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Compile Data Set for Download or QSAR

Found 202 hits with Last Name = 'xie' and Initial = 't'   
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 protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM50442922
PNG
(CHEMBL3086984)
Show SMILES CN(C)c1cc(F)cc(c1)C#Cc1cncc(OC[C@@H]2CCN2)c1 |r|
Show InChI InChI=1S/C19H20FN3O/c1-23(2)18-8-14(7-16(20)10-18)3-4-15-9-19(12-21-11-15)24-13-17-5-6-22-17/h7-12,17,22H,5-6,13H2,1-2H3/t17-/m0/s1
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0.0310n/an/an/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from human alpha4beta2 nAChR after 4 hrs by cell-based assay


J Med Chem 56: 8404-21 (2013)


Article DOI: 10.1021/jm4008455
BindingDB Entry DOI: 10.7270/Q2JW8GBV
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM50442927
PNG
(CHEMBL3086994)
Show SMILES Fc1cccc(c1)C#Cc1cncc(OC[C@@H]2CCN2)c1 |r|
Show InChI InChI=1S/C17H15FN2O/c18-15-3-1-2-13(8-15)4-5-14-9-17(11-19-10-14)21-12-16-6-7-20-16/h1-3,8-11,16,20H,6-7,12H2/t16-/m0/s1
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0.0320n/an/an/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from human alpha4beta2 nAChR after 4 hrs by cell-based assay


J Med Chem 56: 8404-21 (2013)


Article DOI: 10.1021/jm4008455
BindingDB Entry DOI: 10.7270/Q2JW8GBV
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM50442921
PNG
(CHEMBL3086985)
Show SMILES Cc1cc(F)cc(c1)C#Cc1cncc(OC[C@@H]2CCN2)c1 |r|
Show InChI InChI=1S/C18H17FN2O/c1-13-6-14(8-16(19)7-13)2-3-15-9-18(11-20-10-15)22-12-17-4-5-21-17/h6-11,17,21H,4-5,12H2,1H3/t17-/m0/s1
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0.0430n/an/an/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from human alpha4beta2 nAChR after 4 hrs by cell-based assay


J Med Chem 56: 8404-21 (2013)


Article DOI: 10.1021/jm4008455
BindingDB Entry DOI: 10.7270/Q2JW8GBV
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM50442924
PNG
(CHEMBL3086982)
Show SMILES Cc1cccc(c1)C#Cc1cncc(OC[C@@H]2CCN2)c1 |r|
Show InChI InChI=1S/C18H18N2O/c1-14-3-2-4-15(9-14)5-6-16-10-18(12-19-11-16)21-13-17-7-8-20-17/h2-4,9-12,17,20H,7-8,13H2,1H3/t17-/m0/s1
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0.0460n/an/an/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from human alpha4beta2 nAChR after 4 hrs by cell-based assay


J Med Chem 56: 8404-21 (2013)


Article DOI: 10.1021/jm4008455
BindingDB Entry DOI: 10.7270/Q2JW8GBV
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM50442930
PNG
(CHEMBL3086991)
Show SMILES C(Oc1cncc(c1)C#Cc1ccccc1)[C@@H]1CCN1 |r|
Show InChI InChI=1S/C17H16N2O/c1-2-4-14(5-3-1)6-7-15-10-17(12-18-11-15)20-13-16-8-9-19-16/h1-5,10-12,16,19H,8-9,13H2/t16-/m0/s1
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0.0490n/an/an/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from human alpha4beta2 nAChR after 4 hrs by cell-based assay


J Med Chem 56: 8404-21 (2013)


Article DOI: 10.1021/jm4008455
BindingDB Entry DOI: 10.7270/Q2JW8GBV
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM50442926
PNG
(CHEMBL3086995)
Show SMILES Fc1cc(F)cc(c1)C#Cc1cncc(OC[C@@H]2CCN2)c1 |r|
Show InChI InChI=1S/C17H14F2N2O/c18-14-5-12(6-15(19)8-14)1-2-13-7-17(10-20-9-13)22-11-16-3-4-21-16/h5-10,16,21H,3-4,11H2/t16-/m0/s1
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0.0500n/an/an/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from human alpha4beta2 nAChR after 4 hrs by cell-based assay


J Med Chem 56: 8404-21 (2013)


