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Compile Data Set for Download or QSAR

Found 54 hits with Last Name = 'myers' and Initial = 'jk'   
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


(Rattus norvegicus (Rat))
BDBM50190788
PNG
(CHEMBL378471 | N-[(3R)-1-azabicyclo[2.2.2]oct-3-yl...)
Show SMILES O=C(N[C@H]1CN2CCC1CC2)c1ccc2occc2c1 |wU:3.2,(-3.91,-15.15,;-3.91,-16.69,;-2.57,-17.45,;-1.24,-16.67,;-1.25,-15.14,;.09,-14.37,;1.43,-15.13,;1.43,-16.67,;.1,-17.45,;-.78,-16.3,;.04,-15.5,;-5.24,-17.46,;-5.23,-19.02,;-6.57,-19.79,;-7.91,-19.02,;-9.37,-19.49,;-10.28,-18.24,;-9.37,-17,;-7.9,-17.48,;-6.58,-16.7,)|
Show InChI InChI=1S/C16H18N2O2/c19-16(13-1-2-15-12(9-13)5-8-20-15)17-14-10-18-6-3-11(14)4-7-18/h1-2,5,8-9,11,14H,3-4,6-7,10H2,(H,17,19)/t14-/m0/s1
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1.60n/an/an/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Displacement of [3H]MLA from alpha7 nAChR in Sprague-Dawley rat brain homogenates


J Med Chem 49: 4425-36 (2006)


Article DOI: 10.1021/jm0602413
BindingDB Entry DOI: 10.7270/Q25B023S
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50190785
PNG
(CHEMBL378349 | N-[(3R)-1-azabicyclo[2.2.2]oct-3-yl...)
Show SMILES O=C(N[C@H]1CN2CCC1CC2)c1ccc2ccsc2c1 |wU:3.2,(28.02,-3.67,;28.02,-5.21,;29.36,-5.97,;30.69,-5.19,;30.68,-3.66,;32.02,-2.89,;33.36,-3.65,;33.36,-5.2,;32.03,-5.97,;31.15,-4.82,;31.97,-4.02,;26.69,-5.98,;26.7,-7.54,;25.35,-8.31,;24.02,-7.54,;22.56,-8.01,;21.65,-6.76,;22.56,-5.52,;24.03,-6,;25.35,-5.22,)|
Show InChI InChI=1S/C16H18N2OS/c19-16(13-2-1-12-5-8-20-15(12)9-13)17-14-10-18-6-3-11(14)4-7-18/h1-2,5,8-9,11,14H,3-4,6-7,10H2,(H,17,19)/t14-/m0/s1
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2.10n/an/an/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Displacement of [3H]MLA from alpha7 nAChR in Sprague-Dawley rat brain homogenates


J Med Chem 49: 4425-36 (2006)


Article DOI: 10.1021/jm0602413
BindingDB Entry DOI: 10.7270/Q25B023S
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50377050
PNG
(CHEMBL403858 | PH-709829)
Show SMILES O=C(N[C@@H]1C[C@H]2CCN(C2)C1)c1cc2ccoc2cn1 |TLB:2:3:9:7.6|
Show InChI InChI=1S/C15H17N3O2/c19-15(13-6-11-2-4-20-14(11)7-16-13)17-12-5-10-1-3-18(8-10)9-12/h2,4,6-7,10,12H,1,3,5,8-9H2,(H,17,19)/t10-,12-/m1/s1
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2.90n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]MLA from alpha-7 nACh receptor in rat brain


Bioorg Med Chem Lett 18: 3611-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.070
BindingDB Entry DOI: 10.7270/Q2KD1ZS9
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50190793
PNG
(CHEMBL268939 | N-[(3R)-1-azabicyclo[2.2.2]oct-3-yl...)
Show SMILES O=C(N[C@H]1CN2CCC1CC2)c1cc2sccc2cn1 |wU:3.2,(26.77,-30.5,;26.77,-32.04,;28.11,-32.81,;29.44,-32.03,;29.43,-30.5,;30.77,-29.72,;32.11,-30.49,;32.11,-32.03,;30.78,-32.8,;29.9,-31.66,;30.72,-30.86,;25.44,-32.82,;24.1,-32.06,;22.78,-32.83,;21.31,-32.36,;20.4,-33.6,;21.31,-34.85,;22.77,-34.37,;24.1,-35.14,;25.45,-34.37,)|
Show InChI InChI=1S/C15H17N3OS/c19-15(12-7-14-11(8-16-12)3-6-20-14)17-13-9-18-4-1-10(13)2-5-18/h3,6-8,10,13H,1-2,4-5,9H2,(H,17,19)/t13-/m0/s1
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5n/an/an/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Displacement of [3H]MLA from alpha7 nAChR in Sprague-Dawley rat brain homogenates


J Med Chem 49: 4425-36 (2006)


Article DOI: 10.1021/jm0602413
BindingDB Entry DOI: 10.7270/Q25B023S
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50377049
PNG
(CHEMBL258031)
Show SMILES O=C(N[C@@H]1C[C@H]2CCN(C2)C1)c1ccc2occc2c1 |TLB:2:3:9:7.6|
Show InChI InChI=1S/C16H18N2O2/c19-16(13-1-2-15-12(8-13)4-6-20-15)17-14-7-11-3-5-18(9-11)10-14/h1-2,4,6,8,11,14H,3,5,7,9-10H2,(H,17,19)/t11-,14-/m1/s1
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6.20n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]MLA from alpha-7 nACh receptor in rat brain


Bioorg Med Chem Lett 18: 3611-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.070
BindingDB Entry DOI: 10.7270/Q2KD1ZS9
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50190791
PNG
(CHEMBL210865 | N-[(3R)-1-azabicyclo[2.2.2]oct-3-yl...)
Show SMILES O=C(N[C@H]1CN2CCC1CC2)c1cc2ccsc2cn1 |wU:3.2,(11.37,-32.25,;11.38,-33.79,;12.72,-34.55,;14.05,-33.78,;14.04,-32.24,;15.38,-31.47,;16.72,-32.24,;16.71,-33.78,;15.39,-34.55,;14.51,-33.4,;15.33,-32.61,;10.05,-34.57,;8.71,-33.8,;7.38,-34.58,;5.92,-34.1,;5.01,-35.35,;5.92,-36.59,;7.38,-36.12,;8.71,-36.89,;10.06,-36.12,)|
Show InChI InChI=1S/C15H17N3OS/c19-15(12-7-11-3-6-20-14(11)8-16-12)17-13-9-18-4-1-10(13)2-5-18/h3,6-8,10,13H,1-2,4-5,9H2,(H,17,19)/t13-/m0/s1
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6.30n/an/an/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Displacement of [3H]MLA from alpha7 nAChR in Sprague-Dawley rat brain homogenates


J Med Chem 49: 4425-36 (2006)


Article DOI: 10.1021/jm0602413
BindingDB Entry DOI: 10.7270/Q25B023S
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50190789
PNG
(CHEMBL208565 | N-[(3R)-1-azabicyclo[2.2.2]oct-3-yl...)
Show SMILES O=C(N[C@H]1CN2CCC1CC2)c1ccc2sccc2c1 |wU:3.2,(11.98,-5.28,;11.99,-6.82,;13.33,-7.58,;14.66,-6.8,;14.65,-5.27,;15.99,-4.5,;17.32,-5.26,;17.32,-6.8,;16,-7.58,;15.12,-6.43,;15.94,-5.63,;10.66,-7.59,;10.66,-9.15,;9.32,-9.92,;7.99,-9.15,;6.52,-9.62,;5.62,-8.37,;6.53,-7.13,;7.99,-7.61,;9.32,-6.83,)|
Show InChI InChI=1S/C16H18N2OS/c19-16(13-1-2-15-12(9-13)5-8-20-15)17-14-10-18-6-3-11(14)4-7-18/h1-2,5,8-9,11,14H,3-4,6-7,10H2,(H,17,19)/t14-/m0/s1
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6.90n/an/an/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Displacement of [3H]MLA from alpha7 nAChR in Sprague-Dawley rat brain homogenates


