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Compile Data Set for Download or QSAR

Found 288 hits with Last Name = 'gunosewoyo' and Initial = 'h'   
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-2/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50210335
PNG
(CHEMBL3898434)
Show SMILES [H][C@@]1(CCOC)C[C@@]1([H])c1cncc(c1)N1CCCNCC1 |r|
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0.300n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from rat alpha2beta2 nAChR by liquid scintillation counting


Eur J Med Chem 124: 689-697 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.016
BindingDB Entry DOI: 10.7270/Q2H41TDB
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-2/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50216347
PNG
((1R,4R)-2-(3-pyridinyl)-2,5-diazabicyclo[2.2.1]hep...)
Show SMILES C1NC2CC1N(C2)c1cccnc1 |TLB:7:5:0.1:3|
Show InChI InChI=1S/C10H13N3/c1-2-9(5-11-3-1)13-7-8-4-10(13)6-12-8/h1-3,5,8,10,12H,4,6-7H2
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0.300n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from rat alpha2beta2 nAChR by liquid scintillation counting


Eur J Med Chem 124: 689-697 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.016
BindingDB Entry DOI: 10.7270/Q2H41TDB
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-2/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50210334
PNG
(CHEMBL3948977)
Show SMILES [H][C@]1(CCOC)C[C@]1([H])c1cncc(c1)N1CCCNCC1 |r|
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0.300n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from rat alpha2beta2 nAChR by liquid scintillation counting


Eur J Med Chem 124: 689-697 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.016
BindingDB Entry DOI: 10.7270/Q2H41TDB
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50210335
PNG
(CHEMBL3898434)
Show SMILES [H][C@@]1(CCOC)C[C@@]1([H])c1cncc(c1)N1CCCNCC1 |r|
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0.5n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from rat alpha4beta2 nAChR by liquid scintillation counting


Eur J Med Chem 124: 689-697 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.016
BindingDB Entry DOI: 10.7270/Q2H41TDB
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50210334
PNG
(CHEMBL3948977)
Show SMILES [H][C@]1(CCOC)C[C@]1([H])c1cncc(c1)N1CCCNCC1 |r|
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0.700n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from rat alpha4beta2 nAChR by liquid scintillation counting


Eur J Med Chem 124: 689-697 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.016
BindingDB Entry DOI: 10.7270/Q2H41TDB
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50210337
PNG
(CHEMBL3970672)
Show SMILES OCCc1cc(on1)-c1cncc(c1)N1CCCNCC1
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0.800n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from rat alpha4beta2 nAChR by liquid scintillation counting


Eur J Med Chem 124: 689-697 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.016
BindingDB Entry DOI: 10.7270/Q2H41TDB
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-2/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50210337
PNG
(CHEMBL3970672)
Show SMILES OCCc1cc(on1)-c1cncc(c1)N1CCCNCC1
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0.800n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from rat alpha2beta2 nAChR by liquid scintillation counting


Eur J Med Chem 124: 689-697 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.016
BindingDB Entry DOI: 10.7270/Q2H41TDB
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50216347
PNG
((1R,4R)-2-(3-pyridinyl)-2,5-diazabicyclo[2.2.1]hep...)
Show SMILES C1NC2CC1N(C2)c1cccnc1 |TLB:7:5:0.1:3|
Show InChI InChI=1S/C10H13N3/c1-2-9(5-11-3-1)13-7-8-4-10(13)6-12-8/h1-3,5,8,10,12H,4,6-7H2
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1n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from rat alpha4beta2 nAChR by liquid scintillation counting


Eur J Med Chem 124: 689-697 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.016
BindingDB Entry DOI: 10.7270/Q2H41TDB
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-2/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50088438
PNG
(1-(pyridin-3-yl)-1,4-diazepane | 1-Pyridin-3-yl-[1...)
Show SMILES C1CNCCN(C1)c1cccnc1
Show InChI InChI=1S/C10H15N3/c1-3-10(9-12-4-1)13-7-2-5-11-6-8-13/h1,3-4,9,11H,2,5-8H2
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1.10n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from rat alpha2beta2 nAChR by liquid scintillation counting