Article DOI: 10.1021/jm4008455
BindingDB Entry DOI: 10.7270/Q2JW8GBV
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM50382474
PNG
(CHEMBL2024096 | US9303017, Sazetidine-A)
Show SMILES OCCCCC#Cc1cncc(OC[C@@H]2CCN2)c1 |r|
Show InChI InChI=1S/C15H20N2O2/c18-8-4-2-1-3-5-13-9-15(11-16-10-13)19-12-14-6-7-17-14/h9-11,14,17-18H,1-2,4,6-8,12H2/t14-/m0/s1
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0.0620n/an/an/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from human alpha4beta2 nAChR after 4 hrs by cell-based assay


J Med Chem 56: 8404-21 (2013)


Article DOI: 10.1021/jm4008455
BindingDB Entry DOI: 10.7270/Q2JW8GBV
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM50442928
PNG
(CHEMBL3086993)
Show SMILES Fc1ccccc1C#Cc1cncc(OC[C@@H]2CCN2)c1 |r|
Show InChI InChI=1S/C17H15FN2O/c18-17-4-2-1-3-14(17)6-5-13-9-16(11-19-10-13)21-12-15-7-8-20-15/h1-4,9-11,15,20H,7-8,12H2/t15-/m0/s1
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0.0720n/an/an/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from human alpha4beta2 nAChR after 4 hrs by cell-based assay


J Med Chem 56: 8404-21 (2013)


Article DOI: 10.1021/jm4008455
BindingDB Entry DOI: 10.7270/Q2JW8GBV
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM50442920
PNG
(CHEMBL3086986)
Show SMILES COc1cc(F)cc(c1)C#Cc1cncc(OC[C@@H]2CCN2)c1 |r|
Show InChI InChI=1S/C18H17FN2O2/c1-22-17-7-13(6-15(19)9-17)2-3-14-8-18(11-20-10-14)23-12-16-4-5-21-16/h6-11,16,21H,4-5,12H2,1H3/t16-/m0/s1
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0.0760n/an/an/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from human alpha4beta2 nAChR after 4 hrs by cell-based assay


J Med Chem 56: 8404-21 (2013)


Article DOI: 10.1021/jm4008455
BindingDB Entry DOI: 10.7270/Q2JW8GBV
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM50442929
PNG
(CHEMBL3086992)
Show SMILES Fc1ccc(cc1)C#Cc1cncc(OC[C@@H]2CCN2)c1 |r|
Show InChI InChI=1S/C17H15FN2O/c18-15-5-3-13(4-6-15)1-2-14-9-17(11-19-10-14)21-12-16-7-8-20-16/h3-6,9-11,16,20H,7-8,12H2/t16-/m0/s1
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0.0830n/an/an/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from human alpha4beta2 nAChR after 4 hrs by cell-based assay


J Med Chem 56: 8404-21 (2013)


Article DOI: 10.1021/jm4008455
BindingDB Entry DOI: 10.7270/Q2JW8GBV
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50019149
PNG
(CHEMBL3289076)
Show SMILES [N-]=[N+]=NCCCCC#Cc1cncc(OC[C@@H]2CCN2)c1 |r|
Show InChI InChI=1S/C15H19N5O/c16-20-19-7-4-2-1-3-5-13-9-15(11-17-10-13)21-12-14-6-8-18-14/h9-11,14,18H,1-2,4,6-8,12H2/t14-/m0/s1
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0.0860n/an/an/an/an/an/an/an/a



Georgetown University Medical Center

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatadine from rat alpha4beta2 nAChR expressed in HEK293 cells by scintillation counting analysis


Bioorg Med Chem Lett 24: 2954-6 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.036
BindingDB Entry DOI: 10.7270/Q27P910H
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM50442923
PNG
(CHEMBL3086983)
Show SMILES Clc1cccc(c1)C#Cc1cncc(OC[C@@H]2CCN2)c1 |r|
Show InChI InChI=1S/C17H15ClN2O/c18-15-3-1-2-13(8-15)4-5-14-9-17(11-19-10-14)21-12-16-6-7-20-16/h1-3,8-11,16,20H,6-7,12H2/t16-/m0/s1
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0.0930n/an/an/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from human alpha4beta2 nAChR after 4 hrs by cell-based assay


J Med Chem 56: 8404-21 (2013)


