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Articleid 50029972

Compile data set for download or QSAR
Found 16 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-3/beta-2


(Homo sapiens (Human))		BDBM50081733
PNG
(3-(3-Methyl-isoxazol-5-ylmethylene)-1-aza-bicyclo[...)
Show SMILES Cc1cc(\C=C2/CN3CCC2CC3)on1 |THB:4:5:11.12:9.8,(26.44,-10.99,;26.13,-9.47,;24.73,-8.83,;24.91,-7.3,;23.77,-6.26,;22.3,-6.71,;22.6,-8.11,;21.23,-7.48,;19.68,-8.13,;19.47,-6.75,;20.96,-6.11,;21.02,-4.47,;21.48,-5.59,;26.43,-6.99,;27.19,-8.35,)|
Show InChI InChI=1S/C12H16N2O/c1-9-6-12(15-13-9)7-11-8-14-4-2-10(11)3-5-14/h6-7,10H,2-5,8H2,1H3/b11-7+
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n/an/a 1.90n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory concentration required for in vitro binding affinity to Nicotinic acetylcholine receptor alpha3-beta2 expressed on cell line sf 9 by using...

Bioorg Med Chem Lett 7: 1963-1968 (1997)


Article DOI: 10.1016/S0960-894X(97)00347-8
BindingDB Entry DOI: 10.7270/Q2J67GX6
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-3/beta-2


(Homo sapiens (Human))		BDBM82070
PNG
(CAS_29790-52-1 | NICOTINE-L (BASE) | Nicotine-D sa...)
Show SMILES CN1CCC[C@H]1c1cccnc1 |r|
Show InChI InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1
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n/an/a 3.80n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory concentration required for in vitro binding affinity to Nicotinic acetylcholine receptor alpha3-beta2 expressed on cell line sf 9 by using...

Bioorg Med Chem Lett 7: 1963-1968 (1997)


Article DOI: 10.1016/S0960-894X(97)00347-8
BindingDB Entry DOI: 10.7270/Q2J67GX6
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Neuronal acetylcholine receptor subunit alpha-3/beta-2


(Homo sapiens (Human))		BDBM50083075
PNG
(3-(3-Methyl-isoxazol-5-ylmethylene)-1-aza-bicyclo[...)
Show SMILES Cc1cc(\C=C2\CN3CCC2C3)on1 |THB:4:5:11:9.8|
Show InChI InChI=1S/C11H14N2O/c1-8-4-11(14-12-8)5-10-7-13-3-2-9(10)6-13/h4-5,9H,2-3,6-7H2,1H3/b10-5-
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n/an/a 14n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory concentration required for in vitro binding affinity to Nicotinic acetylcholine receptor alpha3-beta2 expressed on cell line sf 9 by using...

Bioorg Med Chem Lett 7: 1963-1968 (1997)


Article DOI: 10.1016/S0960-894X(97)00347-8
BindingDB Entry DOI: 10.7270/Q2J67GX6
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-3/beta-2


(Homo sapiens (Human))		BDBM50083057
PNG
(3-(3-Methyl-isoxazol-5-ylmethylene)-1-aza-bicyclo[...)
Show SMILES Cc1cc(\C=C2/CN3CCC2C3)on1 |THB:4:5:11:9.8|
Show InChI InChI=1S/C11H14N2O/c1-8-4-11(14-12-8)5-10-7-13-3-2-9(10)6-13/h4-5,9H,2-3,6-7H2,1H3/b10-5+
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n/an/a 15n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory concentration required for in vitro binding affinity to Nicotinic acetylcholine receptor alpha3-beta2 expressed on cell line Sf 9 by using...

Bioorg Med Chem Lett 7: 1963-1968 (1997)


Article DOI: 10.1016/S0960-894X(97)00347-8
BindingDB Entry DOI: 10.7270/Q2J67GX6
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-3/beta-2


(Homo sapiens (Human))		BDBM50035398
PNG
((S)-1-Methyl-2-(3-methyl-isoxazol-5-yl)-pyrrolidin...)
Show SMILES CN1CCC[C@H]1c1cc(C)no1 |r|
Show InChI InChI=1S/C9H14N2O/c1-7-6-9(12-10-7)8-4-3-5-11(8)2/h6,8H,3-5H2,1-2H3/t8-/m0/s1
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n/an/a 62n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory concentration required for in vitro binding affinity to Nicotinic acetylcholine receptor alpha3-beta2 expressed on cell line sf 9 by using...

Bioorg Med Chem Lett 7: 1963-1968 (1997)


Article DOI: 10.1016/S0960-894X(97)00347-8
BindingDB Entry DOI: 10.7270/Q2J67GX6
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-3/beta-2


(Homo sapiens (Human))		BDBM50083076
PNG
(6-(3-Methyl-isoxazol-5-ylmethylene)-1-aza-bicyclo[...)
Show SMILES Cc1cc(\C=C2\CN3CC2CCC3)on1
Show InChI InChI=1S/C12H16N2O/c1-9-5-12(15-13-9)6-11-8-14-4-2-3-10(11)7-14/h5-6,10H,2-4,7-8H2,1H3/b11-6-
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n/an/a 117n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory concentration required for in vitro binding affinity to Nicotinic acetylcholine receptor alpha3-beta2 expressed on cell line sf 9 by using...

