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USPatent US9714242

Compile data set for download or QSAR
Found 13 hits of Enzyme Inhibition Constant Data   
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
Neuronal acetylcholine receptor subunit alpha-7


(Rattus norvegicus (Rat))		BDBM125050
PNG
(US8772511, 11 | US9714242, 11)
Show SMILES Fc1cccc(F)c1NC(=O)Nc1ccc2cc(sc2c1)C(=O)N[C@H]1CN2CCC1CC2 |r,wU:24.26,(9.17,.67,;8.4,-.67,;9.17,-2,;8.4,-3.33,;6.86,-3.33,;6.09,-2,;4.55,-2,;6.86,-.67,;6.09,.67,;4.55,.67,;3.78,-.67,;3.78,2,;2.24,2,;1.47,3.33,;-.07,3.33,;-.84,2,;-2.34,1.68,;-2.5,.15,;-1.1,-.48,;-.07,.67,;1.47,.67,;-3.84,-.62,;-3.84,-2.16,;-5.17,.15,;-6.51,-.62,;-6.51,-2.16,;-7.84,-2.93,;-9.17,-2.16,;-9.17,-.62,;-7.84,.15,;-7.07,-1.18,;-8.56,-1.58,)|
Show InChI InChI=1S/C23H22F2N4O2S/c24-16-2-1-3-17(25)21(16)28-23(31)26-15-5-4-14-10-20(32-19(14)11-15)22(30)27-18-12-29-8-6-13(18)7-9-29/h1-5,10-11,13,18H,6-9,12H2,(H,27,30)(H2,26,28,31)/t18-/m0/s1
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 0.400n/an/an/an/an/an/a7.4n/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
The [3H]-methyllycaconitine binding assay is a modification of the method described by Davies et al. in Neuropharmacol, 1999, 38, 679-690.Rat brain t...

US Patent US9714242 (2017)


BindingDB Entry DOI: 10.7270/Q2M61N83
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Rattus norvegicus (Rat))		BDBM125047
PNG
(US8772511, 4 | US9714242, 22)
Show SMILES COc1ccc(NC(=O)Nc2ccc3cc(sc3c2)C(=O)N[C@H]2CN3CCC2CC3)cc1 |r,wU:22.23,(9.94,-4,;8.4,-4,;7.63,-2.67,;6.09,-2.67,;5.32,-1.33,;6.09,,;5.32,1.33,;3.78,1.33,;3.01,,;3.01,2.67,;1.47,2.67,;.7,4,;-.84,4,;-1.61,2.67,;-3.11,2.35,;-3.27,.82,;-1.87,.19,;-.84,1.33,;.7,1.33,;-4.61,.05,;-4.61,-1.49,;-5.94,.82,;-7.28,.05,;-7.28,-1.49,;-8.61,-2.26,;-9.94,-1.49,;-9.94,.05,;-8.61,.82,;-7.84,-.52,;-9.33,-.92,;7.63,,;8.4,-1.33,)|
Show InChI InChI=1S/C24H26N4O3S/c1-31-19-6-4-17(5-7-19)25-24(30)26-18-3-2-16-12-22(32-21(16)13-18)23(29)27-20-14-28-10-8-15(20)9-11-28/h2-7,12-13,15,20H,8-11,14H2,1H3,(H,27,29)(H2,25,26,30)/t20-/m0/s1
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<1n/an/an/an/an/an/a7.4n/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
The [3H]-methyllycaconitine binding assay is a modification of the method described by Davies et al. in Neuropharmacol, 1999, 38, 679-690.Rat brain t...

US Patent US9714242 (2017)


BindingDB Entry DOI: 10.7270/Q2M61N83
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Rattus norvegicus (Rat))		BDBM125047
PNG
(US8772511, 4 | US9714242, 22)
Show SMILES COc1ccc(NC(=O)Nc2ccc3cc(sc3c2)C(=O)N[C@H]2CN3CCC2CC3)cc1 |r,wU:22.23,(9.94,-4,;8.4,-4,;7.63,-2.67,;6.09,-2.67,;5.32,-1.33,;6.09,,;5.32,1.33,;3.78,1.33,;3.01,,;3.01,2.67,;1.47,2.67,;.7,4,;-.84,4,;-1.61,2.67,;-3.11,2.35,;-3.27,.82,;-1.87,.19,;-.84,1.33,;.7,1.33,;-4.61,.05,;-4.61,-1.49,;-5.94,.82,;-7.28,.05,;-7.28,-1.49,;-8.61,-2.26,;-9.94,-1.49,;-9.94,.05,;-8.61,.82,;-7.84,-.52,;-9.33,-.92,;7.63,,;8.4,-1.33,)|
Show InChI InChI=1S/C24H26N4O3S/c1-31-19-6-4-17(5-7-19)25-24(30)26-18-3-2-16-12-22(32-21(16)13-18)23(29)27-20-14-28-10-8-15(20)9-11-28/h2-7,12-13,15,20H,8-11,14H2,1H3,(H,27,29)(H2,25,26,30)/t20-/m0/s1
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 2.10n/an/an/an/an/an/a7.4n/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
The [3H]-methyllycaconitine binding assay is a modification of the method described by Davies et al. in Neuropharmacol, 1999, 38, 679-690.Rat brain t...

