19-8-3-2-7-17(18)19/h2-3,7-8,13-16H,4-6,9-12H2,1H3
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n/an/a 0.180n/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))
BDBM221544
PNG
(US9303045, 30 | US9695195, 30)
Show SMILES CN1C2CCCC1CC(C2)OC(=O)c1c(Cl)n(CCF)c2ccccc12
Show InChI InChI=1S/C20H24ClFN2O2/c1-23-13-5-4-6-14(23)12-15(11-13)26-20(25)18-16-7-2-3-8-17(16)24(10-9-22)19(18)21/h2-3,7-8,13-15H,4-6,9-12H2,1H3
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n/an/a 0.200n/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))
BDBM221601
PNG
(US9303045, 88 | US9695195, 88)
Show SMILES CN1C2CCCC1CC(C2)OC(=O)c1c(C)n(CCF)c2ccccc12
Show InChI InChI=1S/C21H27FN2O2/c1-14-20(18-8-3-4-9-19(18)24(14)11-10-22)21(25)26-17-12-15-6-5-7-16(13-17)23(15)2/h3-4,8-9,15-17H,5-7,10-13H2,1-2H3
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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=1S/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)
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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))
BDBM221622
PNG
(US9303045, 113 | US9695195, 113)
Show SMILES CN1C2COCC1CC(C2)NC(=O)c1cn(CC(F)F)c2ccccc12
Show InChI InChI=1S/C19H23F2N3O2/c1-23-13-6-12(7-14(23)11-26-10-13)22-19(25)16-8-24(9-18(20)21)17-5-3-2-4-15(16)17/h2-5,8,12-14,18H,6-7,9-11H2,1H3,(H,22,25)
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n/an/a 0.230n/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))
BDBM221572
PNG
(US9303045, 58 | US9695195, 58)
Show SMILES CN1C2COCC1CC(C2)OC(=O)c1cn(CC(F)F)c2ccc(F)cc12
Show InChI InChI=1S/C19H21F3N2O3/c1-23-12-5-14(6-13(23)10-26-9-12)27-19(25)16-7-24(8-18(21)22)17-3-2-11(20)4-15(16)17/h2-4,7,12-14,18H,5-6,8-10H2,1H3
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n/an/a 0.240n/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))
BDBM221624
PNG
(US9303045, 117 | US9303045, 123 | US9695195, 123)
Show SMILES CN1C2COCC1CC(C2)NC(=O)c1cn(-c2cccnn2)c2ccccc12
Show InChI InChI=1S/C21H23N5O2/c1-25-15-9-14(10-16(25)13-28-12-15)23-21(27)18-11-26(20-7-4-8-22-24-20)19-6-3-2-5-17(18)19/h2-8,11,14-16H,9-10,12-13H2,1H3,(H,23,27)
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n/an/a 0.280n/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))
BDBM221610
PNG
(US9303045, 99 | US9695195, 99)
Show SMILES CN1C2COCC1CC(C2)OC(=O)c1cn(c2ccc(F)cc12)S(C)(=O)=O
Show InChI InChI=1S/C18H21FN2O5S/c1-20-12-6-14(7-13(20)10-25-9-12)26-18(22)16-8-21(27(2,23)24)17-4-3-11(19)5-15(16)17/h3-5,8,12-14H,6-7,9-10H2,1-2H3
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n/an/a 0.290n/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))
BDBM221654
PNG
(US9303045, 159 | US9695195, 159)
Show SMILES CN1C2COCC1CC(C2)NC(=O)c1cn(CC#N)c2ccccc12
Show InChI InChI=1S/C19H22N4O2/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,7-9,11-12H2,1H3,(H,21,24)
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n/an/a 0.300n/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))
BDBM221651
PNG
(US9303045, 154 | US9695195, 154)
Show SMILES CN1C2COCC1CC(C2)NC(=O)c1cn(-c2cncn2C)c2ccccc12
Show InChI InChI=1S/C21H25N5O2/c1-24-13-22-9-20(24)26-10-18(17-5-3-4-6-19(17)26)21(27)23-14-7-15-11-28-12-16(8-14)25(15)2/h3-6,9-10,13-16H,7-8,11-12H2,1-2H3,(H,23,27)
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n/an/a 0.330n/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))
BDBM221561
PNG
(US9303045, 47 | US9695195, 47)
Show SMILES CN1C2COCC1CC(C2)OC(=O)c1cn(c2ccccc12)S(C)(=O)=O
Show InChI InChI=1S/C18H22N2O5S/c1-19-12-7-14(8-13(19)11-24-10-12)25-18(21)16-9-20(26(2,22)23)17-6-4-3-5-15(16)17/h3-6,9,12-14H,7-8,10-11H2,1-2H3
PDB