Article DOI: 10.1021/jm4008455
BindingDB Entry DOI: 10.7270/Q2JW8GBV
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50019144
PNG
(CHEMBL3289071)
Show SMILES CCCCC#Cc1cncc(OC[C@@H]2CCN2)c1 |r|
Show InChI InChI=1S/C15H20N2O/c1-2-3-4-5-6-13-9-15(11-16-10-13)18-12-14-7-8-17-14/h9-11,14,17H,2-4,7-8,12H2,1H3/t14-/m0/s1
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0.100n/an/an/an/an/an/an/an/a



Georgetown University Medical Center

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatadine from rat alpha4beta2 nAChR expressed in HEK293 cells by scintillation counting analysis


Bioorg Med Chem Lett 24: 2954-6 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.036
BindingDB Entry DOI: 10.7270/Q27P910H
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM50442932
PNG
(CHEMBL3086989)
Show SMILES C(Oc1cncc(c1)C#Cc1ccccc1)[C@H]1CCN1 |r|
Show InChI InChI=1S/C17H16N2O/c1-2-4-14(5-3-1)6-7-15-10-17(12-18-11-15)20-13-16-8-9-19-16/h1-5,10-12,16,19H,8-9,13H2/t16-/m1/s1
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0.110n/an/an/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from human alpha4beta2 nAChR after 4 hrs by cell-based assay


J Med Chem 56: 8404-21 (2013)


Article DOI: 10.1021/jm4008455
BindingDB Entry DOI: 10.7270/Q2JW8GBV
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM50166908
PNG
(5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca...)
Show SMILES C1C2CNCC1c1cc3nccnc3cc21
Show InChI InChI=1S/C13H13N3/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1/h1-2,4-5,8-9,14H,3,6-7H2
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0.130n/an/an/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from human alpha4beta2 nAChR after 4 hrs by cell-based assay


J Med Chem 56: 8404-21 (2013)


Article DOI: 10.1021/jm4008455
BindingDB Entry DOI: 10.7270/Q2JW8GBV
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM50072110
PNG
(3-((S)-1-Azetidin-2-ylmethoxy)-5-phenyl-pyridine |...)
Show SMILES C(Oc1cncc(c1)-c1ccccc1)[C@@H]1CCN1
Show InChI InChI=1S/C15H16N2O/c1-2-4-12(5-3-1)13-8-15(10-16-9-13)18-11-14-6-7-17-14/h1-5,8-10,14,17H,6-7,11H2/t14-/m0/s1
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0.140n/an/an/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from human alpha4beta2 nAChR after 4 hrs by cell-based assay


J Med Chem 56: 8404-21 (2013)


Article DOI: 10.1021/jm4008455
BindingDB Entry DOI: 10.7270/Q2JW8GBV
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM50442925
PNG
(CHEMBL3086996)
Show SMILES FC(F)(F)c1cccc(c1)C#Cc1cncc(OC[C@@H]2CCN2)c1 |r|
Show InChI InChI=1S/C18H15F3N2O/c19-18(20,21)15-3-1-2-13(8-15)4-5-14-9-17(11-22-10-14)24-12-16-6-7-23-16/h1-3,8-11,16,23H,6-7,12H2/t16-/m0/s1
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0.260n/an/an/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from human alpha4beta2 nAChR after 4 hrs by cell-based assay


J Med Chem 56: 8404-21 (2013)


Article DOI: 10.1021/jm4008455
BindingDB Entry DOI: 10.7270/Q2JW8GBV
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50019147
PNG
(CHEMBL3289074)
Show SMILES CCCCC#Cc1cncc(OC[C@H]2CCCN2)c1 |r|
Show InChI InChI=1S/C16H22N2O/c1-2-3-4-5-7-14-10-16(12-17-11-14)19-13-15-8-6-9-18-15/h10-12,15,18H,2-4,6,8-9,13H2,1H3/t15-/m1/s1
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0.490n/an/an/an/an/an/an/an/a



Georgetown University Medical Center

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatadine from rat alpha4beta2 nAChR expressed in HEK293 cells by scintillation counting analysis


Bioorg Med Chem Lett 24: 2954-6 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.036
BindingDB Entry DOI: 10.7270/Q27P910H
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50019145
PNG
(CHEMBL3289072)
Show SMILES CCCCC#Cc1cncc(OC[C@H]2CCN2)c1 |r|
Show InChI InChI=1S/C15H20N2O/c1-2-3-4-5-6-13-9-15(11-16-10-13)18-12-14-7-8-17-14/h9-11,14,17H,2-4,7-8,12H2,1H3/t14-/m1/s1
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0.5n/an/an/an/an/an/an/an/a