US Patent US9714242 (2017)


BindingDB Entry DOI: 10.7270/Q2M61N83
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Rattus norvegicus (Rat))		BDBM125051
PNG
(US8772511, 16 | US9714242, 16)
Show SMILES COc1cccc(NC(=O)Nc2ccc3cc(sc3c2)C(=O)N[C@H]2CN3CCC2CC3)c1 |r,wU:23.24,(10.33,-3.33,;9.56,-2,;8.02,-2,;7.25,-3.33,;5.71,-3.33,;4.94,-2,;5.71,-.67,;4.94,.67,;3.4,.67,;2.63,-.67,;2.63,2,;1.09,2,;.32,3.33,;-1.22,3.33,;-1.99,2,;-3.5,1.68,;-3.66,.15,;-2.25,-.48,;-1.22,.67,;.32,.67,;-4.99,-.62,;-4.99,-2.16,;-6.33,.15,;-7.66,-.62,;-7.66,-2.16,;-8.99,-2.93,;-10.33,-2.16,;-10.33,-.62,;-8.99,.15,;-8.22,-1.18,;-9.71,-1.58,;7.25,-.67,)|
Show InChI InChI=1S/C24H26N4O3S/c1-31-19-4-2-3-17(12-19)25-24(30)26-18-6-5-16-11-22(32-21(16)13-18)23(29)27-20-14-28-9-7-15(20)8-10-28/h2-6,11-13,15,20H,7-10,14H2,1H3,(H,27,29)(H2,25,26,30)/t20-/m0/s1
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 4.30n/an/an/an/an/an/a7.4n/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
The [3H]-methyllycaconitine binding assay is a modification of the method described by Davies et al. in Neuropharmacol, 1999, 38, 679-690.Rat brain t...

US Patent US9714242 (2017)


BindingDB Entry DOI: 10.7270/Q2M61N83
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Rattus norvegicus (Rat))		BDBM125049
PNG
(US8772511, 6 | US9714242, 6)
Show SMILES O=C(Nc1cccc(c1)C#N)Nc1ccc2cc(sc2c1)C(=O)N[C@H]1CN2CCC1CC2 |r,wU:24.26,(2.19,-.67,;2.96,.67,;4.5,.67,;5.27,-.67,;4.5,-2,;5.27,-3.33,;6.81,-3.33,;7.64,-2,;6.81,-.67,;9.18,-2,;10.72,-2,;2.19,2,;.65,2,;-.12,3.33,;-1.66,3.33,;-2.43,2,;-3.93,1.68,;-4.1,.15,;-2.69,-.48,;-1.66,.67,;-.12,.67,;-5.43,-.62,;-5.43,-2.16,;-6.76,.15,;-8.1,-.62,;-8.1,-2.16,;-9.43,-2.93,;-10.76,-2.16,;-10.76,-.62,;-9.43,.15,;-8.66,-1.18,;-10.15,-1.58,)|
Show InChI InChI=1S/C24H23N5O2S/c25-13-15-2-1-3-18(10-15)26-24(31)27-19-5-4-17-11-22(32-21(17)12-19)23(30)28-20-14-29-8-6-16(20)7-9-29/h1-5,10-12,16,20H,6-9,14H2,(H,28,30)(H2,26,27,31)/t20-/m0/s1
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 7.90n/an/an/an/an/an/a7.4n/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
The [3H]-methyllycaconitine binding assay is a modification of the method described by Davies et al. in Neuropharmacol, 1999, 38, 679-690.Rat brain t...