Bioorg Med Chem Lett 7: 1963-1968 (1997)


Article DOI: 10.1016/S0960-894X(97)00347-8
BindingDB Entry DOI: 10.7270/Q2J67GX6
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-3/beta-2


(Homo sapiens (Human))		BDBM50083069
PNG
(6-(3-Methyl-isoxazol-5-ylmethylene)-1-aza-bicyclo[...)
Show SMILES Cc1cc(\C=C2/CN3CC2CCC3)on1 |TLB:4:5:8:12.10.11|
Show InChI InChI=1S/C12H16N2O/c1-9-5-12(15-13-9)6-11-8-14-4-2-3-10(11)7-14/h5-6,10H,2-4,7-8H2,1H3/b11-6+
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n/an/a 217n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory concentration required for in vitro binding affinity to Nicotinic acetylcholine receptor alpha3-beta2 expressed on cell line sf 9 by using...

Bioorg Med Chem Lett 7: 1963-1968 (1997)


Article DOI: 10.1016/S0960-894X(97)00347-8
BindingDB Entry DOI: 10.7270/Q2J67GX6
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-3/beta-2


(Homo sapiens (Human))		BDBM50083079
PNG
(3-(3-Methyl-isoxazol-5-ylmethylene)-1-aza-bicyclo[...)
Show SMILES Cc1cc(\C=C2\CN3CCC2CC3)on1 |THB:4:5:11.12:9.8,(13.29,-18.15,;11.87,-18.74,;11.51,-20.23,;9.97,-20.36,;9.64,-21.86,;8.16,-22.32,;8.44,-23.7,;7.07,-23.07,;5.53,-23.73,;5.33,-22.35,;6.81,-21.72,;6.88,-20.07,;7.33,-21.18,;9.38,-18.92,;10.56,-17.93,)|
Show InChI InChI=1S/C12H16N2O/c1-9-6-12(15-13-9)7-11-8-14-4-2-10(11)3-5-14/h6-7,10H,2-5,8H2,1H3/b11-7-
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n/an/a 854n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory concentration required for in vitro binding affinity to Nicotinic acetylcholine receptor alpha3-beta2 expressed on cell line sf 9 by using...

Bioorg Med Chem Lett 7: 1963-1968 (1997)


Article DOI: 10.1016/S0960-894X(97)00347-8
BindingDB Entry DOI: 10.7270/Q2J67GX6
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1/M2/M3/M4/M5


(RAT)		BDBM50083069
PNG
(6-(3-Methyl-isoxazol-5-ylmethylene)-1-aza-bicyclo[...)
Show SMILES Cc1cc(\C=C2/CN3CC2CCC3)on1 |TLB:4:5:8:12.10.11|
Show InChI InChI=1S/C12H16N2O/c1-9-5-12(15-13-9)6-11-8-14-4-2-3-10(11)7-14/h5-6,10H,2-4,7-8H2,1H3/b11-6+
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n/an/a 950n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory concentration required for in vitro binding affinity to cholinergic central muscarinic receptor on rat brain cortex by using [3H]OXO-M

Bioorg Med Chem Lett 7: 1963-1968 (1997)


Article DOI: 10.1016/S0960-894X(97)00347-8
BindingDB Entry DOI: 10.7270/Q2J67GX6
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1/M2/M3/M4/M5


(RAT)		BDBM50081733
PNG
(3-(3-Methyl-isoxazol-5-ylmethylene)-1-aza-bicyclo[...)
Show SMILES Cc1cc(\C=C2/CN3CCC2CC3)on1 |THB:4:5:11.12:9.8,(26.44,-10.99,;26.13,-9.47,;24.73,-8.83,;24.91,-7.3,;23.77,-6.26,;22.3,-6.71,;22.6,-8.11,;21.23,-7.48,;19.68,-8.13,;19.47,-6.75,;20.96,-6.11,;21.02,-4.47,;21.48,-5.59,;26.43,-6.99,;27.19,-8.35,)|
Show InChI InChI=1S/C12H16N2O/c1-9-6-12(15-13-9)7-11-8-14-4-2-10(11)3-5-14/h6-7,10H,2-5,8H2,1H3/b11-7+
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n/an/a 1.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory concentration required for in vitro binding affinity to cholinergic central muscarinic receptor on rat brain cortex by using [3H]OXO-M

Bioorg Med Chem Lett 7: 1963-1968 (1997)


Article DOI: 10.1016/S0960-894X(97)00347-8
BindingDB Entry DOI: 10.7270/Q2J67GX6
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1/M2/M3/M4/M5