Georgetown University Medical Center

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatadine from rat alpha4beta2 nAChR expressed in HEK293 cells by scintillation counting analysis


Bioorg Med Chem Lett 24: 2954-6 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.036
BindingDB Entry DOI: 10.7270/Q27P910H
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM50442931
PNG
(CHEMBL3086990)
Show SMILES CN1CC[C@H]1COc1cncc(c1)C#Cc1ccccc1 |r|
Show InChI InChI=1S/C18H18N2O/c1-20-10-9-17(20)14-21-18-11-16(12-19-13-18)8-7-15-5-3-2-4-6-15/h2-6,11-13,17H,9-10,14H2,1H3/t17-/m0/s1
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1.20n/an/an/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from human alpha4beta2 nAChR after 4 hrs by cell-based assay


J Med Chem 56: 8404-21 (2013)


Article DOI: 10.1021/jm4008455
BindingDB Entry DOI: 10.7270/Q2JW8GBV
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50019146
PNG
(CHEMBL3289073)
Show SMILES CCCCC#Cc1cncc(OC[C@@H]2CCCN2)c1 |r|
Show InChI InChI=1S/C16H22N2O/c1-2-3-4-5-7-14-10-16(12-17-11-14)19-13-15-8-6-9-18-15/h10-12,15,18H,2-4,6,8-9,13H2,1H3/t15-/m0/s1
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1.20n/an/an/an/an/an/an/an/a



Georgetown University Medical Center

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatadine from rat alpha4beta2 nAChR expressed in HEK293 cells by scintillation counting analysis


Bioorg Med Chem Lett 24: 2954-6 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.036
BindingDB Entry DOI: 10.7270/Q27P910H
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50019148
PNG
(CHEMBL3289075)
Show SMILES OCCCCc1cn(nn1)-c1cncc(OC[C@@H]2CCN2)c1 |r|
Show InChI InChI=1S/C15H21N5O2/c21-6-2-1-3-12-10-20(19-18-12)14-7-15(9-16-8-14)22-11-13-4-5-17-13/h7-10,13,17,21H,1-6,11H2/t13-/m0/s1
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1.30n/an/an/an/an/an/an/an/a



Georgetown University Medical Center

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatadine from rat alpha4beta2 nAChR expressed in HEK293 cells by scintillation counting analysis


Bioorg Med Chem Lett 24: 2954-6 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.036
BindingDB Entry DOI: 10.7270/Q27P910H
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50319936
PNG
((1S,4S)-2-methyl-5-(6-phenylpyridazin-3-yl)-2,5-di...)
Show SMILES CN1C[C@@H]2C[C@H]1CN2c1ccc(nn1)-c1ccccc1 |r|
Show InChI InChI=1S/C16H18N4/c1-19-10-14-9-13(19)11-20(14)16-8-7-15(17-18-16)12-5-3-2-4-6-12/h2-8,13-14H,9-11H2,1H3/t13-,14-/m0/s1
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5.90n/an/an/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from rat alpha7 nAChR transfected in HEK293 cells by liquid scintillation counting


Eur J Med Chem 95: 277-301 (2015)


Article DOI: 10.1016/j.ejmech.2015.03.025
BindingDB Entry DOI: 10.7270/Q2DN46RR
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(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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10n/an/an/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from human alpha4beta2 nAChR after 4 hrs by cell-based assay


J Med Chem 56: 8404-21 (2013)


Article DOI: 10.1021/jm4008455
BindingDB Entry DOI: 10.7270/Q2JW8GBV
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50019150
PNG
(CHEMBL3289077)
Show SMILES C(Oc1cncc(c1)-c1nnn2CCCCc12)[C@@H]1CCN1 |r|
Show InChI InChI=1S/C15H19N5O/c1-2-6-20-14(3-1)15(18-19-20)11-7-13(9-16-8-11)21-10-12-4-5-17-12/h7-9,12,17H,1-6,10H2/t12-/m0/s1
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10n/an/an/an/an/an/an/an/a



Georgetown University Medical Center

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatadine from rat alpha4beta2 nAChR expressed in HEK293 cells by scintillation counting analysis