J Med Chem 49: 4425-36 (2006)


Article DOI: 10.1021/jm0602413
BindingDB Entry DOI: 10.7270/Q25B023S
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50377048
PNG
(CHEMBL403857)
Show SMILES O=C(N[C@@H]1C[C@H]2CCN(C2)C1)c1cc2sccc2cn1 |TLB:2:3:9:7.6|
Show InChI InChI=1S/C15H17N3OS/c19-15(13-6-14-11(7-16-13)2-4-20-14)17-12-5-10-1-3-18(8-10)9-12/h2,4,6-7,10,12H,1,3,5,8-9H2,(H,17,19)/t10-,12-/m1/s1
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7n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]MLA from alpha-7 nACh receptor in rat brain


Bioorg Med Chem Lett 18: 3611-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.070
BindingDB Entry DOI: 10.7270/Q2KD1ZS9
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Homo sapiens (Human))
BDBM50190786
PNG
((R)-N-(quinuclidin-3-yl)furo[2,3-c]pyridine-5-carb...)
Show SMILES O=C(N[C@H]1CN2CCC1CC2)c1cc2ccoc2cn1 |wU:3.2,(-5.16,-23.46,;-5.16,-25,;-3.82,-25.76,;-2.49,-24.99,;-2.5,-23.45,;-1.16,-22.68,;.18,-23.45,;.18,-24.99,;-1.15,-25.76,;-2.03,-24.61,;-1.21,-23.81,;-6.49,-25.78,;-7.83,-25.01,;-9.15,-25.79,;-10.62,-25.31,;-11.52,-26.55,;-10.62,-27.8,;-9.16,-27.33,;-7.82,-28.1,;-6.48,-27.33,)|
Show InChI InChI=1S/C15H17N3O2/c19-15(12-7-11-3-6-20-14(11)8-16-12)17-13-9-18-4-1-10(13)2-5-18/h3,6-8,10,13H,1-2,4-5,9H2,(H,17,19)/t13-/m0/s1
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7n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]MLA from alpha-7 nACh receptor in human IMR32 cells


Bioorg Med Chem Lett 18: 3611-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.070
BindingDB Entry DOI: 10.7270/Q2KD1ZS9
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50190786
PNG
((R)-N-(quinuclidin-3-yl)furo[2,3-c]pyridine-5-carb...)
Show SMILES O=C(N[C@H]1CN2CCC1CC2)c1cc2ccoc2cn1 |wU:3.2,(-5.16,-23.46,;-5.16,-25,;-3.82,-25.76,;-2.49,-24.99,;-2.5,-23.45,;-1.16,-22.68,;.18,-23.45,;.18,-24.99,;-1.15,-25.76,;-2.03,-24.61,;-1.21,-23.81,;-6.49,-25.78,;-7.83,-25.01,;-9.15,-25.79,;-10.62,-25.31,;-11.52,-26.55,;-10.62,-27.8,;-9.16,-27.33,;-7.82,-28.1,;-6.48,-27.33,)|
Show InChI InChI=1S/C15H17N3O2/c19-15(12-7-11-3-6-20-14(11)8-16-12)17-13-9-18-4-1-10(13)2-5-18/h3,6-8,10,13H,1-2,4-5,9H2,(H,17,19)/t13-/m0/s1
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8.80n/an/an/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Displacement of [3H]MLA from alpha7 nAChR in Sprague-Dawley rat brain homogenates


J Med Chem 49: 4425-36 (2006)


Article DOI: 10.1021/jm0602413
BindingDB Entry DOI: 10.7270/Q25B023S
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50190786
PNG
((R)-N-(quinuclidin-3-yl)furo[2,3-c]pyridine-5-carb...)
Show SMILES O=C(N[C@H]1CN2CCC1CC2)c1cc2ccoc2cn1 |wU:3.2,(-5.16,-23.46,;-5.16,-25,;-3.82,-25.76,;-2.49,-24.99,;-2.5,-23.45,;-1.16,-22.68,;.18,-23.45,;.18,-24.99,;-1.15,-25.76,;-2.03,-24.61,;-1.21,-23.81,;-6.49,-25.78,;-7.83,-25.01,;-9.15,-25.79,;-10.62,-25.31,;-11.52,-26.55,;-10.62,-27.8,;-9.16,-27.33,;-7.82,-28.1,;-6.48,-27.33,)|
Show InChI InChI=1S/C15H17N3O2/c19-15(12-7-11-3-6-20-14(11)8-16-12)17-13-9-18-4-1-10(13)2-5-18/h3,6-8,10,13H,1-2,4-5,9H2,(H,17,19)/t13-/m0/s1
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9n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]MLA from alpha-7 nACh receptor in rat brain


Bioorg Med Chem Lett 18: 3611-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.070
BindingDB Entry DOI: 10.7270/Q2KD1ZS9
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Homo sapiens (Human))
BDBM50377050
PNG
(CHEMBL403858 | PH-709829)
Show SMILES O=C(N[C@@H]1C[C@H]2CCN(C2)C1)c1cc2ccoc2cn1 |TLB:2:3:9:7.6|
Show InChI InChI=1S/C15H17N3O2/c19-15(13-6-11-2-4-20-14(11)7-16-13)17-12-5-10-1-3-18(8-10)9-12/h2,4,6-7,10,12H,1,3,5,8-9H2,(H,17,19)/t10-,12-/m1/s1
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9n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]MLA from alpha-7 nACh receptor in human IMR32 cells


Bioorg Med Chem Lett 18: 3611-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.070
BindingDB Entry DOI: 10.7270/Q2KD1ZS9
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50190783
PNG
(CHEMBL379302 | N-[(3R)-1-azabicyclo[2.2.2]oct-3-yl...)
Show SMILES O=C(N[C@H]1CN2CCC1CC2)c1ccc2ccoc2c1 |wU:3.2,(27.6,-12.86,;27.61,-14.4,;28.95,-15.16,;30.28,-14.39,;30.27,-12.85,;31.61,-12.08,;32.95,-12.85,;32.94,-14.39,;31.62,-15.16,;30.74,-14.01,;31.56,-13.22,;26.28,-15.18,;26.29,-16.73,;24.94,-17.5,;23.61,-16.73,;22.15,-17.2,;21.24,-15.96,;22.15,-14.71,;23.61,-15.19,;24.94,-14.41,)|
Show InChI InChI=1S/C16H18N2O2/c19-16(13-2-1-12-5-8-20-15(12)9-13)17-14-10-18-6-3-11(14)4-7-18/h1-2,5,8-9,11,14H,3-4,6-7,10H2,(H,17,19)/t14-/m0/s1
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12.5n/an/an/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Displacement of [3H]MLA from alpha7 nAChR in Sprague-Dawley rat brain homogenates


J Med Chem 49: 4425-36 (2006)