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n/an/a 0.330n/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))
BDBM221624
PNG
(US9303045, 117 | US9303045, 123 | US9695195, 123)
Show SMILES CN1C2COCC1CC(C2)NC(=O)c1cn(-c2cccnn2)c2ccccc12
Show InChI InChI=1S/C21H23N5O2/c1-25-15-9-14(10-16(25)13-28-12-15)23-21(27)18-11-26(20-7-4-8-22-24-20)19-6-3-2-5-17(18)19/h2-8,11,14-16H,9-10,12-13H2,1H3,(H,23,27)
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n/an/a 0.390n/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))
BDBM221627
PNG
(US9303045, 120 | US9695195, 120)
Show SMILES CN1C2COCC1CC(C2)NC(=O)c1cn(-c2cncnc2)c2ccccc12
Show InChI InChI=1S/C21H23N5O2/c1-25-15-6-14(7-16(25)12-28-11-15)24-21(27)19-10-26(17-8-22-13-23-9-17)20-5-3-2-4-18(19)20/h2-5,8-10,13-16H,6-7,11-12H2,1H3,(H,24,27)
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n/an/a 0.390n/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))
BDBM221648
PNG
(US9303045, 147 | US9695195, 147)
Show SMILES CN1C2COCC1CC(C2)NC(=O)c1cn(-c2cscn2)c2ncccc12
Show InChI InChI=1S/C19H21N5O2S/c1-23-13-5-12(6-14(23)9-26-8-13)22-19(25)16-7-24(17-10-27-11-21-17)18-15(16)3-2-4-20-18/h2-4,7,10-14H,5-6,8-9H2,1H3,(H,22,25)
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n/an/a 0.400n/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))
BDBM221626
PNG
(US9303045, 119 | US9695195, 148)
Show SMILES CN1C2COCC1CC(C2)NC(=O)c1cn(-c2cncs2)c2ccccc12
Show InChI InChI=1S/C20H22N4O2S/c1-23-14-6-13(7-15(23)11-26-10-14)22-20(25)17-9-24(19-8-21-12-27-19)18-5-3-2-4-16(17)18/h2-5,8-9,12-15H,6-7,10-11H2,1H3,(H,22,25)
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n/an/a 0.400n/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))
BDBM221535
PNG
(US9303045, 20 | US9695195, 20)
Show SMILES CN1C2COCC1CC(C2)NC(=O)c1nn(CC(F)F)c2ccccc12
Show InChI InChI=1S/C18H22F2N4O2/c1-23-12-6-11(7-13(23)10-26-9-12)21-18(25)17-14-4-2-3-5-15(14)24(22-17)8-16(19)20/h2-5,11-13,16H,6-10H2,1H3,(H,21,25)
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n/an/a 0.400n/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))
BDBM221622
PNG
(US9303045, 113 | US9695195, 113)
Show SMILES CN1C2COCC1CC(C2)NC(=O)c1cn(CC(F)F)c2ccccc12
Show InChI InChI=1S/C19H23F2N3O2/c1-23-13-6-12(7-14(23)11-26-10-13)22-19(25)16-8-24(9-18(20)21)17-5-3-2-4-15(16)17/h2-5,8,12-14,18H,6-7,9-11H2,1H3,(H,22,25)
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n/an/a 0.400n/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))
BDBM221626
PNG
(US9303045, 119 | US9695195, 148)
Show SMILES CN1C2COCC1CC(C2)NC(=O)c1cn(-c2cncs2)c2ccccc12
Show InChI InChI=1S/C20H22N4O2S/c1-23-14-6-13(7-15(23)11-26-10-14)22-20(25)17-9-24(19-8-21-12-27-19)18-5-3-2-4-16(17)18/h2-5,8-9,12-15H,6-7,10-11H2,1H3,(H,22,25)
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n/an/a 0.400n/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=1S/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)
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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))
BDBM221587
PNG
(US9303045, 74 | US9695195, 74)
Show SMILES CN1C2CCC1CC(C2)NC(=O)c1cn(c2ccccc12)S(C)(=O)=O
Show InChI InChI=1S/C18H23N3O3S/c1-20-13-7-8-14(20)10-12(9-13)19-18(22)16-11-21(25(2,23)24)17-6-4-3-5-15(16)17/h3-6,11-14H,7-10H2,1-2H3,(H,19,22)
PDB