Bioorg Med Chem Lett 24: 2954-6 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.036
BindingDB Entry DOI: 10.7270/Q27P910H
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50082084
PNG
(CHEMBL3422597)
Show SMILES [H][C@]12CN(c3ccc(cc3)-c3ccccc3)[C@]([H])(CN1C)C2 |r|
Show InChI InChI=1/C18H20N2/c1-19-12-18-11-17(19)13-20(18)16-9-7-15(8-10-16)14-5-3-2-4-6-14/h2-10,17-18H,11-13H2,1H3/t17-,18-/s2
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34n/an/an/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from rat alpha7 nAChR transfected in HEK293 cells by liquid scintillation counting


Eur J Med Chem 95: 277-301 (2015)


Article DOI: 10.1016/j.ejmech.2015.03.025
BindingDB Entry DOI: 10.7270/Q2DN46RR
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50166908
PNG
(5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca...)
Show SMILES C1C2CNCC1c1cc3nccnc3cc21
Show InChI InChI=1S/C13H13N3/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1/h1-2,4-5,8-9,14H,3,6-7H2
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37n/an/an/an/an/an/an/an/a



Georgetown University Medical Center

Curated by ChEMBL


Assay Description
Displacement of [3H]-Epibatidine from rat alpha7 nACHR expressed in HEK293 cell membranes membranes by liquid scintillation counting analysis


J Med Chem 56: 3000-11 (2013)


Article DOI: 10.1021/jm4000374
BindingDB Entry DOI: 10.7270/Q21Z45R1
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50082081
PNG
(CHEMBL3422581)
Show SMILES Fc1ncccc1-c1ccc(NC(=O)CCCCN2CCOCC2)cc1
Show InChI InChI=1S/C20H24FN3O2/c21-20-18(4-3-10-22-20)16-6-8-17(9-7-16)23-19(25)5-1-2-11-24-12-14-26-15-13-24/h3-4,6-10H,1-2,5,11-15H2,(H,23,25)
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85n/an/an/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from rat alpha7 nAChR transfected in HEK293 cells by liquid scintillation counting


Eur J Med Chem 95: 277-301 (2015)


Article DOI: 10.1016/j.ejmech.2015.03.025
BindingDB Entry DOI: 10.7270/Q2DN46RR
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50082083
PNG
(CHEMBL3422596)
Show SMILES [H][C@]12CN(c3ccc(cc3)-c3cccnc3)[C@]([H])(CN1C)C2 |r|
Show InChI InChI=1/C17H19N3/c1-19-11-17-9-16(19)12-20(17)15-6-4-13(5-7-15)14-3-2-8-18-10-14/h2-8,10,16-17H,9,11-12H2,1H3/t16-,17-/s2
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140n/an/an/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from rat alpha7 nAChR transfected in HEK293 cells by liquid scintillation counting


Eur J Med Chem 95: 277-301 (2015)


Article DOI: 10.1016/j.ejmech.2015.03.025
BindingDB Entry DOI: 10.7270/Q2DN46RR
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50082085
PNG
(CHEMBL3422567)
Show SMILES O=C(CCCCN1CCCCC1)Nc1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C22H28N2O/c25-22(11-5-8-18-24-16-6-2-7-17-24)23-21-14-12-20(13-15-21)19-9-3-1-4-10-19/h1,3-4,9-10,12-15H,2,5-8,11,16-18H2,(H,23,25)
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190n/an/an/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from rat alpha7 nAChR transfected in HEK293 cells by liquid scintillation counting


Eur J Med Chem 95: 277-301 (2015)


Article DOI: 10.1016/j.ejmech.2015.03.025
BindingDB Entry DOI: 10.7270/Q2DN46RR
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50300803
PNG
(5-(piperidin-1-yl)-N-(4-(pyridin-3-yl)phenyl)penta...)
Show SMILES O=C(CCCCN1CCCCC1)Nc1ccc(cc1)-c1cccnc1
Show InChI InChI=1S/C21H27N3O/c25-21(8-2-5-16-24-14-3-1-4-15-24)23-20-11-9-18(10-12-20)19-7-6-13-22-17-19/h6-7,9-13,17H,1-5,8,14-16H2,(H,23,25)
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220n/an/an/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from rat alpha7 nAChR transfected in HEK293 cells by liquid scintillation counting


Eur J Med Chem 95: 277-301 (2015)


