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PubMed code 22928944

Compile data set for download or QSAR
Found 12 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
Acetylcholine-binding protein


(Lymnaea stagnalis)
BDBM50382466
PNG
(CHEMBL2024087)
Show SMILES OCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1 |r|
Show InChI InChI=1S/C14H20N2O2/c17-4-2-10-6-14(10)11-5-13(8-15-7-11)18-9-12-1-3-16-12/h5,7-8,10,12,14,16-17H,1-4,6,9H2/t10-,12-,14-/m0/s1
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12.8n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from Lymnaea stagnalis AChBP


J Med Chem 55: 8028-37 (2012)


Article DOI: 10.1021/jm3008739
BindingDB Entry DOI: 10.7270/Q2NC62BW
More data for this
Ligand-Target Pair
Acetylcholine-binding protein


(Lymnaea stagnalis)
BDBM50382467
PNG
(CHEMBL2024089)
Show SMILES CNC(=O)OCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1 |r|
Show InChI InChI=1S/C16H23N3O3/c1-17-16(20)21-5-3-11-7-15(11)12-6-14(9-18-8-12)22-10-13-2-4-19-13/h6,8-9,11,13,15,19H,2-5,7,10H2,1H3,(H,17,20)/t11-,13-,15-/m0/s1
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22n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from Lymnaea stagnalis AChBP


J Med Chem 55: 8028-37 (2012)


Article DOI: 10.1021/jm3008739
BindingDB Entry DOI: 10.7270/Q2NC62BW
More data for this
Ligand-Target Pair
Acetylcholine-binding protein


(Lymnaea stagnalis)
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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496n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from Lymnaea stagnalis AChBP


J Med Chem 55: 8028-37 (2012)


Article DOI: 10.1021/jm3008739
BindingDB Entry DOI: 10.7270/Q2NC62BW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Soluble acetylcholine receptor


(Aplysia Californica)
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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598n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from Aplysia californica AChBP


J Med Chem 55: 8028-37 (2012)


Article DOI: 10.1021/jm3008739
BindingDB Entry DOI: 10.7270/Q2NC62BW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Soluble acetylcholine receptor


(Aplysia Californica)
BDBM50382466
PNG
(CHEMBL2024087)
Show SMILES OCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1 |r|
Show InChI InChI=1S/C14H20N2O2/c17-4-2-10-6-14(10)11-5-13(8-15-7-11)18-9-12-1-3-16-12/h5,7-8,10,12,14,16-17H,1-4,6,9H2/t10-,12-,14-/m0/s1
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979n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from Aplysia californica AChBP


J Med Chem 55: 8028-37 (2012)


Article DOI: 10.1021/jm3008739
BindingDB Entry DOI: 10.7270/Q2NC62BW
More data for this
Ligand-Target Pair
Soluble acetylcholine receptor


(Aplysia Californica)
BDBM50382467
PNG
(CHEMBL2024089)
Show SMILES CNC(=O)OCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1 |r|
Show InChI InChI=1S/C16H23N3O3/c1-17-16(20)21-5-3-11-7-15(11)12-6-14(9-18-8-12)22-10-13-2-4-19-13/h6,8-9,11,13,15,19H,2-5,7,10H2,1H3,(H,17,20)/t11-,13-,15-/m0/s1
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1.93E+3n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from Aplysia californica AChBP


J Med Chem 55: 8028-37 (2012)


Article DOI: 10.1021/jm3008739
BindingDB Entry DOI: 10.7270/Q2NC62BW
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2


(Homo sapiens (Human))
BDBM50398321
PNG
(CHEMBL2177344)
Show SMILES FC(F)C[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1 |r|
Show InChI InChI=1S/C14H18F2N2O/c15-14(16)5-9-4-13(9)10-3-12(7-17-6-10)19-8-11-1-2-18-11/h3,6-7,9,11,13-14,18H,1-2,4-5,8H2/t9-,11+,13+/m1/s1
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n/an/a 8.60n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Antagonist activity at high sensitivity and low sensitivity alpha4beta2-nAChR expressed in human SH-EP1 cells assessed as inhibition of carbamylcholi...