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n/an/a 0.420n/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))
BDBM221644
PNG
(US9303045, 143 | US9695195, 143)
Show SMILES O=C(OC1CC2COCC(C1)N2)c1cn(-c2cnsc2)c2ccccc12
Show InChI InChI=1S/C19H19N3O3S/c23-19(25-15-5-12-9-24-10-13(6-15)21-12)17-8-22(14-7-20-26-11-14)18-4-2-1-3-16(17)18/h1-4,7-8,11-13,15,21H,5-6,9-10H2
PDB

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n/an/a 0.420n/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))
BDBM221574
PNG
(US9303045, 60 | US9695195, 60)
Show SMILES CN1C2CCCC1CC(C2)OC(=O)c1cn(CC(F)F)c2ccc(F)cc12
Show InChI InChI=1S/C20H23F3N2O2/c1-24-13-3-2-4-14(24)9-15(8-13)27-20(26)17-10-25(11-19(22)23)18-6-5-12(21)7-16(17)18/h5-7,10,13-15,19H,2-4,8-9,11H2,1H3
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n/an/a 0.440n/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))
BDBM221527
PNG
(US9303045, 12 | US9695195, 12)
Show SMILES CN1C2CCCC1CC(C2)NC(=O)c1nn(CCF)c2ccccc12
Show InChI InChI=1S/C19H25FN4O/c1-23-14-5-4-6-15(23)12-13(11-14)21-19(25)18-16-7-2-3-8-17(16)24(22-18)10-9-20/h2-3,7-8,13-15H,4-6,9-12H2,1H3,(H,21,25)
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n/an/a 0.450n/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))
BDBM221677
PNG
(US9303045, 189 | US9695195, 189)
Show SMILES CN1C2COCC1CC(C2)OC(=O)c1cn(-c2cncnc2)c2ccccc12
Show InChI InChI=1S/C21H22N4O3/c1-24-14-6-17(7-15(24)12-27-11-14)28-21(26)19-10-25(16-8-22-13-23-9-16)20-5-3-2-4-18(19)20/h2-5,8-10,13-15,17H,6-7,11-12H2,1H3
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n/an/a 0.460n/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))
BDBM221577
PNG
(US9303045, 63 | US9695195, 63)
Show SMILES CN1C2COCC1CC(C2)NC(=O)c1cn(CC(F)F)c2ccc(F)cc12
Show InChI InChI=1S/C19H22F3N3O2/c1-24-13-5-12(6-14(24)10-27-9-13)23-19(26)16-7-25(8-18(21)22)17-3-2-11(20)4-15(16)17/h2-4,7,12-14,18H,5-6,8-10H2,1H3,(H,23,26)
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n/an/a 0.490n/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))
BDBM221523
PNG
(US9303045, 7 | US9695195, 7)
Show SMILES CN1C2CCCC1CC(C2)NC(=O)c1nn(CC(F)F)c2ccccc12
Show InChI InChI=1S/C19H24F2N4O/c1-24-13-5-4-6-14(24)10-12(9-13)22-19(26)18-15-7-2-3-8-16(15)25(23-18)11-17(20)21/h2-3,7-8,12-14,17H,4-6,9-11H2,1H3,(H,22,26)