US Patent US9714242 (2017)


BindingDB Entry DOI: 10.7270/Q2M61N83
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Rattus norvegicus (Rat))		BDBM125052
PNG
(US8772511, 21 | US9714242, 21)
Show SMILES O=C(Nc1ccccc1)Nc1cccc2cc(sc12)C(=O)N[C@H]1CN2CCC1CC2 |r,wU:22.24,(4.55,.67,;3.78,-.67,;4.55,-2,;6.09,-2,;6.86,-.67,;8.4,-.67,;9.17,-2,;8.4,-3.33,;6.86,-3.33,;2.24,-.67,;1.47,.67,;2.24,2,;1.47,3.33,;-.07,3.33,;-.84,2,;-2.34,1.68,;-2.5,.15,;-1.1,-.48,;-.07,.67,;-3.84,-.62,;-3.84,-2.16,;-5.17,.15,;-6.51,-.62,;-6.51,-2.16,;-7.84,-2.93,;-9.17,-2.16,;-9.17,-.62,;-7.84,.15,;-7.12,-1.2,;-8.61,-1.6,)|
Show InChI InChI=1S/C23H24N4O2S/c28-22(25-19-14-27-11-9-15(19)10-12-27)20-13-16-5-4-8-18(21(16)30-20)26-23(29)24-17-6-2-1-3-7-17/h1-8,13,15,19H,9-12,14H2,(H,25,28)(H2,24,26,29)/t19-/m0/s1
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 15n/an/an/an/an/an/a7.4n/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
The [3H]-methyllycaconitine binding assay is a modification of the method described by Davies et al. in Neuropharmacol, 1999, 38, 679-690.Rat brain t...

US Patent US9714242 (2017)


BindingDB Entry DOI: 10.7270/Q2M61N83
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Rattus norvegicus (Rat))		BDBM125048
PNG
(US8772511, 5 | US9714242, 5)
Show SMILES O=C(NCCc1ccccc1)Nc1ccc2cc(sc2c1)C(=O)N[C@H]1CN2CCC1CC2 |r,wU:24.26,(2.63,,;3.4,1.33,;4.94,1.33,;5.71,,;7.25,,;8.02,-1.33,;7.25,-2.67,;8.02,-4,;9.56,-4,;10.33,-2.67,;9.56,-1.33,;2.63,2.67,;1.09,2.67,;.32,4,;-1.22,4,;-1.99,2.67,;-3.5,2.35,;-3.66,.82,;-2.25,.19,;-1.22,1.33,;.32,1.33,;-4.99,.05,;-4.99,-1.49,;-6.33,.82,;-7.66,.05,;-7.66,-1.49,;-8.99,-2.26,;-10.33,-1.49,;-10.33,.05,;-8.99,.82,;-8.22,-.52,;-9.71,-.92,)|
Show InChI InChI=1S/C25H28N4O2S/c30-24(28-21-16-29-12-9-18(21)10-13-29)23-14-19-6-7-20(15-22(19)32-23)27-25(31)26-11-8-17-4-2-1-3-5-17/h1-7,14-15,18,21H,8-13,16H2,(H,28,30)(H2,26,27,31)/t21-/m0/s1
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 22n/an/an/an/an/an/a7.4n/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
The [3H]-methyllycaconitine binding assay is a modification of the method described by Davies et al. in Neuropharmacol, 1999, 38, 679-690.Rat brain t...

US Patent US9714242 (2017)


BindingDB Entry DOI: 10.7270/Q2M61N83
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))		BDBM125052
PNG
(US8772511, 21 | US9714242, 21)
Show SMILES O=C(Nc1ccccc1)Nc1cccc2cc(sc12)C(=O)N[C@H]1CN2CCC1CC2 |r,wU:22.24,(4.55,.67,;3.78,-.67,;4.55,-2,;6.09,-2,;6.86,-.67,;8.4,-.67,;9.17,-2,;8.4,-3.33,;6.86,-3.33,;2.24,-.67,;1.47,.67,;2.24,2,;1.47,3.33,;-.07,3.33,;-.84,2,;-2.34,1.68,;-2.5,.15,;-1.1,-.48,;-.07,.67,;-3.84,-.62,;-3.84,-2.16,;-5.17,.15,;-6.51,-.62,;-6.51,-2.16,;-7.84,-2.93,;-9.17,-2.16,;-9.17,-.62,;-7.84,.15,;-7.12,-1.2,;-8.61,-1.6,)|
Show InChI InChI=1S/C23H24N4O2S/c28-22(25-19-14-27-11-9-15(19)10-12-27)20-13-16-5-4-8-18(21(16)30-20)26-23(29)24-17-6-2-1-3-7-17/h1-8,13,15,19H,9-12,14H2,(H,25,28)(H2,24,26,29)/t19-/m0/s1
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 1.60E+3n/an/an/an/an/an/a7.4n/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
Membranes from HEK293 cells which express recombinant human 5-HT3 receptor (RB-HS3, Receptor Biology, Inc., MD, USA) are diluted in accordance with t...