Article DOI: 10.1021/jm0602413
BindingDB Entry DOI: 10.7270/Q25B023S
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50377047
PNG
(CHEMBL404299)
Show SMILES O=C(N[C@@H]1C[C@H]2CCN(C2)C1)c1cc2cccn2cn1 |TLB:2:3:9:7.6|
Show InChI InChI=1S/C15H18N4O/c20-15(14-7-13-2-1-4-19(13)10-16-14)17-12-6-11-3-5-18(8-11)9-12/h1-2,4,7,10-12H,3,5-6,8-9H2,(H,17,20)/t11-,12-/m1/s1
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14n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]MLA from alpha-7 nACh receptor in rat brain


Bioorg Med Chem Lett 18: 3611-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.070
BindingDB Entry DOI: 10.7270/Q2KD1ZS9
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50190784
PNG
(CHEMBL378496 | N-[(3R)-1-azabicyclo[2.2.2]oct-3-yl...)
Show SMILES O=C(N[C@H]1CN2CCC1CC2)c1ccc2OCCc2c1 |wU:3.2,(11.67,-14.82,;11.67,-16.36,;13.01,-17.12,;14.34,-16.35,;14.33,-14.81,;15.67,-14.04,;17.01,-14.81,;17.01,-16.35,;15.68,-17.12,;14.8,-15.97,;15.62,-15.18,;10.34,-17.14,;10.35,-18.69,;9,-19.46,;7.67,-18.69,;6.21,-19.16,;5.3,-17.92,;6.21,-16.67,;7.68,-17.15,;9,-16.37,)|
Show InChI InChI=1S/C16H20N2O2/c19-16(13-1-2-15-12(9-13)5-8-20-15)17-14-10-18-6-3-11(14)4-7-18/h1-2,9,11,14H,3-8,10H2,(H,17,19)/t14-/m0/s1
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15n/an/an/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Displacement of [3H]MLA from alpha7 nAChR in Sprague-Dawley rat brain homogenates


J Med Chem 49: 4425-36 (2006)


Article DOI: 10.1021/jm0602413
BindingDB Entry DOI: 10.7270/Q25B023S
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50377051
PNG
(CHEMBL256578)
Show SMILES Clc1ccc(cc1)C(=O)N[C@@H]1C[C@H]2CCN(C2)C1 |TLB:9:10:16:14.13|
Show InChI InChI=1S/C14H17ClN2O/c15-12-3-1-11(2-4-12)14(18)16-13-7-10-5-6-17(8-10)9-13/h1-4,10,13H,5-9H2,(H,16,18)/t10-,13-/m1/s1
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18n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]MLA from alpha-7 nACh receptor in rat brain


Bioorg Med Chem Lett 18: 3611-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.070
BindingDB Entry DOI: 10.7270/Q2KD1ZS9
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50377053
PNG
(CHEMBL258239)
Show SMILES O=C(N[C@@H]1C[C@H]2CCN(C2)C1)c1ccc2ncsc2c1 |TLB:2:3:9:7.6|
Show InChI InChI=1S/C15H17N3OS/c19-15(11-1-2-13-14(6-11)20-9-16-13)17-12-5-10-3-4-18(7-10)8-12/h1-2,6,9-10,12H,3-5,7-8H2,(H,17,19)/t10-,12-/m1/s1
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21n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]MLA from alpha-7 nACh receptor in rat brain


Bioorg Med Chem Lett 18: 3611-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.070
BindingDB Entry DOI: 10.7270/Q2KD1ZS9
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50161764
PNG
((R)-4-chloro-N-(quinuclidin-3-yl)benzamide | (R)-4...)
Show SMILES Clc1ccc(cc1)C(=O)N[C@H]1CN2CCC1CC2 |r,wU:10.10,TLB:9:10:14.13:16.17,(9.34,-31.61,;10.67,-32.38,;10.67,-33.92,;12,-34.69,;13.35,-33.92,;13.34,-32.37,;12,-31.6,;14.68,-34.69,;16.01,-33.92,;14.68,-36.23,;16.02,-37,;16.46,-35.89,;16.53,-37.53,;15.18,-38.13,;14.9,-39.53,;16.27,-38.89,;17.81,-39.55,;18,-38.17,)|
Show InChI InChI=1S/C14H17ClN2O/c15-12-3-1-11(2-4-12)14(18)16-13-9-17-7-5-10(13)6-8-17/h1-4,10,13H,5-9H2,(H,16,18)/t13-/m0/s1
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24n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]MLA from alpha-7 nACh receptor in rat brain


Bioorg Med Chem Lett 18: 3611-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.070
BindingDB Entry DOI: 10.7270/Q2KD1ZS9
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50161764
PNG
((R)-4-chloro-N-(quinuclidin-3-yl)benzamide | (R)-4...)
Show SMILES Clc1ccc(cc1)C(=O)N[C@H]1CN2CCC1CC2 |r,wU:10.10,TLB:9:10:14.13:16.17,(9.34,-31.61,;10.67,-32.38,;10.67,-33.92,;12,-34.69,;13.35,-33.92,;13.34,-32.37,;12,-31.6,;14.68,-34.69,;16.01,-33.92,;14.68,-36.23,;16.02,-37,;16.46,-35.89,;16.53,-37.53,;15.18,-38.13,;14.9,-39.53,;16.27,-38.89,;17.81,-39.55,;18,-38.17,)|
Show InChI InChI=1S/C14H17ClN2O/c15-12-3-1-11(2-4-12)14(18)16-13-9-17-7-5-10(13)6-8-17/h1-4,10,13H,5-9H2,(H,16,18)/t13-/m0/s1
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24n/an/an/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Displacement of [3H]MLA from alpha7 nAChR in Sprague-Dawley rat brain homogenates


J Med Chem 49: 4425-36 (2006)


Article DOI: 10.1021/jm0602413
BindingDB Entry DOI: 10.7270/Q25B023S
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50161753
PNG
(CHEMBL554984 | N-[(3R)-1-azabicyclo[2.2.2]oct-3-yl...)
Show SMILES Clc1ccc(cc1)C(=O)N[C@H]1CN2CCC1CC2 |wU:10.10,(-6.01,-2.41,;-4.68,-1.64,;-3.35,-2.41,;-2.01,-1.64,;-2.01,-.08,;-3.35,.69,;-4.68,-.08,;-.68,.69,;-.69,2.23,;.66,-.08,;1.99,.69,;1.98,2.23,;3.25,3,;4.04,1.67,;2.55,1.28,;3.32,-.08,;4.65,.69,;4.65,2.23,)|
Show InChI InChI=1S/C14H17ClN2O/c15-12-3-1-11(2-4-12)14(18)16-13-9-17-7-5-10(13)6-8-17/h1-4,10,13H,5-9H2,(H,16,18)/t13-/m0/s1
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27n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of methyllycaconitine (MLA) binding to Nicotinic acetylcholine receptor alpha-7 in rat brain homogenates


J Med Chem 48: 905-8 (2005)


Article DOI: 10.1021/jm049363q
BindingDB Entry DOI: 10.7270/Q2ZC83MF
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50377052
PNG
(CHEMBL257145)
Show SMILES O=C(N[C@@H]1C[C@H]2CCN(C2)C1)c1ccc2OCCOc2c1 |TLB:2:3:9:7.6|
Show InChI InChI=1S/C16H20N2O3/c19-16(17-13-7-11-3-4-18(9-11)10-13)12-1-2-14-15(8-12)21-6-5-20-14/h1-2,8,11,13H,3-7,9-10H2,(H,17,19)/t11-,13-/m1/s1
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29n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]MLA from alpha-7 nACh receptor in rat brain