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n/an/a 0.490n/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))
BDBM221550
PNG
(US9303045, 36 | US9695195, 36)
Show SMILES CN1C2COCC1CC(C2)NC(=O)c1cn(c2ccc(F)cc12)S(C)(=O)=O
Show InChI InChI=1S/C18H22FN3O4S/c1-21-13-6-12(7-14(21)10-26-9-13)20-18(23)16-8-22(27(2,24)25)17-4-3-11(19)5-15(16)17/h3-5,8,12-14H,6-7,9-10H2,1-2H3,(H,20,23)
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n/an/a 0.5n/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))
BDBM221530
PNG
(US9303045, 15 | US9695195, 15)
Show SMILES CN1C2CCC1CC(C2)OC(=O)c1c(C)n(CCF)c2ccccc12
Show InChI InChI=1S/C20H25FN2O2/c1-13-19(17-5-3-4-6-18(17)23(13)10-9-21)20(24)25-16-11-14-7-8-15(12-16)22(14)2/h3-6,14-16H,7-12H2,1-2H3
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n/an/a 0.530n/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))
BDBM221570
PNG
(US9303045, 56 | US9695195, 56)
Show SMILES CN1C2CCC1CC(C2)OC(=O)c1cn(CCF)c2ccccc12
Show InChI InChI=1S/C19H23FN2O2/c1-21-13-6-7-14(21)11-15(10-13)24-19(23)17-12-22(9-8-20)18-5-3-2-4-16(17)18/h2-5,12-15H,6-11H2,1H3
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n/an/a 0.530n/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))
BDBM221524
PNG
(US9303045, 112 | US9303045, 8 | US9695195, 112)
Show SMILES CN1C2COCC1CC(C2)NC(=O)c1cn(CC(F)(F)F)c2ccccc12
Show InChI InChI=1S/C19H22F3N3O2/c1-24-13-6-12(7-14(24)10-27-9-13)23-18(26)16-8-25(11-19(20,21)22)17-5-3-2-4-15(16)17/h2-5,8,12-14H,6-7,9-11H2,1H3,(H,23,26)
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n/an/a 0.530n/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))
BDBM221540
PNG
(US9303045, 26 | US9695195, 26)
Show SMILES CN1C2CCC1CC(C2)OC(=O)c1cn(c2ccccc12)S(C)(=O)=O
Show InChI InChI=1S/C18H22N2O4S/c1-19-12-7-8-13(19)10-14(9-12)24-18(21)16-11-20(25(2,22)23)17-6-4-3-5-15(16)17/h3-6,11-14H,7-10H2,1-2H3
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n/an/a 0.540n/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))
BDBM221549
PNG
(US9303045, 35 | US9695195, 35)
Show SMILES CN1C2COCC1CC(C2)NC(=O)c1cn(CC(F)(F)F)c2ccc(F)cc12
Show InChI InChI=1S/C19H21F4N3O2/c1-25-13-5-12(6-14(25)9-28-8-13)24-18(27)16-7-26(10-19(21,22)23)17-3-2-11(20)4-15(16)17/h2-4,7,12-14H,5-6,8-10H2,1H3,(H,24,27)
PDB

