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Patent code US8691840

Compile Data Set for Download or QSAR
Found 5 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))		BDBM119804
PNG
(US8691840, 7)
Show SMILES NS(=O)(=O)c1ccc(cc1)-c1ccc(NC(=O)[C@H]2CN3CCC2CC3)cc1 |r,wU:17.17,(8,3.85,;6.67,3.08,;8,2.31,;6.67,4.62,;5.33,2.31,;5.33,.77,;4,,;2.67,.77,;2.67,2.31,;4,3.08,;1.33,,;1.33,-1.54,;,-2.31,;-1.33,-1.54,;-2.67,-2.31,;-4,-1.54,;-4,,;-5.33,-2.31,;-5.33,-3.85,;-6.67,-4.62,;-8,-3.85,;-8,-2.31,;-6.67,-1.54,;-5.9,-2.87,;-7.39,-3.27,;-1.33,,;,.77,)|
Show InChI InChI=1S/C20H23N3O3S/c21-27(25,26)18-7-3-15(4-8-18)14-1-5-17(6-2-14)22-20(24)19-13-23-11-9-16(19)10-12-23/h1-8,16,19H,9-13H2,(H,22,24)(H2,21,25,26)/t19-/m0/s1
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US Patent
<1<-47.1n/an/an/an/an/a7.40



Bayer Intellectual Property GmbH

US Patent


Assay Description
The [3H]-methyllycaconitine binding assay is a modification of the method described by Davies et al. (Neuropharmacol. 1999, 38, 679-690). The P2 pell...

US Patent US8691840 (2014)


BindingDB Entry DOI: 10.7270/Q2M32TFR
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Rattus norvegicus (Rat))		BDBM119803
PNG
(US8691840, 5)
Show SMILES O=C(Nc1ccc(cc1)-c1ccc(NS(=O)(=O)c2ccccc2)cc1)[C@H]1CN2CCC1CC2 |r,wU:25.27,(-6,.77,;-6,-.77,;-4.67,-1.54,;-3.33,-.77,;-2,-1.54,;-.67,-.77,;-.67,.77,;-2,1.54,;-3.33,.77,;.67,1.54,;2,.77,;3.33,1.54,;3.33,3.08,;4.67,3.85,;6,3.08,;7.34,3.85,;6,1.54,;7.34,2.31,;7.34,.77,;8.67,,;10,.77,;10,2.31,;8.67,3.08,;2,3.85,;.67,3.08,;-7.34,-1.54,;-7.34,-3.08,;-8.67,-3.85,;-10,-3.08,;-10,-1.54,;-8.67,-.77,;-7.9,-2.1,;-9.39,-2.5,)|
Show InChI InChI=1S/C26H27N3O3S/c30-26(25-18-29-16-14-21(25)15-17-29)27-22-10-6-19(7-11-22)20-8-12-23(13-9-20)28-33(31,32)24-4-2-1-3-5-24/h1-13,21,25,28H,14-18H2,(H,27,30)/t25-/m0/s1
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US Patent
<1<-47.1n/an/an/an/an/a7.40



Bayer Intellectual Property GmbH

US Patent


Assay Description
The [3H]-methyllycaconitine binding assay is a modification of the method described by Davies et al. (Neuropharmacol. 1999, 38, 679-690). The P2 pell...

US Patent US8691840 (2014)


BindingDB Entry DOI: 10.7270/Q2M32TFR
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Rattus norvegicus (Rat))		BDBM119802
PNG
(US8691840, 2)
Show SMILES CS(=O)(=O)Nc1ccc(cc1)-c1ccc(NC(=O)[C@H]2CN3CCC2CC3)cc1 |r,wU:18.18,(8.67,2.31,;7.34,3.08,;8.67,3.85,;7.34,1.54,;6,3.85,;4.67,3.08,;4.67,1.54,;3.33,.77,;2,1.54,;2,3.08,;3.33,3.85,;.67,.77,;.67,-.77,;-.67,-1.54,;-2,-.77,;-3.33,-1.54,;-4.67,-.77,;-4.67,.77,;-6,-1.54,;-6,-3.08,;-7.34,-3.85,;-8.67,-3.08,;-8.67,-1.54,;-7.34,-.77,;-6.57,-2.1,;-8.05,-2.5,;-2,.77,;-.67,1.54,)|
Show InChI InChI=1S/C21H25N3O3S/c1-28(26,27)23-19-8-4-16(5-9-19)15-2-6-18(7-3-15)22-21(25)20-14-24-12-10-17(20)11-13-24/h2-9,17,20,23H,10-14H2,1H3,(H,22,25)/t20-/m0/s1
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 2 -45.5n/an/an/an/an/a7.40



Bayer Intellectual Property GmbH

US Patent


Assay Description
The [3H]-methyllycaconitine binding assay is a modification of the method described by Davies et al. (Neuropharmacol. 1999, 38, 679-690). The P2 pell...