Bioorg Med Chem Lett 18: 3611-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.070
BindingDB Entry DOI: 10.7270/Q2KD1ZS9
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50190790
PNG
(CHEMBL214195 | N-[(3R)-1-azabicyclo[2.2.2]oct-3-yl...)
Show SMILES O=C(N[C@H]1CN2CCC1CC2)c1cc2occc2cn1 |wU:3.2,(27.35,-21.97,;27.36,-23.51,;28.69,-24.27,;30.02,-23.5,;30.01,-21.96,;31.35,-21.19,;32.69,-21.96,;32.69,-23.5,;31.36,-24.27,;30.48,-23.12,;31.3,-22.32,;26.02,-24.29,;24.68,-23.52,;23.36,-24.3,;21.89,-23.82,;20.99,-25.07,;21.89,-26.31,;23.36,-25.84,;24.69,-26.61,;26.03,-25.84,)|
Show InChI InChI=1S/C15H17N3O2/c19-15(12-7-14-11(8-16-12)3-6-20-14)17-13-9-18-4-1-10(13)2-5-18/h3,6-8,10,13H,1-2,4-5,9H2,(H,17,19)/t13-/m0/s1
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50n/an/an/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Displacement of [3H]MLA from alpha7 nAChR in Sprague-Dawley rat brain homogenates


J Med Chem 49: 4425-36 (2006)


Article DOI: 10.1021/jm0602413
BindingDB Entry DOI: 10.7270/Q25B023S
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50190794
PNG
(CHEMBL211572 | N-[(3R)-1-azabicyclo[2.2.2]oct-3-yl...)
Show SMILES O=C(N[C@H]1CN2CCC1CC2)c1ccc2NCCc2c1 |wU:3.2,(-3.98,-5.4,;-3.98,-6.95,;-2.64,-7.71,;-1.31,-6.93,;-1.32,-5.4,;.02,-4.62,;1.36,-5.39,;1.36,-6.93,;.03,-7.7,;-.85,-6.56,;-.03,-5.76,;-5.31,-7.72,;-5.3,-9.27,;-6.64,-10.05,;-7.97,-9.28,;-9.44,-9.75,;-10.34,-8.5,;-9.44,-7.26,;-7.97,-7.74,;-6.65,-6.96,)|
Show InChI InChI=1S/C16H21N3O/c20-16(13-1-2-14-12(9-13)3-6-17-14)18-15-10-19-7-4-11(15)5-8-19/h1-2,9,11,15,17H,3-8,10H2,(H,18,20)/t15-/m0/s1
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83n/an/an/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Displacement of [3H]MLA from alpha7 nAChR in Sprague-Dawley rat brain homogenates


J Med Chem 49: 4425-36 (2006)


Article DOI: 10.1021/jm0602413
BindingDB Entry DOI: 10.7270/Q25B023S
More data for this
Ligand-Target Pair
Serotonin 3a (5-HT3a)/3b (5-HT3b)/3c (5-HT3c)/3d (5-HT3d)/3e (5-HT3e) receptor


(Homo sapiens (Human))
BDBM50190785
PNG
(CHEMBL378349 | N-[(3R)-1-azabicyclo[2.2.2]oct-3-yl...)
Show SMILES O=C(N[C@H]1CN2CCC1CC2)c1ccc2ccsc2c1 |wU:3.2,(28.02,-3.67,;28.02,-5.21,;29.36,-5.97,;30.69,-5.19,;30.68,-3.66,;32.02,-2.89,;33.36,-3.65,;33.36,-5.2,;32.03,-5.97,;31.15,-4.82,;31.97,-4.02,;26.69,-5.98,;26.7,-7.54,;25.35,-8.31,;24.02,-7.54,;22.56,-8.01,;21.65,-6.76,;22.56,-5.52,;24.03,-6,;25.35,-5.22,)|
Show InChI InChI=1S/C16H18N2OS/c19-16(13-2-1-12-5-8-20-15(12)9-13)17-14-10-18-6-3-11(14)4-7-18/h1-2,5,8-9,11,14H,3-4,6-7,10H2,(H,17,19)/t14-/m0/s1
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174n/an/an/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Binding affinity to 5HT3 receptor


J Med Chem 49: 4425-36 (2006)


Article DOI: 10.1021/jm0602413
BindingDB Entry DOI: 10.7270/Q25B023S
More data for this
Ligand-Target Pair
Serotonin 3a (5-HT3a)/3b (5-HT3b)/3c (5-HT3c)/3d (5-HT3d)/3e (5-HT3e) receptor


(Homo sapiens (Human))
BDBM50190785
PNG
(CHEMBL378349 | N-[(3R)-1-azabicyclo[2.2.2]oct-3-yl...)
Show SMILES O=C(N[C@H]1CN2CCC1CC2)c1ccc2ccsc2c1 |wU:3.2,(28.02,-3.67,;28.02,-5.21,;29.36,-5.97,;30.69,-5.19,;30.68,-3.66,;32.02,-2.89,;33.36,-3.65,;33.36,-5.2,;32.03,-5.97,;31.15,-4.82,;31.97,-4.02,;26.69,-5.98,;26.7,-7.54,;25.35,-8.31,;24.02,-7.54,;22.56,-8.01,;21.65,-6.76,;22.56,-5.52,;24.03,-6,;25.35,-5.22,)|
Show InChI InChI=1S/C16H18N2OS/c19-16(13-2-1-12-5-8-20-15(12)9-13)17-14-10-18-6-3-11(14)4-7-18/h1-2,5,8-9,11,14H,3-4,6-7,10H2,(H,17,19)/t14-/m0/s1
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188n/an/an/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Activity at 5HT3 receptor expressed in SHEP1 cells by FLIPR assay


J Med Chem 49: 4425-36 (2006)


Article DOI: 10.1021/jm0602413
BindingDB Entry DOI: 10.7270/Q25B023S
More data for this
Ligand-Target Pair
Serotonin 3a (5-HT3a)/3b (5-HT3b)/3c (5-HT3c)/3d (5-HT3d)/3e (5-HT3e) receptor


(Homo sapiens (Human))
BDBM50190783
PNG
(CHEMBL379302 | N-[(3R)-1-azabicyclo[2.2.2]oct-3-yl...)
Show SMILES O=C(N[C@H]1CN2CCC1CC2)c1ccc2ccoc2c1 |wU:3.2,(27.6,-12.86,;27.61,-14.4,;28.95,-15.16,;30.28,-14.39,;30.27,-12.85,;31.61,-12.08,;32.95,-12.85,;32.94,-14.39,;31.62,-15.16,;30.74,-14.01,;31.56,-13.22,;26.28,-15.18,;26.29,-16.73,;24.94,-17.5,;23.61,-16.73,;22.15,-17.2,;21.24,-15.96,;22.15,-14.71,;23.61,-15.19,;24.94,-14.41,)|
Show InChI InChI=1S/C16H18N2O2/c19-16(13-2-1-12-5-8-20-15(12)9-13)17-14-10-18-6-3-11(14)4-7-18/h1-2,5,8-9,11,14H,3-4,6-7,10H2,(H,17,19)/t14-/m0/s1
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310n/an/an/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Binding affinity to 5HT3 receptor


J Med Chem 49: 4425-36 (2006)


Article DOI: 10.1021/jm0602413
BindingDB Entry DOI: 10.7270/Q25B023S
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(RAT)
BDBM50377050
PNG
(CHEMBL403858 | PH-709829)
Show SMILES O=C(N[C@@H]1C[C@H]2CCN(C2)C1)c1cc2ccoc2cn1 |TLB:2:3:9:7.6|
Show InChI InChI=1S/C15H17N3O2/c19-15(13-6-11-2-4-20-14(11)7-16-13)17-12-5-10-1-3-18(8-10)9-12/h2,4,6-7,10,12H,1,3,5,8-9H2,(H,17,19)/t10-,12-/m1/s1
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350n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to rat 5HT3 receptor