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n/an/a 0.540n/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))
BDBM221633
PNG
(US9303045, 129 | US9303045, 130 | US9695195, 130)
Show SMILES CN1C2COCC1CC(C2)NC(=O)c1cn(-c2cnccn2)c2ccccc12
Show InChI InChI=1S/C21H23N5O2/c1-25-15-8-14(9-16(25)13-28-12-15)24-21(27)18-11-26(20-10-22-6-7-23-20)19-5-3-2-4-17(18)19/h2-7,10-11,14-16H,8-9,12-13H2,1H3,(H,24,27)
PDB

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n/an/a 0.550n/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))
BDBM221526
PNG
(US9303045, 10 | US9303045, 111 | US9695195, 111)
Show SMILES CC(C)S(=O)(=O)n1cc(C(=O)NC2CC3COCC(C2)N3C)c2ccccc12
Show InChI InChI=1S/C20H27N3O4S/c1-13(2)28(25,26)23-10-18(17-6-4-5-7-19(17)23)20(24)21-14-8-15-11-27-12-16(9-14)22(15)3/h4-7,10,13-16H,8-9,11-12H2,1-3H3,(H,21,24)
PDB

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n/an/a 0.570n/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))
BDBM221560
PNG
(US9303045, 46 | US9695195, 46)
Show SMILES CN1C2CCCC1CC(C2)NC(=O)c1nn(c2ccccc12)S(C)(=O)=O
Show InChI InChI=1S/C18H24N4O3S/c1-21-13-6-5-7-14(21)11-12(10-13)19-18(23)17-15-8-3-4-9-16(15)22(20-17)26(2,24)25/h3-4,8-9,12-14H,5-7,10-11H2,1-2H3,(H,19,23)
PDB

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n/an/a 0.590n/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))
BDBM98817
PNG
(US9695195, 51)
Show SMILES CN1C2COCC1CC(C2)OC(=O)c1cn(CCF)c2ccccc12
Show InChI InChI=1S/C19H23FN2O3/c1-21-13-8-15(9-14(21)12-24-11-13)25-19(23)17-10-22(7-6-20)18-5-3-2-4-16(17)18/h2-5,10,13-15H,6-9,11-12H2,1H3
PDB

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n/an/a 0.600n/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))
BDBM221662
PNG
(US9303045, 169 | US9695195, 169)
Show SMILES CN1C2COCC1CC(C2)OC(=O)c1cn(-c2ccc(O)nn2)c2ccccc12
Show InChI InChI=1S/C21H22N4O4/c1-24-13-8-15(9-14(24)12-28-11-13)29-21(27)17-10-25(18-5-3-2-4-16(17)18)19-6-7-20(26)23-22-19/h2-7,10,13-15H,8-9,11-12H2,1H3,(H,23,26)
PDB

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n/an/a 0.600n/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))
BDBM221645
PNG
(US9303045, 144 | US9695195, 144)
Show SMILES CN1C2COCC1CC(C2)NC(=O)c1cn(-c2cnsc2)c2ccccc12
Show InChI InChI=1S/C20H22N4O2S/c1-23-14-6-13(7-15(23)11-26-10-14)22-20(25)18-9-24(16-8-21-27-12-16)19-5-3-2-4-17(18)19/h2-5,8-9,12-15H,6-7,10-11H2,1H3,(H,22,25)
PDB

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n/an/a 0.610n/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))
BDBM221633
PNG
(US9303045, 129 | US9303045, 130 | US9695195, 130)
Show SMILES CN1C2COCC1CC(C2)NC(=O)c1cn(-c2cnccn2)c2ccccc12
Show InChI InChI=1S/C21H23N5O2/c1-25-15-8-14(9-16(25)13-28-12-15)24-21(27)18-11-26(20-10-22-6-7-23-20)19-5-3-2-4-17(18)19/h2-7,10-11,14-16H,8-9,12-13H2,1H3,(H,24,27)
PDB

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n/an/a 0.640n/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))
BDBM221602
PNG
(US9303045, 89 | US9695195, 89)
Show SMILES CN1C2CCCC1CC(C2)OC(=O)c1cn(CC(F)(F)F)c2ccc(F)cc12
Show InChI InChI=1S/C20H22F4N2O2/c1-25-13-3-2-4-14(25)9-15(8-13)28-19(27)17-10-26(11-20(22,23)24)18-6-5-12(21)7-16(17)18/h5-7,10,13-15H,2-4,8-9,11H2,1H3
PDB

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n/an/a 0.660n/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))
BDBM221641
PNG
(US9303045, 137 | US9695195, 137)
Show SMILES CN1C2COCC1CC(C2)OC(=O)c1cn(-c2ccc(F)nn2)c2ccccc12
Show InChI InChI=1S/C21H21FN4O3/c1-25-13-8-15(9-14(25)12-28-11-13)29-21(27)17-10-26(18-5-3-2-4-16(17)18)20-7-6-19(22)23-24-20/h2-7,10,13-15H,8-9,11-12H2,1H3
PDB

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n/an/a 0.680n/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))
BDBM221630
PNG
(US9303045, 126 | US9695195, 126)
Show SMILES CN1C2COCC1CC(C2)NC(=O)c1nn(CC(F)(F)F)c2ccccc12
Show InChI InChI=1S/C18H21F3N4O2/c1-24-12-6-11(7-13(24)9-27-8-12)22-17(26)16-14-4-2-3-5-15(14)25(23-16)10-18(19,20)21/h2-5,11-13H,6-10H2,1H3,(H,22,26)
PDB