US Patent US8691840 (2014)


BindingDB Entry DOI: 10.7270/Q2M32TFR
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Rattus norvegicus (Rat))		BDBM119805
PNG
(US8691840, 11)
Show SMILES O=C(NC1CCCC1)Nc1ccc(cc1)-c1ccc(NC(=O)[C@H]2CN3CCC2CC3)cc1 |r,wU:22.23,(5.48,1.54,;5.48,3.08,;6.82,3.85,;8.15,3.08,;8.15,1.54,;9.62,1.06,;10.52,2.31,;9.62,3.56,;4.15,3.85,;2.82,3.08,;2.82,1.54,;1.48,.77,;.15,1.54,;.15,3.08,;1.48,3.85,;-1.18,.77,;-1.18,-.77,;-2.52,-1.54,;-3.85,-.77,;-5.19,-1.54,;-6.52,-.77,;-6.52,.77,;-7.85,-1.54,;-7.85,-3.08,;-9.19,-3.85,;-10.52,-3.08,;-10.52,-1.54,;-9.19,-.77,;-8.42,-2.1,;-9.9,-2.5,;-3.85,.77,;-2.52,1.54,)|
Show InChI InChI=1S/C26H32N4O2/c31-25(24-17-30-15-13-20(24)14-16-30)27-22-9-5-18(6-10-22)19-7-11-23(12-8-19)29-26(32)28-21-3-1-2-4-21/h5-12,20-21,24H,1-4,13-17H2,(H,27,31)(H2,28,29,32)/t24-/m0/s1
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 16 -40.8n/an/an/an/an/a7.40



Bayer Intellectual Property GmbH

US Patent


Assay Description
The [3H]-methyllycaconitine binding assay is a modification of the method described by Davies et al. (Neuropharmacol. 1999, 38, 679-690). The P2 pell...

US Patent US8691840 (2014)


BindingDB Entry DOI: 10.7270/Q2M32TFR
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Rattus norvegicus (Rat))		BDBM119806
PNG
(US8691840, 15)
Show SMILES Fc1cccc(c1)C(=O)Nc1ccc(cc1)-c1ccc(NC(=O)[C@H]2CN3CCC2CC3)cc1 |r,wU:23.24,(10.67,1.93,;9.34,2.7,;9.34,4.24,;8,5.01,;6.67,4.24,;6.67,2.7,;8,1.93,;5.33,1.93,;5.33,.39,;4,2.7,;2.67,1.93,;2.67,.39,;1.33,-.39,;,.39,;,1.93,;1.33,2.7,;-1.33,-.39,;-1.33,-1.93,;-2.67,-2.7,;-4,-1.93,;-5.33,-2.7,;-6.67,-1.93,;-6.67,-.39,;-8,-2.7,;-8,-4.24,;-9.34,-5.01,;-10.67,-4.24,;-10.67,-2.7,;-9.34,-1.93,;-8.57,-3.26,;-10.05,-3.66,;-4,-.39,;-2.67,.39,)|
Show InChI InChI=1S/C27H26FN3O2/c28-22-3-1-2-21(16-22)26(32)29-23-8-4-18(5-9-23)19-6-10-24(11-7-19)30-27(33)25-17-31-14-12-20(25)13-15-31/h1-11,16,20,25H,12-15,17H2,(H,29,32)(H,30,33)/t25-/m0/s1
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 27 -39.6n/an/an/an/an/a7.40



Bayer Intellectual Property GmbH

US Patent


Assay Description
The [3H]-methyllycaconitine binding assay is a modification of the method described by Davies et al. (Neuropharmacol. 1999, 38, 679-690). The P2 pell...

US Patent US8691840 (2014)


BindingDB Entry DOI: 10.7270/Q2M32TFR
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%