Bioorg Med Chem Lett 18: 3611-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.070
BindingDB Entry DOI: 10.7270/Q2KD1ZS9
More data for this
Ligand-Target Pair
Serotonin 3a (5-HT3a)/3b (5-HT3b)/3c (5-HT3c)/3d (5-HT3d)/3e (5-HT3e) receptor


(Homo sapiens (Human))
BDBM50190786
PNG
((R)-N-(quinuclidin-3-yl)furo[2,3-c]pyridine-5-carb...)
Show SMILES O=C(N[C@H]1CN2CCC1CC2)c1cc2ccoc2cn1 |wU:3.2,(-5.16,-23.46,;-5.16,-25,;-3.82,-25.76,;-2.49,-24.99,;-2.5,-23.45,;-1.16,-22.68,;.18,-23.45,;.18,-24.99,;-1.15,-25.76,;-2.03,-24.61,;-1.21,-23.81,;-6.49,-25.78,;-7.83,-25.01,;-9.15,-25.79,;-10.62,-25.31,;-11.52,-26.55,;-10.62,-27.8,;-9.16,-27.33,;-7.82,-28.1,;-6.48,-27.33,)|
Show InChI InChI=1S/C15H17N3O2/c19-15(12-7-11-3-6-20-14(11)8-16-12)17-13-9-18-4-1-10(13)2-5-18/h3,6-8,10,13H,1-2,4-5,9H2,(H,17,19)/t13-/m0/s1
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511n/an/an/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Binding affinity to 5HT3 receptor


J Med Chem 49: 4425-36 (2006)


Article DOI: 10.1021/jm0602413
BindingDB Entry DOI: 10.7270/Q25B023S
More data for this
Ligand-Target Pair
Serotonin 3a (5-HT3a)/3b (5-HT3b)/3c (5-HT3c)/3d (5-HT3d)/3e (5-HT3e) receptor


(Homo sapiens (Human))
BDBM50190788
PNG
(CHEMBL378471 | N-[(3R)-1-azabicyclo[2.2.2]oct-3-yl...)
Show SMILES O=C(N[C@H]1CN2CCC1CC2)c1ccc2occc2c1 |wU:3.2,(-3.91,-15.15,;-3.91,-16.69,;-2.57,-17.45,;-1.24,-16.67,;-1.25,-15.14,;.09,-14.37,;1.43,-15.13,;1.43,-16.67,;.1,-17.45,;-.78,-16.3,;.04,-15.5,;-5.24,-17.46,;-5.23,-19.02,;-6.57,-19.79,;-7.91,-19.02,;-9.37,-19.49,;-10.28,-18.24,;-9.37,-17,;-7.9,-17.48,;-6.58,-16.7,)|
Show InChI InChI=1S/C16H18N2O2/c19-16(13-1-2-15-12(9-13)5-8-20-15)17-14-10-18-6-3-11(14)4-7-18/h1-2,5,8-9,11,14H,3-4,6-7,10H2,(H,17,19)/t14-/m0/s1
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580n/an/an/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Activity at 5HT3 receptor expressed in SHEP1 cells by FLIPR assay


J Med Chem 49: 4425-36 (2006)


Article DOI: 10.1021/jm0602413
BindingDB Entry DOI: 10.7270/Q25B023S
More data for this
Ligand-Target Pair
Serotonin 3a (5-HT3a)/3b (5-HT3b)/3c (5-HT3c)/3d (5-HT3d)/3e (5-HT3e) receptor


(Homo sapiens (Human))
BDBM50190786
PNG
((R)-N-(quinuclidin-3-yl)furo[2,3-c]pyridine-5-carb...)
Show SMILES O=C(N[C@H]1CN2CCC1CC2)c1cc2ccoc2cn1 |wU:3.2,(-5.16,-23.46,;-5.16,-25,;-3.82,-25.76,;-2.49,-24.99,;-2.5,-23.45,;-1.16,-22.68,;.18,-23.45,;.18,-24.99,;-1.15,-25.76,;-2.03,-24.61,;-1.21,-23.81,;-6.49,-25.78,;-7.83,-25.01,;-9.15,-25.79,;-10.62,-25.31,;-11.52,-26.55,;-10.62,-27.8,;-9.16,-27.33,;-7.82,-28.1,;-6.48,-27.33,)|
Show InChI InChI=1S/C15H17N3O2/c19-15(12-7-11-3-6-20-14(11)8-16-12)17-13-9-18-4-1-10(13)2-5-18/h3,6-8,10,13H,1-2,4-5,9H2,(H,17,19)/t13-/m0/s1
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628n/an/an/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Activity at 5HT3 receptor expressed in SHEP1 cells by FLIPR assay


J Med Chem 49: 4425-36 (2006)


Article DOI: 10.1021/jm0602413
BindingDB Entry DOI: 10.7270/Q25B023S
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(RAT)
BDBM50190786
PNG
((R)-N-(quinuclidin-3-yl)furo[2,3-c]pyridine-5-carb...)
Show SMILES O=C(N[C@H]1CN2CCC1CC2)c1cc2ccoc2cn1 |wU:3.2,(-5.16,-23.46,;-5.16,-25,;-3.82,-25.76,;-2.49,-24.99,;-2.5,-23.45,;-1.16,-22.68,;.18,-23.45,;.18,-24.99,;-1.15,-25.76,;-2.03,-24.61,;-1.21,-23.81,;-6.49,-25.78,;-7.83,-25.01,;-9.15,-25.79,;-10.62,-25.31,;-11.52,-26.55,;-10.62,-27.8,;-9.16,-27.33,;-7.82,-28.1,;-6.48,-27.33,)|
Show InChI InChI=1S/C15H17N3O2/c19-15(12-7-11-3-6-20-14(11)8-16-12)17-13-9-18-4-1-10(13)2-5-18/h3,6-8,10,13H,1-2,4-5,9H2,(H,17,19)/t13-/m0/s1
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630n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to rat 5HT3 receptor


Bioorg Med Chem Lett 18: 3611-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.070
BindingDB Entry DOI: 10.7270/Q2KD1ZS9
More data for this
Ligand-Target Pair
Serotonin 3a (5-HT3a)/3b (5-HT3b)/3c (5-HT3c)/3d (5-HT3d)/3e (5-HT3e) receptor


(Homo sapiens (Human))
BDBM50190788
PNG
(CHEMBL378471 | N-[(3R)-1-azabicyclo[2.2.2]oct-3-yl...)
Show SMILES O=C(N[C@H]1CN2CCC1CC2)c1ccc2occc2c1 |wU:3.2,(-3.91,-15.15,;-3.91,-16.69,;-2.57,-17.45,;-1.24,-16.67,;-1.25,-15.14,;.09,-14.37,;1.43,-15.13,;1.43,-16.67,;.1,-17.45,;-.78,-16.3,;.04,-15.5,;-5.24,-17.46,;-5.23,-19.02,;-6.57,-19.79,;-7.91,-19.02,;-9.37,-19.49,;-10.28,-18.24,;-9.37,-17,;-7.9,-17.48,;-6.58,-16.7,)|
Show InChI InChI=1S/C16H18N2O2/c19-16(13-1-2-15-12(9-13)5-8-20-15)17-14-10-18-6-3-11(14)4-7-18/h1-2,5,8-9,11,14H,3-4,6-7,10H2,(H,17,19)/t14-/m0/s1
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663n/an/an/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Binding affinity to 5HT3 receptor