Eur J Med Chem 124: 689-697 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.016
BindingDB Entry DOI: 10.7270/Q2H41TDB
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50400743
PNG
(CHEMBL2203549)
Show SMILES COC(=O)[C@]1(C[C@H]1CN(C)C12CC3CC(CC(C3)C1)C2)c1ccccc1 |r,TLB:8:10:13.12.17:15,THB:11:12:15:19.10.18,11:10:13.12.17:15,8:10:13:17.16.15,18:10:13:17.16.15,18:16:13:19.11.10|
Show InChI InChI=1S/C23H31NO2/c1-24(22-11-16-8-17(12-22)10-18(9-16)13-22)15-20-14-23(20,21(25)26-2)19-6-4-3-5-7-19/h3-7,16-18,20H,8-15H2,1-2H3/t16?,17?,18?,20-,22?,23+/m0/s1
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2.10n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to sigma 1 receptor


ACS Med Chem Lett 3: 1054-1058 (2012)


Article DOI: 10.1021/ml3002715
BindingDB Entry DOI: 10.7270/Q25M66WS
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-3/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50216347
PNG
((1R,4R)-2-(3-pyridinyl)-2,5-diazabicyclo[2.2.1]hep...)
Show SMILES C1NC2CC1N(C2)c1cccnc1 |TLB:7:5:0.1:3|
Show InChI InChI=1S/C10H13N3/c1-2-9(5-11-3-1)13-7-8-4-10(13)6-12-8/h1-3,5,8,10,12H,4,6-7H2
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3.10n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from rat alpha3beta2 nAChR by liquid scintillation counting


Eur J Med Chem 124: 689-697 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.016
BindingDB Entry DOI: 10.7270/Q2H41TDB
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-2/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50210338
PNG
(CHEMBL3926480)
Show SMILES [H][C@]1(CCOC)C[C@]1([H])c1cncc(c1)N1C[C@]2([H])C[C@@]1([H])CN2 |r|
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3.10n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from rat alpha2beta2 nAChR by liquid scintillation counting


Eur J Med Chem 124: 689-697 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.016
BindingDB Entry DOI: 10.7270/Q2H41TDB
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50035131
PNG
((+)-(6R,11S)-6,11-dimethyl-3-(3-methyl-but-2-enyl)...)
Show SMILES [#6]-[#6@@H]1-[#6@@H]-2-[#6]-c3ccc(-[#8])cc3[C@@]1([#6])[#6]-[#6]-[#7]-2-[#6]\[#6]=[#6](/[#6])-[#6] |r,TLB:16:15:10.4.3:1|
Show InChI InChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3/t14-,18+,19+/m1/s1
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3.10n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to sigma 1 receptor


ACS Med Chem Lett 3: 1054-1058 (2012)


Article DOI: 10.1021/ml3002715
BindingDB Entry DOI: 10.7270/Q25M66WS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50088438
PNG
(1-(pyridin-3-yl)-1,4-diazepane | 1-Pyridin-3-yl-[1...)
Show SMILES C1CNCCN(C1)c1cccnc1
Show InChI InChI=1S/C10H15N3/c1-3-10(9-12-4-1)13-7-2-5-11-6-8-13/h1,3-4,9,11H,2,5-8H2
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3.40n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from rat alpha4beta2 nAChR by liquid scintillation counting


Eur J Med Chem 124: 689-697 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.016
BindingDB Entry DOI: 10.7270/Q2H41TDB
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50064957
PNG
(CHEMBL76806 | N-(1-Benzyl-piperidin-4-yl)-2-(2-flu...)
Show SMILES Fc1ccccc1CC(=O)NC1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C20H23FN2O/c21-19-9-5-4-8-17(19)14-20(24)22-18-10-12-23(13-11-18)15-16-6-2-1-3-7-16/h1-9,18H,10-15H2,(H,22,24)
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3.60n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to sigma 1 receptor


ACS Med Chem Lett 3: 1054-1058 (2012)


Article DOI: 10.1021/ml3002715
BindingDB Entry DOI: 10.7270/Q25M66WS
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50400738
PNG
(CHEMBL2203551)
Show SMILES C(Oc1cc(COc2ccccc2)on1)[C@@H]1CCCN1 |r|
Show InChI InChI=1S/C15H18N2O3/c1-2-6-13(7-3-1)18-11-14-9-15(17-20-14)19-10-12-5-4-8-16-12/h1-3,6-7,9,12,16H,4-5,8,10-11H2/t12-/m0/s1
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4.10n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]pentazocine from sigma 1 receptor in rat brain membrane after 2.5 hrs by microbeta scintillation counting analysis


ACS Med Chem Lett 3: 1054-1058 (2012)