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n/an/a 0.680n/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))
BDBM221647
PNG
(US9303045, 146 | US9695195, 146)
Show SMILES CN1C2COCC1CC(C2)NC(=O)c1cn(-c2nccs2)c2ncccc12
Show InChI InChI=1S/C19H21N5O2S/c1-23-13-7-12(8-14(23)11-26-10-13)22-18(25)16-9-24(19-21-5-6-27-19)17-15(16)3-2-4-20-17/h2-6,9,12-14H,7-8,10-11H2,1H3,(H,22,25)
PDB

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n/an/a 0.700n/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))
BDBM221548
PNG
(US9303045, 34 | US9695195, 34)
Show SMILES CN1C2CCCC1CC(C2)OC(=O)c1cn(c2ccc(F)cc12)S(C)(=O)=O
Show InChI InChI=1S/C19H23FN2O4S/c1-21-13-4-3-5-14(21)10-15(9-13)26-19(23)17-11-22(27(2,24)25)18-7-6-12(20)8-16(17)18/h6-8,11,13-15H,3-5,9-10H2,1-2H3
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n/an/a 0.740n/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))
BDBM221603
PNG
(US9303045, 90 | US9695195, 90)
Show SMILES CN1C2CCC1CC(C2)NC(=O)c1nn(CC(F)F)c2ccccc12
Show InChI InChI=1S/C18H22F2N4O/c1-23-12-6-7-13(23)9-11(8-12)21-18(25)17-14-4-2-3-5-15(14)24(22-17)10-16(19)20/h2-5,11-13,16H,6-10H2,1H3,(H,21,25)
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n/an/a 0.75n/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))
BDBM221576
PNG
(US9303045, 62 | US9695195, 62)
Show SMILES CN1C2CCC1CC(C2)NC(=O)c1nn(c2ccccc12)S(C)(=O)=O
Show InChI InChI=1S/C17H22N4O3S/c1-20-12-7-8-13(20)10-11(9-12)18-17(22)16-14-5-3-4-6-15(14)21(19-16)25(2,23)24/h3-6,11-13H,7-10H2,1-2H3,(H,18,22)
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n/an/a 0.75n/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))
BDBM221678
PNG
(US9303045, 190 | US9695195, 190)
Show SMILES CN1C2COCC1CC(C2)NC(=O)c1cn(-c2ccnnc2)c2ccccc12
Show InChI InChI=1S/C21H23N5O2/c1-25-16-8-14(9-17(25)13-28-12-16)24-21(27)19-11-26(15-6-7-22-23-10-15)20-5-3-2-4-18(19)20/h2-7,10-11,14,16-17H,8-9,12-13H2,1H3,(H,24,27)
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n/an/a 0.75n/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))
BDBM221655
PNG
(US9303045, 160 | US9695195, 160)
Show SMILES CN1C2COCC1CC(C2)OC(=O)c1cn(CCF)c2ccc(cc12)C#N
Show InChI InChI=1S/C20H22FN3O3/c1-23-14-7-16(8-15(23)12-26-11-14)27-20(25)18-10-24(5-4-21)19-3-2-13(9-22)6-17(18)19/h2-3,6,10,14-16H,4-5,7-8,11-12H2,1H3
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n/an/a 0.75n/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))
BDBM221526
PNG
(US9303045, 10 | US9303045, 111 | US9695195, 111)
Show SMILES CC(C)S(=O)(=O)n1cc(C(=O)NC2CC3COCC(C2)N3C)c2ccccc12
Show InChI InChI=1S/C20H27N3O4S/c1-13(2)28(25,26)23-10-18(17-6-4-5-7-19(17)23)20(24)21-14-8-15-11-27-12-16(9-14)22(15)3/h4-7,10,13-16H,8-9,11-12H2,1-3H3,(H,21,24)
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n/an/a 0.770n/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))
BDBM221554
PNG
(US9303045, 40 | US9695195, 40)
Show SMILES CN1C2CCC1CC(C2)OC(=O)c1cn(CC(F)F)c2ccccc12
Show InChI InChI=1S/C19H22F2N2O2/c1-22-12-6-7-13(22)9-14(8-12)25-19(24)16-10-23(11-18(20)21)17-5-3-2-4-15(16)17/h2-5,10,12-14,18H,6-9,11H2,1H3
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n/an/a 0.780n/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
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