J Med Chem 49: 4425-36 (2006)


Article DOI: 10.1021/jm0602413
BindingDB Entry DOI: 10.7270/Q25B023S
More data for this
Ligand-Target Pair
Serotonin 3a (5-HT3a)/3b (5-HT3b)/3c (5-HT3c)/3d (5-HT3d)/3e (5-HT3e) receptor


(Homo sapiens (Human))
BDBM50190783
PNG
(CHEMBL379302 | N-[(3R)-1-azabicyclo[2.2.2]oct-3-yl...)
Show SMILES O=C(N[C@H]1CN2CCC1CC2)c1ccc2ccoc2c1 |wU:3.2,(27.6,-12.86,;27.61,-14.4,;28.95,-15.16,;30.28,-14.39,;30.27,-12.85,;31.61,-12.08,;32.95,-12.85,;32.94,-14.39,;31.62,-15.16,;30.74,-14.01,;31.56,-13.22,;26.28,-15.18,;26.29,-16.73,;24.94,-17.5,;23.61,-16.73,;22.15,-17.2,;21.24,-15.96,;22.15,-14.71,;23.61,-15.19,;24.94,-14.41,)|
Show InChI InChI=1S/C16H18N2O2/c19-16(13-2-1-12-5-8-20-15(12)9-13)17-14-10-18-6-3-11(14)4-7-18/h1-2,5,8-9,11,14H,3-4,6-7,10H2,(H,17,19)/t14-/m0/s1
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962n/an/an/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Activity at 5HT3 receptor expressed in SHEP1 cells by FLIPR assay


J Med Chem 49: 4425-36 (2006)


Article DOI: 10.1021/jm0602413
BindingDB Entry DOI: 10.7270/Q25B023S
More data for this
Ligand-Target Pair
Serotonin 3a (5-HT3a)/3b (5-HT3b) receptor


(Rattus norvegicus-RAT)
BDBM50161753
PNG
(CHEMBL554984 | N-[(3R)-1-azabicyclo[2.2.2]oct-3-yl...)
Show SMILES Clc1ccc(cc1)C(=O)N[C@H]1CN2CCC1CC2 |wU:10.10,(-6.01,-2.41,;-4.68,-1.64,;-3.35,-2.41,;-2.01,-1.64,;-2.01,-.08,;-3.35,.69,;-4.68,-.08,;-.68,.69,;-.69,2.23,;.66,-.08,;1.99,.69,;1.98,2.23,;3.25,3,;4.04,1.67,;2.55,1.28,;3.32,-.08,;4.65,.69,;4.65,2.23,)|
Show InChI InChI=1S/C14H17ClN2O/c15-12-3-1-11(2-4-12)14(18)16-13-9-17-7-5-10(13)6-8-17/h1-4,10,13H,5-9H2,(H,16,18)/t13-/m0/s1
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1.66E+3n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of [3H]GR-65630 binding to 5-hydroxytryptamine 3 receptor from rat brain homogenates


J Med Chem 48: 905-8 (2005)


Article DOI: 10.1021/jm049363q
BindingDB Entry DOI: 10.7270/Q2ZC83MF
More data for this
Ligand-Target Pair
Serotonin 3a (5-HT3a)/3b (5-HT3b)/3c (5-HT3c)/3d (5-HT3d)/3e (5-HT3e) receptor


(Homo sapiens (Human))
BDBM50161764
PNG
((R)-4-chloro-N-(quinuclidin-3-yl)benzamide | (R)-4...)
Show SMILES Clc1ccc(cc1)C(=O)N[C@H]1CN2CCC1CC2 |r,wU:10.10,TLB:9:10:14.13:16.17,(9.34,-31.61,;10.67,-32.38,;10.67,-33.92,;12,-34.69,;13.35,-33.92,;13.34,-32.37,;12,-31.6,;14.68,-34.69,;16.01,-33.92,;14.68,-36.23,;16.02,-37,;16.46,-35.89,;16.53,-37.53,;15.18,-38.13,;14.9,-39.53,;16.27,-38.89,;17.81,-39.55,;18,-38.17,)|
Show InChI InChI=1S/C14H17ClN2O/c15-12-3-1-11(2-4-12)14(18)16-13-9-17-7-5-10(13)6-8-17/h1-4,10,13H,5-9H2,(H,16,18)/t13-/m0/s1
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1.66E+3n/an/an/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Binding affinity to 5HT3 receptor


J Med Chem 49: 4425-36 (2006)


Article DOI: 10.1021/jm0602413
BindingDB Entry DOI: 10.7270/Q25B023S
More data for this
Ligand-Target Pair
Serotonin 3a (5-HT3a)/3b (5-HT3b)/3c (5-HT3c)/3d (5-HT3d)/3e (5-HT3e) receptor


(Homo sapiens (Human))
BDBM50161764
PNG
((R)-4-chloro-N-(quinuclidin-3-yl)benzamide | (R)-4...)
Show SMILES Clc1ccc(cc1)C(=O)N[C@H]1CN2CCC1CC2 |r,wU:10.10,TLB:9:10:14.13:16.17,(9.34,-31.61,;10.67,-32.38,;10.67,-33.92,;12,-34.69,;13.35,-33.92,;13.34,-32.37,;12,-31.6,;14.68,-34.69,;16.01,-33.92,;14.68,-36.23,;16.02,-37,;16.46,-35.89,;16.53,-37.53,;15.18,-38.13,;14.9,-39.53,;16.27,-38.89,;17.81,-39.55,;18,-38.17,)|
Show InChI InChI=1S/C14H17ClN2O/c15-12-3-1-11(2-4-12)14(18)16-13-9-17-7-5-10(13)6-8-17/h1-4,10,13H,5-9H2,(H,16,18)/t13-/m0/s1
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4.54E+3n/an/an/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Activity at 5HT3 receptor expressed in SHEP1 cells by FLIPR assay


J Med Chem 49: 4425-36 (2006)


Article DOI: 10.1021/jm0602413
BindingDB Entry DOI: 10.7270/Q25B023S
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50161764
PNG
((R)-4-chloro-N-(quinuclidin-3-yl)benzamide | (R)-4...)
Show SMILES Clc1ccc(cc1)C(=O)N[C@H]1CN2CCC1CC2 |r,wU:10.10,TLB:9:10:14.13:16.17,(9.34,-31.61,;10.67,-32.38,;10.67,-33.92,;12,-34.69,;13.35,-33.92,;13.34,-32.37,;12,-31.6,;14.68,-34.69,;16.01,-33.92,;14.68,-36.23,;16.02,-37,;16.46,-35.89,;16.53,-37.53,;15.18,-38.13,;14.9,-39.53,;16.27,-38.89,;17.81,-39.55,;18,-38.17,)|
Show InChI InChI=1S/C14H17ClN2O/c15-12-3-1-11(2-4-12)14(18)16-13-9-17-7-5-10(13)6-8-17/h1-4,10,13H,5-9H2,(H,16,18)/t13-/m0/s1
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n/an/a>3.00E+3n/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


J Med Chem 49: 4425-36 (2006)