Article DOI: 10.1021/ml3002715
BindingDB Entry DOI: 10.7270/Q25M66WS
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50400742
PNG
(CHEMBL2165453)
Show SMILES C(Oc1cc(COc2ccccc2)no1)[C@@H]1CCCN1 |r|
Show InChI InChI=1S/C15H18N2O3/c1-2-6-14(7-3-1)18-11-13-9-15(20-17-13)19-10-12-5-4-8-16-12/h1-3,6-7,9,12,16H,4-5,8,10-11H2/t12-/m0/s1
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4.20n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]pentazocine from sigma 1 receptor in rat brain membrane after 2.5 hrs by microbeta scintillation counting analysis


ACS Med Chem Lett 3: 1054-1058 (2012)


Article DOI: 10.1021/ml3002715
BindingDB Entry DOI: 10.7270/Q25M66WS
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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4.90n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from alpha4beta2 nAChR after 4 hrs by liquid scintillation counting analysis


ACS Med Chem Lett 3: 1054-1058 (2012)


Article DOI: 10.1021/ml3002715
BindingDB Entry DOI: 10.7270/Q25M66WS
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-3/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50088438
PNG
(1-(pyridin-3-yl)-1,4-diazepane | 1-Pyridin-3-yl-[1...)
Show SMILES C1CNCCN(C1)c1cccnc1
Show InChI InChI=1S/C10H15N3/c1-3-10(9-12-4-1)13-7-2-5-11-6-8-13/h1,3-4,9,11H,2,5-8H2
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5.10n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from rat alpha3beta2 nAChR by liquid scintillation counting


Eur J Med Chem 124: 689-697 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.016
BindingDB Entry DOI: 10.7270/Q2H41TDB
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-2/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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5.5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from alpha2beta2 nAChR after 4 hrs by liquid scintillation counting analysis


ACS Med Chem Lett 3: 1054-1058 (2012)


Article DOI: 10.1021/ml3002715
BindingDB Entry DOI: 10.7270/Q25M66WS
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50210338
PNG
(CHEMBL3926480)
Show SMILES [H][C@]1(CCOC)C[C@]1([H])c1cncc(c1)N1C[C@]2([H])C[C@@]1([H])CN2 |r|
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6.20n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from rat alpha4beta2 nAChR by liquid scintillation counting


Eur J Med Chem 124: 689-697 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.016
BindingDB Entry DOI: 10.7270/Q2H41TDB
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM21398
PNG
(4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...)
Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2
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7n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]pentazocine from sigma 1 receptor in rat brain membrane after 2.5 hrs by microbeta scintillation counting analysis


ACS Med Chem Lett 3: 1054-1058 (2012)


Article DOI: 10.1021/ml3002715
BindingDB Entry DOI: 10.7270/Q25M66WS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Neuronal acetylcholine receptor protein alpha-4/beta-4 subunit


(Rattus norvegicus (Rat))
BDBM50216347
PNG
((1R,4R)-2-(3-pyridinyl)-2,5-diazabicyclo[2.2.1]hep...)
Show SMILES C1NC2CC1N(C2)c1cccnc1 |TLB:7:5:0.1:3|
Show InChI InChI=1S/C10H13N3/c1-2-9(5-11-3-1)13-7-8-4-10(13)6-12-8/h1-3,5,8,10,12H,4,6-7H2
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7.70n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from rat alpha4beta4 nAChR by liquid scintillation counting


Eur J Med Chem 124: 689-697 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.016
BindingDB Entry DOI: 10.7270/Q2H41TDB
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 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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9.80n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from alpha4beta2* nAChR in rat forebrain after 4 hrs by liquid scintillation counting analysis


ACS Med Chem Lett 3: 1054-1058 (2012)


Article DOI: 10.1021/ml3002715
BindingDB Entry DOI: 10.7270/Q25M66WS
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-2/beta-4 subunit


(Rattus norvegicus (Rat))
BDBM50216347
PNG
((1R,4R)-2-(3-pyridinyl)-2,5-diazabicyclo[2.2.1]hep...)
Show SMILES C1NC2CC1N(C2)c1cccnc1 |TLB:7:5:0.1:3|
Show InChI InChI=1S/C10H13N3/c1-2-9(5-11-3-1)13-7-8-4-10(13)6-12-8/h1-3,5,8,10,12H,4,6-7H2
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15n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from rat alpha2beta4 nAChR by liquid scintillation counting