Article DOI: 10.1016/j.ejmech.2015.03.025
BindingDB Entry DOI: 10.7270/Q2DN46RR
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50082082
PNG
(CHEMBL3422582)
Show SMILES O=C(CCCCN1CCOCC1)Nc1ccc(cc1)-c1ccc2[nH]ccc2c1
Show InChI InChI=1S/C23H27N3O2/c27-23(3-1-2-12-26-13-15-28-16-14-26)25-21-7-4-18(5-8-21)19-6-9-22-20(17-19)10-11-24-22/h4-11,17,24H,1-3,12-16H2,(H,25,27)
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310n/an/an/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from rat alpha7 nAChR transfected in HEK293 cells by liquid scintillation counting


Eur J Med Chem 95: 277-301 (2015)


Article DOI: 10.1016/j.ejmech.2015.03.025
BindingDB Entry DOI: 10.7270/Q2DN46RR
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50082097
PNG
(CHEMBL3422579)
Show SMILES O=C(CCCCN1CCOCC1)Nc1ccc(cc1)-c1ccccn1
Show InChI InChI=1S/C20H25N3O2/c24-20(6-2-4-12-23-13-15-25-16-14-23)22-18-9-7-17(8-10-18)19-5-1-3-11-21-19/h1,3,5,7-11H,2,4,6,12-16H2,(H,22,24)
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330n/an/an/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from rat alpha7 nAChR transfected in HEK293 cells by liquid scintillation counting


Eur J Med Chem 95: 277-301 (2015)


Article DOI: 10.1016/j.ejmech.2015.03.025
BindingDB Entry DOI: 10.7270/Q2DN46RR
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50082080
PNG
(CHEMBL3422580)
Show SMILES O=C(CCCCN1CCOCC1)Nc1ccc(cc1)-c1ccncc1
Show InChI InChI=1S/C20H25N3O2/c24-20(3-1-2-12-23-13-15-25-16-14-23)22-19-6-4-17(5-7-19)18-8-10-21-11-9-18/h4-11H,1-3,12-16H2,(H,22,24)
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350n/an/an/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from rat alpha7 nAChR transfected in HEK293 cells by liquid scintillation counting


Eur J Med Chem 95: 277-301 (2015)


Article DOI: 10.1016/j.ejmech.2015.03.025
BindingDB Entry DOI: 10.7270/Q2DN46RR
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50082092
PNG
(CHEMBL3422574)
Show SMILES O=C(NCCCCN1CCCCC1)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C22H28N2O/c25-22(23-15-5-8-18-24-16-6-2-7-17-24)21-13-11-20(12-14-21)19-9-3-1-4-10-19/h1,3-4,9-14H,2,5-8,15-18H2,(H,23,25)
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410n/an/an/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from rat alpha7 nAChR transfected in HEK293 cells by liquid scintillation counting


Eur J Med Chem 95: 277-301 (2015)


Article DOI: 10.1016/j.ejmech.2015.03.025
BindingDB Entry DOI: 10.7270/Q2DN46RR
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-3/beta-4 subunit


(Rattus norvegicus (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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440n/an/an/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK293 cells after 4 hrs


J Med Chem 56: 8404-21 (2013)


Article DOI: 10.1021/jm4008455
BindingDB Entry DOI: 10.7270/Q2JW8GBV
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-3/beta-4 subunit


(Rattus norvegicus (Rat))
BDBM50166908
PNG
(5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca...)
Show SMILES C1C2CNCC1c1cc3nccnc3cc21
Show InChI InChI=1S/C13H13N3/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1/h1-2,4-5,8-9,14H,3,6-7H2
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460n/an/an/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK293 cells after 4 hrs


J Med Chem 56: 8404-21 (2013)


Article DOI: 10.1021/jm4008455
BindingDB Entry DOI: 10.7270/Q2JW8GBV
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (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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517n/an/an/an/an/an/an/an/a



Georgetown University Medical Center

Curated by ChEMBL


Assay Description
Displacement of [3H]-Epibatidine from rat alpha7 nACHR expressed in HEK293 cell membranes membranes by liquid scintillation counting analysis


J Med Chem 56: 3000-11 (2013)


Article DOI: 10.1021/jm4000374
BindingDB Entry DOI: 10.7270/Q21Z45R1
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-3/beta-4 subunit


(Rattus norvegicus (Rat))
BDBM50442927
PNG
(CHEMBL3086994)
Show SMILES Fc1cccc(c1)C#Cc1cncc(OC[C@@H]2CCN2)c1 |r|
Show InChI InChI=1S/C17H15FN2O/c18-15-3-1-2-13(8-15)4-5-14-9-17(11-19-10-14)21-12-16-6-7-20-16/h1-3,8-11,16,20H,6-7,12H2/t16-/m0/s1
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520n/an/an/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK293 cells after 4 hrs