US Patent US9714242 (2017)


BindingDB Entry DOI: 10.7270/Q2M61N83
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))		BDBM125049
PNG
(US8772511, 6 | US9714242, 6)
Show SMILES O=C(Nc1cccc(c1)C#N)Nc1ccc2cc(sc2c1)C(=O)N[C@H]1CN2CCC1CC2 |r,wU:24.26,(2.19,-.67,;2.96,.67,;4.5,.67,;5.27,-.67,;4.5,-2,;5.27,-3.33,;6.81,-3.33,;7.64,-2,;6.81,-.67,;9.18,-2,;10.72,-2,;2.19,2,;.65,2,;-.12,3.33,;-1.66,3.33,;-2.43,2,;-3.93,1.68,;-4.1,.15,;-2.69,-.48,;-1.66,.67,;-.12,.67,;-5.43,-.62,;-5.43,-2.16,;-6.76,.15,;-8.1,-.62,;-8.1,-2.16,;-9.43,-2.93,;-10.76,-2.16,;-10.76,-.62,;-9.43,.15,;-8.66,-1.18,;-10.15,-1.58,)|
Show InChI InChI=1S/C24H23N5O2S/c25-13-15-2-1-3-18(10-15)26-24(31)27-19-5-4-17-11-22(32-21(17)12-19)23(30)28-20-14-29-8-6-16(20)7-9-29/h1-5,10-12,16,20H,6-9,14H2,(H,28,30)(H2,26,27,31)/t20-/m0/s1
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 1.70E+3n/an/an/an/an/an/a7.4n/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
Membranes from HEK293 cells which express recombinant human 5-HT3 receptor (RB-HS3, Receptor Biology, Inc., MD, USA) are diluted in accordance with t...

US Patent US9714242 (2017)


BindingDB Entry DOI: 10.7270/Q2M61N83
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))		BDBM125051
PNG
(US8772511, 16 | US9714242, 16)
Show SMILES COc1cccc(NC(=O)Nc2ccc3cc(sc3c2)C(=O)N[C@H]2CN3CCC2CC3)c1 |r,wU:23.24,(10.33,-3.33,;9.56,-2,;8.02,-2,;7.25,-3.33,;5.71,-3.33,;4.94,-2,;5.71,-.67,;4.94,.67,;3.4,.67,;2.63,-.67,;2.63,2,;1.09,2,;.32,3.33,;-1.22,3.33,;-1.99,2,;-3.5,1.68,;-3.66,.15,;-2.25,-.48,;-1.22,.67,;.32,.67,;-4.99,-.62,;-4.99,-2.16,;-6.33,.15,;-7.66,-.62,;-7.66,-2.16,;-8.99,-2.93,;-10.33,-2.16,;-10.33,-.62,;-8.99,.15,;-8.22,-1.18,;-9.71,-1.58,;7.25,-.67,)|
Show InChI InChI=1S/C24H26N4O3S/c1-31-19-4-2-3-17(12-19)25-24(30)26-18-6-5-16-11-22(32-21(16)13-18)23(29)27-20-14-28-9-7-15(20)8-10-28/h2-6,11-13,15,20H,7-10,14H2,1H3,(H,27,29)(H2,25,26,30)/t20-/m0/s1
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 2.10E+3n/an/an/an/an/an/a7.4n/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
Membranes from HEK293 cells which express recombinant human 5-HT3 receptor (RB-HS3, Receptor Biology, Inc., MD, USA) are diluted in accordance with t...

US Patent US9714242 (2017)


BindingDB Entry DOI: 10.7270/Q2M61N83
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))		BDBM125050
PNG
(US8772511, 11 | US9714242, 11)
Show SMILES Fc1cccc(F)c1NC(=O)Nc1ccc2cc(sc2c1)C(=O)N[C@H]1CN2CCC1CC2 |r,wU:24.26,(9.17,.67,;8.4,-.67,;9.17,-2,;8.4,-3.33,;6.86,-3.33,;6.09,-2,;4.55,-2,;6.86,-.67,;6.09,.67,;4.55,.67,;3.78,-.67,;3.78,2,;2.24,2,;1.47,3.33,;-.07,3.33,;-.84,2,;-2.34,1.68,;-2.5,.15,;-1.1,-.48,;-.07,.67,;1.47,.67,;-3.84,-.62,;-3.84,-2.16,;-5.17,.15,;-6.51,-.62,;-6.51,-2.16,;-7.84,-2.93,;-9.17,-2.16,;-9.17,-.62,;-7.84,.15,;-7.07,-1.18,;-8.56,-1.58,)|
Show InChI InChI=1S/C23H22F2N4O2S/c24-16-2-1-3-17(25)21(16)28-23(31)26-15-5-4-14-10-20(32-19(14)11-15)22(30)27-18-12-29-8-6-13(18)7-9-29/h1-5,10-11,13,18H,6-9,12H2,(H,27,30)(H2,26,28,31)/t18-/m0/s1
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 5.50E+3n/an/an/an/an/an/a7.4n/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
Membranes from HEK293 cells which express recombinant human 5-HT3 receptor (RB-HS3, Receptor Biology, Inc., MD, USA) are diluted in accordance with t...