Eur J Med Chem 124: 689-697 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.016
BindingDB Entry DOI: 10.7270/Q2H41TDB
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-3/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50210335
PNG
(CHEMBL3898434)
Show SMILES [H][C@@]1(CCOC)C[C@@]1([H])c1cncc(c1)N1CCCNCC1 |r|
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16n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from rat alpha3beta2 nAChR by liquid scintillation counting


Eur J Med Chem 124: 689-697 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.016
BindingDB Entry DOI: 10.7270/Q2H41TDB
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-3/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50210334
PNG
(CHEMBL3948977)
Show SMILES [H][C@]1(CCOC)C[C@]1([H])c1cncc(c1)N1CCCNCC1 |r|
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17n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from rat alpha3beta2 nAChR by liquid scintillation counting


Eur J Med Chem 124: 689-697 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.016
BindingDB Entry DOI: 10.7270/Q2H41TDB
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-2/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50210332
PNG
(CHEMBL3889475)
Show SMILES [H][C@]1(CCOC)C[C@]1([H])c1cncc(c1)N1CCCN(C)CC1 |r|
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18n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from rat alpha2beta2 nAChR by liquid scintillation counting


Eur J Med Chem 124: 689-697 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.016
BindingDB Entry DOI: 10.7270/Q2H41TDB
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-4 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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23n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from alpha4beta4 nAChR after 4 hrs by liquid scintillation counting analysis


ACS Med Chem Lett 3: 1054-1058 (2012)


Article DOI: 10.1021/ml3002715
BindingDB Entry DOI: 10.7270/Q25M66WS
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50400741
PNG
(CHEMBL2165447)
Show SMILES C(Oc1cc(COc2ccccc2)on1)[C@@H]1CCN1 |r|
Show InChI InChI=1S/C14H16N2O3/c1-2-4-12(5-3-1)17-10-13-8-14(16-19-13)18-9-11-6-7-15-11/h1-5,8,11,15H,6-7,9-10H2/t11-/m0/s1
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24n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]WIN35428 from human recombinant DAT after 1.5 hrs by microbeta scintillation counting analysis


ACS Med Chem Lett 3: 1054-1058 (2012)


Article DOI: 10.1021/ml3002715
BindingDB Entry DOI: 10.7270/Q25M66WS
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50210332
PNG
(CHEMBL3889475)
Show SMILES [H][C@]1(CCOC)C[C@]1([H])c1cncc(c1)N1CCCN(C)CC1 |r|
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25n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from rat alpha4beta2 nAChR by liquid scintillation counting


Eur J Med Chem 124: 689-697 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.016
BindingDB Entry DOI: 10.7270/Q2H41TDB
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-3/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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29n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from alpha3beta2 nAChR after 4 hrs by liquid scintillation counting analysis


ACS Med Chem Lett 3: 1054-1058 (2012)


Article DOI: 10.1021/ml3002715
BindingDB Entry DOI: 10.7270/Q25M66WS
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50400741
PNG
(CHEMBL2165447)
Show SMILES C(Oc1cc(COc2ccccc2)on1)[C@@H]1CCN1 |r|
Show InChI InChI=1S/C14H16N2O3/c1-2-4-12(5-3-1)17-10-13-8-14(16-19-13)18-9-11-6-7-15-11/h1-5,8,11,15H,6-7,9-10H2/t11-/m0/s1
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33n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]pentazocine from sigma 1 receptor in rat brain membrane after 2.5 hrs by microbeta scintillation counting analysis


ACS Med Chem Lett 3: 1054-1058 (2012)


Article DOI: 10.1021/ml3002715
BindingDB Entry DOI: 10.7270/Q25M66WS
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50028091
PNG
((1E)-5-methoxy-1-[4-(trifluoromethyl)phenyl]pentan...)
Show SMILES COCCCC\C(=N/OCCN)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C15H21F3N2O2/c1-21-10-3-2-4-14(20-22-11-9-19)12-5-7-13(8-6-12)15(16,17)18/h5-8H,2-4,9-11,19H2,1H3/b20-14+
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36n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to sigma 1 receptor


ACS Med Chem Lett 3: 1054-1058 (2012)


Article DOI: 10.1021/ml3002715
BindingDB Entry DOI: 10.7270/Q25M66WS
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50210336
PNG
(CHEMBL3899499)
Show SMILES [H][C@@]1(CCOC)C[C@@]1([H])c1cncc(c1)N1C[C@]2([H])C[C@@]1([H])CN2 |r|
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36n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from rat alpha4beta2 nAChR by liquid scintillation counting