J Med Chem 56: 8404-21 (2013)


Article DOI: 10.1021/jm4008455
BindingDB Entry DOI: 10.7270/Q2JW8GBV
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-3/beta-4 subunit


(Rattus norvegicus (Rat))
BDBM50442926
PNG
(CHEMBL3086995)
Show SMILES Fc1cc(F)cc(c1)C#Cc1cncc(OC[C@@H]2CCN2)c1 |r|
Show InChI InChI=1S/C17H14F2N2O/c18-14-5-12(6-15(19)8-14)1-2-13-7-17(10-20-9-13)22-11-16-3-4-21-16/h5-10,16,21H,3-4,11H2/t16-/m0/s1
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540n/an/an/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK293 cells after 4 hrs


J Med Chem 56: 8404-21 (2013)


Article DOI: 10.1021/jm4008455
BindingDB Entry DOI: 10.7270/Q2JW8GBV
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-3/beta-4 subunit


(Rattus norvegicus (Rat))
BDBM50442928
PNG
(CHEMBL3086993)
Show SMILES Fc1ccccc1C#Cc1cncc(OC[C@@H]2CCN2)c1 |r|
Show InChI InChI=1S/C17H15FN2O/c18-17-4-2-1-3-14(17)6-5-13-9-16(11-19-10-13)21-12-15-7-8-20-15/h1-4,9-11,15,20H,7-8,12H2/t15-/m0/s1
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580n/an/an/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK293 cells after 4 hrs


J Med Chem 56: 8404-21 (2013)


Article DOI: 10.1021/jm4008455
BindingDB Entry DOI: 10.7270/Q2JW8GBV
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-3/beta-4 subunit


(Rattus norvegicus (Rat))
BDBM50442930
PNG
(CHEMBL3086991)
Show SMILES C(Oc1cncc(c1)C#Cc1ccccc1)[C@@H]1CCN1 |r|
Show InChI InChI=1S/C17H16N2O/c1-2-4-14(5-3-1)6-7-15-10-17(12-18-11-15)20-13-16-8-9-19-16/h1-5,10-12,16,19H,8-9,13H2/t16-/m0/s1
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640n/an/an/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK293 cells after 4 hrs


J Med Chem 56: 8404-21 (2013)


Article DOI: 10.1021/jm4008455
BindingDB Entry DOI: 10.7270/Q2JW8GBV
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-3/beta-4 subunit


(Rattus norvegicus (Rat))
BDBM50442929
PNG
(CHEMBL3086992)
Show SMILES Fc1ccc(cc1)C#Cc1cncc(OC[C@@H]2CCN2)c1 |r|
Show InChI InChI=1S/C17H15FN2O/c18-15-5-3-13(4-6-15)1-2-14-9-17(11-19-10-14)21-12-16-7-8-20-16/h3-6,9-11,16,20H,7-8,12H2/t16-/m0/s1
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650n/an/an/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK293 cells after 4 hrs


J Med Chem 56: 8404-21 (2013)


Article DOI: 10.1021/jm4008455
BindingDB Entry DOI: 10.7270/Q2JW8GBV
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50082100
PNG
(CHEMBL3422585)
Show SMILES O=C(CCCCN1CCCCC1)Nc1cc([nH]n1)-c1ccccc1
Show InChI InChI=1S/C19H26N4O/c24-19(11-5-8-14-23-12-6-2-7-13-23)20-18-15-17(21-22-18)16-9-3-1-4-10-16/h1,3-4,9-10,15H,2,5-8,11-14H2,(H2,20,21,22,24)
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660n/an/an/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from rat alpha7 nAChR transfected in HEK293 cells by liquid scintillation counting


Eur J Med Chem 95: 277-301 (2015)


Article DOI: 10.1016/j.ejmech.2015.03.025
BindingDB Entry DOI: 10.7270/Q2DN46RR
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50300802
PNG
(5-Morpholin-4-ylpentanoic acid(4-pyridin-3-ylpheny...)
Show SMILES O=C(CCCCN1CCOCC1)Nc1ccc(cc1)-c1cccnc1
Show InChI InChI=1S/C20H25N3O2/c24-20(5-1-2-11-23-12-14-25-15-13-23)22-19-8-6-17(7-9-19)18-4-3-10-21-16-18/h3-4,6-10,16H,1-2,5,11-15H2,(H,22,24)
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670n/an/an/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from rat alpha7 nAChR transfected in HEK293 cells by liquid scintillation counting