J Med Chem 55: 8028-37 (2012)


Article DOI: 10.1021/jm3008739
BindingDB Entry DOI: 10.7270/Q2NC62BW
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2


(Homo sapiens (Human))
BDBM50398320
PNG
(CHEMBL2177345)
Show SMILES FCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1 |r|
Show InChI InChI=1S/C14H19FN2O/c15-3-1-10-6-14(10)11-5-13(8-16-7-11)18-9-12-2-4-17-12/h5,7-8,10,12,14,17H,1-4,6,9H2/t10-,12-,14-/m0/s1
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n/an/a 10.2n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Antagonist activity at high sensitivity and low sensitivity alpha4beta2-nAChR expressed in human SH-EP1 cells assessed as inhibition of carbamylcholi...


J Med Chem 55: 8028-37 (2012)


Article DOI: 10.1021/jm3008739
BindingDB Entry DOI: 10.7270/Q2NC62BW
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2


(Homo sapiens (Human))
BDBM50398319
PNG
(CHEMBL2177346)
Show SMILES CC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1 |r|
Show InChI InChI=1S/C14H20N2O/c1-2-10-6-14(10)11-5-13(8-15-7-11)17-9-12-3-4-16-12/h5,7-8,10,12,14,16H,2-4,6,9H2,1H3/t10-,12-,14-/m0/s1
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n/an/a 22.2n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Antagonist activity at high sensitivity and low sensitivity alpha4beta2-nAChR expressed in human SH-EP1 cells assessed as inhibition of carbamylcholi...


J Med Chem 55: 8028-37 (2012)


Article DOI: 10.1021/jm3008739
BindingDB Entry DOI: 10.7270/Q2NC62BW
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2


(Homo sapiens (Human))
BDBM50398320
PNG
(CHEMBL2177345)
Show SMILES FCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1 |r|
Show InChI InChI=1S/C14H19FN2O/c15-3-1-10-6-14(10)11-5-13(8-16-7-11)18-9-12-2-4-17-12/h5,7-8,10,12,14,17H,1-4,6,9H2/t10-,12-,14-/m0/s1
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n/an/an/an/a 11.3n/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Agonist activity at high sensitivity and low sensitivity alpha4beta2-nAChR expressed in human SH-EP1 cells by 86Rb+ ion flux assay


J Med Chem 55: 8028-37 (2012)


Article DOI: 10.1021/jm3008739
BindingDB Entry DOI: 10.7270/Q2NC62BW
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2


(Homo sapiens (Human))
BDBM50398321
PNG
(CHEMBL2177344)
Show SMILES FC(F)C[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1 |r|
Show InChI InChI=1S/C14H18F2N2O/c15-14(16)5-9-4-13(9)10-3-12(7-17-6-10)19-8-11-1-2-18-11/h3,6-7,9,11,13-14,18H,1-2,4-5,8H2/t9-,11+,13+/m1/s1
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n/an/an/an/a 8.80n/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Agonist activity at high sensitivity and low sensitivity alpha4beta2-nAChR expressed in human SH-EP1 cells by 86Rb+ ion flux assay


J Med Chem 55: 8028-37 (2012)


Article DOI: 10.1021/jm3008739
BindingDB Entry DOI: 10.7270/Q2NC62BW
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2


(Homo sapiens (Human))
BDBM50398319
PNG
(CHEMBL2177346)
Show SMILES CC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1 |r|
Show InChI InChI=1S/C14H20N2O/c1-2-10-6-14(10)11-5-13(8-15-7-11)17-9-12-3-4-16-12/h5,7-8,10,12,14,16H,2-4,6,9H2,1H3/t10-,12-,14-/m0/s1
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n/an/an/an/a 19.1n/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Agonist activity at high sensitivity and low sensitivity alpha4beta2-nAChR expressed in human SH-EP1 cells by 86Rb+ ion flux assay


J Med Chem 55: 8028-37 (2012)


Article DOI: 10.1021/jm3008739
BindingDB Entry DOI: 10.7270/Q2NC62BW
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%