Article DOI: 10.1021/jm0602413
BindingDB Entry DOI: 10.7270/Q25B023S
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50190788
PNG
(CHEMBL378471 | N-[(3R)-1-azabicyclo[2.2.2]oct-3-yl...)
Show SMILES O=C(N[C@H]1CN2CCC1CC2)c1ccc2occc2c1 |wU:3.2,(-3.91,-15.15,;-3.91,-16.69,;-2.57,-17.45,;-1.24,-16.67,;-1.25,-15.14,;.09,-14.37,;1.43,-15.13,;1.43,-16.67,;.1,-17.45,;-.78,-16.3,;.04,-15.5,;-5.24,-17.46,;-5.23,-19.02,;-6.57,-19.79,;-7.91,-19.02,;-9.37,-19.49,;-10.28,-18.24,;-9.37,-17,;-7.9,-17.48,;-6.58,-16.7,)|
Show InChI InChI=1S/C16H18N2O2/c19-16(13-1-2-15-12(9-13)5-8-20-15)17-14-10-18-6-3-11(14)4-7-18/h1-2,5,8-9,11,14H,3-4,6-7,10H2,(H,17,19)/t14-/m0/s1
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n/an/a 3.60E+3n/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


J Med Chem 49: 4425-36 (2006)


Article DOI: 10.1021/jm0602413
BindingDB Entry DOI: 10.7270/Q25B023S
More data for this
Ligand-Target Pair
Serotonin 3a (5-HT3a)/3b (5-HT3b) receptor


(Rattus norvegicus-RAT)
BDBM50161753
PNG
(CHEMBL554984 | N-[(3R)-1-azabicyclo[2.2.2]oct-3-yl...)
Show SMILES Clc1ccc(cc1)C(=O)N[C@H]1CN2CCC1CC2 |wU:10.10,(-6.01,-2.41,;-4.68,-1.64,;-3.35,-2.41,;-2.01,-1.64,;-2.01,-.08,;-3.35,.69,;-4.68,-.08,;-.68,.69,;-.69,2.23,;.66,-.08,;1.99,.69,;1.98,2.23,;3.25,3,;4.04,1.67,;2.55,1.28,;3.32,-.08,;4.65,.69,;4.65,2.23,)|
Show InChI InChI=1S/C14H17ClN2O/c15-12-3-1-11(2-4-12)14(18)16-13-9-17-7-5-10(13)6-8-17/h1-4,10,13H,5-9H2,(H,16,18)/t13-/m0/s1
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n/an/a 4.54E+3n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Functional antagonism of rat 5-hydroxytryptamine 3 receptor in cell-based FLIPR assay


J Med Chem 48: 905-8 (2005)


Article DOI: 10.1021/jm049363q
BindingDB Entry DOI: 10.7270/Q2ZC83MF
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50434279
PNG
(CHEMBL2386162)
Show SMILES COc1ccc(O[C@@H](CC(C)C)[C@H]2CCNC2)c(C)n1 |r|
Show InChI InChI=1S/C16H26N2O2/c1-11(2)9-15(13-7-8-17-10-13)20-14-5-6-16(19-4)18-12(14)3/h5-6,11,13,15,17H,7-10H2,1-4H3/t13-,15-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Eli Lilly and Company Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)


ACS Med Chem Lett 4: 560-4 (2013)


Article DOI: 10.1021/ml400049p
BindingDB Entry DOI: 10.7270/Q2PG1T39
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50434279
PNG
(CHEMBL2386162)
Show SMILES COc1ccc(O[C@@H](CC(C)C)[C@H]2CCNC2)c(C)n1 |r|
Show InChI InChI=1S/C16H26N2O2/c1-11(2)9-15(13-7-8-17-10-13)20-14-5-6-16(19-4)18-12(14)3/h5-6,11,13,15,17H,7-10H2,1-4H3/t13-,15-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Eli Lilly and Company Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 (unknown origin)


ACS Med Chem Lett 4: 560-4 (2013)


Article DOI: 10.1021/ml400049p
BindingDB Entry DOI: 10.7270/Q2PG1T39
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50434279
PNG
(CHEMBL2386162)
Show SMILES COc1ccc(O[C@@H](CC(C)C)[C@H]2CCNC2)c(C)n1 |r|
Show InChI InChI=1S/C16H26N2O2/c1-11(2)9-15(13-7-8-17-10-13)20-14-5-6-16(19-4)18-12(14)3/h5-6,11,13,15,17H,7-10H2,1-4H3/t13-,15-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Eli Lilly and Company Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)


ACS Med Chem Lett 4: 560-4 (2013)


Article DOI: 10.1021/ml400049p
BindingDB Entry DOI: 10.7270/Q2PG1T39
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50190783
PNG
(CHEMBL379302 | N-[(3R)-1-azabicyclo[2.2.2]oct-3-yl...)
Show SMILES O=C(N[C@H]1CN2CCC1CC2)c1ccc2ccoc2c1 |wU:3.2,(27.6,-12.86,;27.61,-14.4,;28.95,-15.16,;30.28,-14.39,;30.27,-12.85,;31.61,-12.08,;32.95,-12.85,;32.94,-14.39,;31.62,-15.16,;30.74,-14.01,;31.56,-13.22,;26.28,-15.18,;26.29,-16.73,;24.94,-17.5,;23.61,-16.73,;22.15,-17.2,;21.24,-15.96,;22.15,-14.71,;23.61,-15.19,;24.94,-14.41,)|
Show InChI InChI=1S/C16H18N2O2/c19-16(13-2-1-12-5-8-20-15(12)9-13)17-14-10-18-6-3-11(14)4-7-18/h1-2,5,8-9,11,14H,3-4,6-7,10H2,(H,17,19)/t14-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


J Med Chem 49: 4425-36 (2006)


Article DOI: 10.1021/jm0602413
BindingDB Entry DOI: 10.7270/Q25B023S
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50190786
PNG
((R)-N-(quinuclidin-3-yl)furo[2,3-c]pyridine-5-carb...)
Show SMILES O=C(N[C@H]1CN2CCC1CC2)c1cc2ccoc2cn1 |wU:3.2,(-5.16,-23.46,;-5.16,-25,;-3.82,-25.76,;-2.49,-24.99,;-2.5,-23.45,;-1.16,-22.68,;.18,-23.45,;.18,-24.99,;-1.15,-25.76,;-2.03,-24.61,;-1.21,-23.81,;-6.49,-25.78,;-7.83,-25.01,;-9.15,-25.79,;-10.62,-25.31,;-11.52,-26.55,;-10.62,-27.8,;-9.16,-27.33,;-7.82,-28.1,;-6.48,-27.33,)|
Show InChI InChI=1S/C15H17N3O2/c19-15(12-7-11-3-6-20-14(11)8-16-12)17-13-9-18-4-1-10(13)2-5-18/h3,6-8,10,13H,1-2,4-5,9H2,(H,17,19)/t13-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


J Med Chem 49: 4425-36 (2006)


Article DOI: 10.1021/jm0602413
BindingDB Entry DOI: 10.7270/Q25B023S
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-3/beta-4 subunit


(Homo sapiens (Human))
BDBM50190785
PNG
(CHEMBL378349 | N-[(3R)-1-azabicyclo[2.2.2]oct-3-yl...)
Show SMILES O=C(N[C@H]1CN2CCC1CC2)c1ccc2ccsc2c1 |wU:3.2,(28.02,-3.67,;28.02,-5.21,;29.36,-5.97,;30.69,-5.19,;30.68,-3.66,;32.02,-2.89,;33.36,-3.65,;33.36,-5.2,;32.03,-5.97,;31.15,-4.82,;31.97,-4.02,;26.69,-5.98,;26.7,-7.54,;25.35,-8.31,;24.02,-7.54,;22.56,-8.01,;21.65,-6.76,;22.56,-5.52,;24.03,-6,;25.35,-5.22,)|
Show InChI InChI=1S/C16H18N2OS/c19-16(13-2-1-12-5-8-20-15(12)9-13)17-14-10-18-6-3-11(14)4-7-18/h1-2,5,8-9,11,14H,3-4,6-7,10H2,(H,17,19)/t14-/m0/s1
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n/an/a 3.80E+4n/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Inhibition of alpha3beta4 nAChR expressed in SHSY5Y cells by FLIPR assay