US Patent US9714242 (2017)


BindingDB Entry DOI: 10.7270/Q2M61N83
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))		BDBM264253
PNG
(N-[(3R)-1-Azabicyclo[2.2.2]oct-3-yl]-6-({[(3,4,5-t...)
Show SMILES COc1cc(NC(=O)Nc2ccc3cc(sc3c2)C(=O)N[C@H]2CN3CCC2CC3)cc(OC)c1OC |r,wU:21.22,(10.34,.06,;9.55,-1.31,;8.01,-1.31,;7.24,.02,;5.7,.02,;4.93,1.36,;3.39,1.36,;2.62,.02,;2.62,2.69,;1.08,2.69,;.31,4.02,;-1.23,4.02,;-2,2.69,;-3.51,2.37,;-3.67,.84,;-2.27,.21,;-1.23,1.36,;.31,1.36,;-5.01,.07,;-5.01,-1.47,;-6.34,.84,;-7.67,.07,;-7.67,-1.47,;-9.01,-2.24,;-10.34,-1.47,;-10.34,.07,;-9.01,.84,;-8.24,-.5,;-9.72,-.9,;4.93,-1.31,;5.7,-2.65,;4.9,-4.02,;3.31,-4.02,;7.24,-2.65,;8.03,-4.02,;9.62,-4.02,)|
Show InChI InChI=1S/C26H30N4O5S/c1-33-20-11-18(12-21(34-2)24(20)35-3)28-26(32)27-17-5-4-16-10-23(36-22(16)13-17)25(31)29-19-14-30-8-6-15(19)7-9-30/h4-5,10-13,15,19H,6-9,14H2,1-3H3,(H,29,31)(H2,27,28,32)/t19-/m0/s1
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US Patent
 6.90E+3n/an/an/an/an/an/a7.4n/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
Membranes from HEK293 cells which express recombinant human 5-HT3 receptor (RB-HS3, Receptor Biology, Inc., MD, USA) are diluted in accordance with t...

US Patent US9714242 (2017)


BindingDB Entry DOI: 10.7270/Q2M61N83
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))		BDBM125048
PNG
(US8772511, 5 | US9714242, 5)
Show SMILES O=C(NCCc1ccccc1)Nc1ccc2cc(sc2c1)C(=O)N[C@H]1CN2CCC1CC2 |r,wU:24.26,(2.63,,;3.4,1.33,;4.94,1.33,;5.71,,;7.25,,;8.02,-1.33,;7.25,-2.67,;8.02,-4,;9.56,-4,;10.33,-2.67,;9.56,-1.33,;2.63,2.67,;1.09,2.67,;.32,4,;-1.22,4,;-1.99,2.67,;-3.5,2.35,;-3.66,.82,;-2.25,.19,;-1.22,1.33,;.32,1.33,;-4.99,.05,;-4.99,-1.49,;-6.33,.82,;-7.66,.05,;-7.66,-1.49,;-8.99,-2.26,;-10.33,-1.49,;-10.33,.05,;-8.99,.82,;-8.22,-.52,;-9.71,-.92,)|
Show InChI InChI=1S/C25H28N4O2S/c30-24(28-21-16-29-12-9-18(21)10-13-29)23-14-19-6-7-20(15-22(19)32-23)27-25(31)26-11-8-17-4-2-1-3-5-17/h1-7,14-15,18,21H,8-13,16H2,(H,28,30)(H2,26,27,31)/t21-/m0/s1
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Similars
US Patent
 1.20E+4n/an/an/an/an/an/a7.4n/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
Membranes from HEK293 cells which express recombinant human 5-HT3 receptor (RB-HS3, Receptor Biology, Inc., MD, USA) are diluted in accordance with t...

US Patent US9714242 (2017)


BindingDB Entry DOI: 10.7270/Q2M61N83
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%