Eur J Med Chem 95: 277-301 (2015)


Article DOI: 10.1016/j.ejmech.2015.03.025
BindingDB Entry DOI: 10.7270/Q2DN46RR
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50300802
PNG
(5-Morpholin-4-ylpentanoic acid(4-pyridin-3-ylpheny...)
Show SMILES O=C(CCCCN1CCOCC1)Nc1ccc(cc1)-c1cccnc1
Show InChI InChI=1S/C20H25N3O2/c24-20(5-1-2-11-23-12-14-25-15-13-23)22-19-8-6-17(7-9-19)18-4-3-10-21-16-18/h3-4,6-10,16H,1-2,5,11-15H2,(H,22,24)
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670n/an/an/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Displacement of [3H]EB from rat nAChR alpha7 expressed in HEK293 cell membranes by liquid scintillation counting


Eur J Med Chem 84: 200-5 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.029
BindingDB Entry DOI: 10.7270/Q2M90BBX
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50382474
PNG
(CHEMBL2024096 | US9303017, Sazetidine-A)
Show SMILES OCCCCC#Cc1cncc(OC[C@@H]2CCN2)c1 |r|
Show InChI InChI=1S/C15H20N2O2/c18-8-4-2-1-3-5-13-9-15(11-16-10-13)19-12-14-6-7-17-14/h9-11,14,17-18H,1-2,4,6-8,12H2/t14-/m0/s1
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670n/an/an/an/an/an/an/an/a



Georgetown University Medical Center

Curated by ChEMBL


Assay Description
Displacement of [3H]-Epibatidine from rat alpha7 nACHR expressed in HEK293 cell membranes membranes by liquid scintillation counting analysis


J Med Chem 56: 3000-11 (2013)


Article DOI: 10.1021/jm4000374
BindingDB Entry DOI: 10.7270/Q21Z45R1
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-3/beta-4 subunit


(Rattus norvegicus (Rat))
BDBM50442922
PNG
(CHEMBL3086984)
Show SMILES CN(C)c1cc(F)cc(c1)C#Cc1cncc(OC[C@@H]2CCN2)c1 |r|
Show InChI InChI=1S/C19H20FN3O/c1-23(2)18-8-14(7-16(20)10-18)3-4-15-9-19(12-21-11-15)24-13-17-5-6-22-17/h7-12,17,22H,5-6,13H2,1-2H3/t17-/m0/s1
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1.00E+3n/an/an/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK293 cells after 4 hrs


J Med Chem 56: 8404-21 (2013)


Article DOI: 10.1021/jm4008455
BindingDB Entry DOI: 10.7270/Q2JW8GBV
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM50442933
PNG
(CHEMBL3086988)
Show SMILES CCCNCCOc1cncc(c1)C#Cc1ccccc1
Show InChI InChI=1S/C18H20N2O/c1-2-10-19-11-12-21-18-13-17(14-20-15-18)9-8-16-6-4-3-5-7-16/h3-7,13-15,19H,2,10-12H2,1H3
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>1.00E+3n/an/an/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from human alpha4beta2 nAChR after 4 hrs by cell-based assay


J Med Chem 56: 8404-21 (2013)


Article DOI: 10.1021/jm4008455
BindingDB Entry DOI: 10.7270/Q2JW8GBV
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-3/beta-4 subunit


(Rattus norvegicus (Rat))
BDBM50442921
PNG
(CHEMBL3086985)
Show SMILES Cc1cc(F)cc(c1)C#Cc1cncc(OC[C@@H]2CCN2)c1 |r|
Show InChI InChI=1S/C18H17FN2O/c1-13-6-14(8-16(19)7-13)2-3-15-9-18(11-20-10-15)22-12-17-4-5-21-17/h6-11,17,21H,4-5,12H2,1H3/t17-/m0/s1
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1.10E+3n/an/an/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK293 cells after 4 hrs


J Med Chem 56: 8404-21 (2013)


Article DOI: 10.1021/jm4008455
BindingDB Entry DOI: 10.7270/Q2JW8GBV
More data for this
Ligand-Target Pair
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