(RAT)		BDBM50083057
PNG
(3-(3-Methyl-isoxazol-5-ylmethylene)-1-aza-bicyclo[...)
Show SMILES Cc1cc(\C=C2/CN3CCC2C3)on1 |THB:4:5:11:9.8|
Show InChI InChI=1S/C11H14N2O/c1-8-4-11(14-12-8)5-10-7-13-3-2-9(10)6-13/h4-5,9H,2-3,6-7H2,1H3/b10-5+
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n/an/a 1.20E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory concentration required for in vitro binding affinity to cholinergic central muscarinic receptor on rat brain cortex by using [3H]OXO-M

Bioorg Med Chem Lett 7: 1963-1968 (1997)


Article DOI: 10.1016/S0960-894X(97)00347-8
BindingDB Entry DOI: 10.7270/Q2J67GX6
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1/M2/M3/M4/M5


(RAT)		BDBM50083079
PNG
(3-(3-Methyl-isoxazol-5-ylmethylene)-1-aza-bicyclo[...)
Show SMILES Cc1cc(\C=C2\CN3CCC2CC3)on1 |THB:4:5:11.12:9.8,(13.29,-18.15,;11.87,-18.74,;11.51,-20.23,;9.97,-20.36,;9.64,-21.86,;8.16,-22.32,;8.44,-23.7,;7.07,-23.07,;5.53,-23.73,;5.33,-22.35,;6.81,-21.72,;6.88,-20.07,;7.33,-21.18,;9.38,-18.92,;10.56,-17.93,)|
Show InChI InChI=1S/C12H16N2O/c1-9-6-12(15-13-9)7-11-8-14-4-2-10(11)3-5-14/h6-7,10H,2-5,8H2,1H3/b11-7-
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n/an/a 1.50E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory concentration required for in vitro binding affinity to cholinergic central muscarinic receptor on rat brain cortex by using [3H]OXO-M

Bioorg Med Chem Lett 7: 1963-1968 (1997)


Article DOI: 10.1016/S0960-894X(97)00347-8
BindingDB Entry DOI: 10.7270/Q2J67GX6
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1/M2/M3/M4/M5


(RAT)		BDBM50083076
PNG
(6-(3-Methyl-isoxazol-5-ylmethylene)-1-aza-bicyclo[...)
Show SMILES Cc1cc(\C=C2\CN3CC2CCC3)on1
Show InChI InChI=1S/C12H16N2O/c1-9-5-12(15-13-9)6-11-8-14-4-2-3-10(11)7-14/h5-6,10H,2-4,7-8H2,1H3/b11-6-
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n/an/a 1.70E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory concentration required for in vitro binding affinity to cholinergic central muscarinic receptor on rat brain cortex by using [3H]OXO-M

Bioorg Med Chem Lett 7: 1963-1968 (1997)


Article DOI: 10.1016/S0960-894X(97)00347-8
BindingDB Entry DOI: 10.7270/Q2J67GX6
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1/M2/M3/M4/M5


(RAT)		BDBM50083075
PNG
(3-(3-Methyl-isoxazol-5-ylmethylene)-1-aza-bicyclo[...)
Show SMILES Cc1cc(\C=C2\CN3CCC2C3)on1 |THB:4:5:11:9.8|
Show InChI InChI=1S/C11H14N2O/c1-8-4-11(14-12-8)5-10-7-13-3-2-9(10)6-13/h4-5,9H,2-3,6-7H2,1H3/b10-5-
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n/an/a 2.80E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory concentration required for in vitro binding affinity to cholinergic central muscarinic receptor on rat brain cortex by using [3H]OXO-M

Bioorg Med Chem Lett 7: 1963-1968 (1997)


Article DOI: 10.1016/S0960-894X(97)00347-8
BindingDB Entry DOI: 10.7270/Q2J67GX6
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1/M2/M3/M4/M5


(RAT)		BDBM82070
PNG
(CAS_29790-52-1 | NICOTINE-L (BASE) | Nicotine-D sa...)
Show SMILES CN1CCC[C@H]1c1cccnc1 |r|
Show InChI InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1
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n/an/a 2.80E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory concentration required for in vitro binding affinity to cholinergic central muscarinic receptor on rat brain cortex by using [3H]OXO-M

Bioorg Med Chem Lett 7: 1963-1968 (1997)


Article DOI: 10.1016/S0960-894X(97)00347-8
BindingDB Entry DOI: 10.7270/Q2J67GX6
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1/M2/M3/M4/M5


(RAT)		BDBM50035398
PNG
((S)-1-Methyl-2-(3-methyl-isoxazol-5-yl)-pyrrolidin...)
Show SMILES CN1CCC[C@H]1c1cc(C)no1 |r|
Show InChI InChI=1S/C9H14N2O/c1-7-6-9(12-10-7)8-4-3-5-11(8)2/h6,8H,3-5H2,1-2H3/t8-/m0/s1
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n/an/a 4.40E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory concentration required for in vitro binding affinity to cholinergic central muscarinic receptor on rat brain cortex by using [3H]OXO-M

Bioorg Med Chem Lett 7: 1963-1968 (1997)


Article DOI: 10.1016/S0960-894X(97)00347-8
BindingDB Entry DOI: 10.7270/Q2J67GX6
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%