J Med Chem 49: 4425-36 (2006)


Article DOI: 10.1021/jm0602413
BindingDB Entry DOI: 10.7270/Q25B023S
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-3/beta-4 subunit


(Homo sapiens (Human))
BDBM50161764
PNG
((R)-4-chloro-N-(quinuclidin-3-yl)benzamide | (R)-4...)
Show SMILES Clc1ccc(cc1)C(=O)N[C@H]1CN2CCC1CC2 |r,wU:10.10,TLB:9:10:14.13:16.17,(9.34,-31.61,;10.67,-32.38,;10.67,-33.92,;12,-34.69,;13.35,-33.92,;13.34,-32.37,;12,-31.6,;14.68,-34.69,;16.01,-33.92,;14.68,-36.23,;16.02,-37,;16.46,-35.89,;16.53,-37.53,;15.18,-38.13,;14.9,-39.53,;16.27,-38.89,;17.81,-39.55,;18,-38.17,)|
Show InChI InChI=1S/C14H17ClN2O/c15-12-3-1-11(2-4-12)14(18)16-13-9-17-7-5-10(13)6-8-17/h1-4,10,13H,5-9H2,(H,16,18)/t13-/m0/s1
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n/an/a>6.00E+4n/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Inhibition of alpha3beta4 nAChR expressed in SHSY5Y cells by FLIPR assay


J Med Chem 49: 4425-36 (2006)


Article DOI: 10.1021/jm0602413
BindingDB Entry DOI: 10.7270/Q25B023S
More data for this
Ligand-Target Pair
Acetylcholine receptor protein alpha chain/beta chain/delta chain /gamma chain


(Homo sapiens (Human))
BDBM50161764
PNG
((R)-4-chloro-N-(quinuclidin-3-yl)benzamide | (R)-4...)
Show SMILES Clc1ccc(cc1)C(=O)N[C@H]1CN2CCC1CC2 |r,wU:10.10,TLB:9:10:14.13:16.17,(9.34,-31.61,;10.67,-32.38,;10.67,-33.92,;12,-34.69,;13.35,-33.92,;13.34,-32.37,;12,-31.6,;14.68,-34.69,;16.01,-33.92,;14.68,-36.23,;16.02,-37,;16.46,-35.89,;16.53,-37.53,;15.18,-38.13,;14.9,-39.53,;16.27,-38.89,;17.81,-39.55,;18,-38.17,)|
Show InChI InChI=1S/C14H17ClN2O/c15-12-3-1-11(2-4-12)14(18)16-13-9-17-7-5-10(13)6-8-17/h1-4,10,13H,5-9H2,(H,16,18)/t13-/m0/s1
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n/an/a>6.00E+4n/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Inhibition of alpha1beta1gammadelta nAChR expressed in TE671cells by FLIPR assay


J Med Chem 49: 4425-36 (2006)


Article DOI: 10.1021/jm0602413
BindingDB Entry DOI: 10.7270/Q25B023S
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-3/beta-4 subunit


(Homo sapiens (Human))
BDBM50190783
PNG
(CHEMBL379302 | N-[(3R)-1-azabicyclo[2.2.2]oct-3-yl...)
Show SMILES O=C(N[C@H]1CN2CCC1CC2)c1ccc2ccoc2c1 |wU:3.2,(27.6,-12.86,;27.61,-14.4,;28.95,-15.16,;30.28,-14.39,;30.27,-12.85,;31.61,-12.08,;32.95,-12.85,;32.94,-14.39,;31.62,-15.16,;30.74,-14.01,;31.56,-13.22,;26.28,-15.18,;26.29,-16.73,;24.94,-17.5,;23.61,-16.73,;22.15,-17.2,;21.24,-15.96,;22.15,-14.71,;23.61,-15.19,;24.94,-14.41,)|
Show InChI InChI=1S/C16H18N2O2/c19-16(13-2-1-12-5-8-20-15(12)9-13)17-14-10-18-6-3-11(14)4-7-18/h1-2,5,8-9,11,14H,3-4,6-7,10H2,(H,17,19)/t14-/m0/s1
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n/an/a 8.10E+4n/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Inhibition of alpha3beta4 nAChR expressed in SHSY5Y cells by FLIPR assay


J Med Chem 49: 4425-36 (2006)


Article DOI: 10.1021/jm0602413
BindingDB Entry DOI: 10.7270/Q25B023S
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-3/beta-4 subunit


(Homo sapiens (Human))
BDBM50190786
PNG
((R)-N-(quinuclidin-3-yl)furo[2,3-c]pyridine-5-carb...)
Show SMILES O=C(N[C@H]1CN2CCC1CC2)c1cc2ccoc2cn1 |wU:3.2,(-5.16,-23.46,;-5.16,-25,;-3.82,-25.76,;-2.49,-24.99,;-2.5,-23.45,;-1.16,-22.68,;.18,-23.45,;.18,-24.99,;-1.15,-25.76,;-2.03,-24.61,;-1.21,-23.81,;-6.49,-25.78,;-7.83,-25.01,;-9.15,-25.79,;-10.62,-25.31,;-11.52,-26.55,;-10.62,-27.8,;-9.16,-27.33,;-7.82,-28.1,;-6.48,-27.33,)|
Show InChI InChI=1S/C15H17N3O2/c19-15(12-7-11-3-6-20-14(11)8-16-12)17-13-9-18-4-1-10(13)2-5-18/h3,6-8,10,13H,1-2,4-5,9H2,(H,17,19)/t13-/m0/s1
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PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Inhibition of alpha3beta4 nAChR expressed in SHSY5Y cells by FLIPR assay


J Med Chem 49: 4425-36 (2006)


Article DOI: 10.1021/jm0602413
BindingDB Entry DOI: 10.7270/Q25B023S
More data for this
Ligand-Target Pair
Acetylcholine receptor protein alpha chain/beta chain/delta chain /gamma chain


(Homo sapiens (Human))
BDBM50190785
PNG
(CHEMBL378349 | N-[(3R)-1-azabicyclo[2.2.2]oct-3-yl...)
Show SMILES O=C(N[C@H]1CN2CCC1CC2)c1ccc2ccsc2c1 |wU:3.2,(28.02,-3.67,;28.02,-5.21,;29.36,-5.97,;30.69,-5.19,;30.68,-3.66,;32.02,-2.89,;33.36,-3.65,;33.36,-5.2,;32.03,-5.97,;31.15,-4.82,;31.97,-4.02,;26.69,-5.98,;26.7,-7.54,;25.35,-8.31,;24.02,-7.54,;22.56,-8.01,;21.65,-6.76,;22.56,-5.52,;24.03,-6,;25.35,-5.22,)|
Show InChI InChI=1S/C16H18N2OS/c19-16(13-2-1-12-5-8-20-15(12)9-13)17-14-10-18-6-3-11(14)4-7-18/h1-2,5,8-9,11,14H,3-4,6-7,10H2,(H,17,19)/t14-/m0/s1
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Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Inhibition of alpha1beta1gammadelta nAChR expressed in TE671cells by FLIPR assay


J Med Chem 49: 4425-36 (2006)


Article DOI: 10.1021/jm0602413
BindingDB Entry DOI: 10.7270/Q25B023S
More data for this
Ligand-Target Pair
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