Eur J Med Chem 124: 689-697 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.016
BindingDB Entry DOI: 10.7270/Q2H41TDB
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-3/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50210337
PNG
(CHEMBL3970672)
Show SMILES OCCc1cc(on1)-c1cncc(c1)N1CCCNCC1
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42n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from rat alpha3beta2 nAChR by liquid scintillation counting


Eur J Med Chem 124: 689-697 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.016
BindingDB Entry DOI: 10.7270/Q2H41TDB
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-2/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50210336
PNG
(CHEMBL3899499)
Show SMILES [H][C@@]1(CCOC)C[C@@]1([H])c1cncc(c1)N1C[C@]2([H])C[C@@]1([H])CN2 |r|
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43n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from rat alpha2beta2 nAChR by liquid scintillation counting


Eur J Med Chem 124: 689-697 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.016
BindingDB Entry DOI: 10.7270/Q2H41TDB
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-2/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50210333
PNG
(CHEMBL3908556)
Show SMILES CN1CCCN(CC1)c1cncc(c1)-c1cc(CCO)no1
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46n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from rat alpha2beta2 nAChR by liquid scintillation counting


Eur J Med Chem 124: 689-697 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.016
BindingDB Entry DOI: 10.7270/Q2H41TDB
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50210333
PNG
(CHEMBL3908556)
Show SMILES CN1CCCN(CC1)c1cncc(c1)-c1cc(CCO)no1
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51n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from rat alpha4beta2 nAChR by liquid scintillation counting


Eur J Med Chem 124: 689-697 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.016
BindingDB Entry DOI: 10.7270/Q2H41TDB
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50028094
PNG
((1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-te...)
Show SMILES CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc12 |r|
Show InChI InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17-/m0/s1
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57n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to sigma 1 receptor


ACS Med Chem Lett 3: 1054-1058 (2012)


Article DOI: 10.1021/ml3002715
BindingDB Entry DOI: 10.7270/Q25M66WS
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-2/beta-4 subunit


(Rattus norvegicus (Rat))
BDBM50088438
PNG
(1-(pyridin-3-yl)-1,4-diazepane | 1-Pyridin-3-yl-[1...)
Show SMILES C1CNCCN(C1)c1cccnc1
Show InChI InChI=1S/C10H15N3/c1-3-10(9-12-4-1)13-7-2-5-11-6-8-13/h1,3-4,9,11H,2,5-8H2
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62n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from rat alpha2beta4 nAChR by liquid scintillation counting


Eur J Med Chem 124: 689-697 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.016
BindingDB Entry DOI: 10.7270/Q2H41TDB
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-3/beta-4 subunit


(Rattus norvegicus (Rat))
BDBM50216347
PNG
((1R,4R)-2-(3-pyridinyl)-2,5-diazabicyclo[2.2.1]hep...)
Show SMILES C1NC2CC1N(C2)c1cccnc1 |TLB:7:5:0.1:3|
Show InChI InChI=1S/C10H13N3/c1-2-9(5-11-3-1)13-7-8-4-10(13)6-12-8/h1-3,5,8,10,12H,4,6-7H2
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65n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from rat alpha3beta4 nAChR by liquid scintillation counting


Eur J Med Chem 124: 689-697 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.016
BindingDB Entry DOI: 10.7270/Q2H41TDB
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-4 subunit


(Rattus norvegicus (Rat))
BDBM50210337
PNG
(CHEMBL3970672)
Show SMILES OCCc1cc(on1)-c1cncc(c1)N1CCCNCC1
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68n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from rat alpha4beta4 nAChR by liquid scintillation counting


Eur J Med Chem 124: 689-697 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.016
BindingDB Entry DOI: 10.7270/Q2H41TDB
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-2 subunit/subunit beta-4


(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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70n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from alpha2beta4 nAChR after 4 hrs by liquid scintillation counting analysis


ACS Med Chem Lett 3: 1054-1058 (2012)


Article DOI: 10.1021/ml3002715
BindingDB Entry DOI: 10.7270/Q25M66WS
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-4 subunit


(Rattus norvegicus (Rat))
BDBM50088438
PNG
(1-(pyridin-3-yl)-1,4-diazepane | 1-Pyridin-3-yl-[1...)
Show SMILES C1CNCCN(C1)c1cccnc1
Show InChI InChI=1S/C10H15N3/c1-3-10(9-12-4-1)13-7-2-5-11-6-8-13/h1,3-4,9,11H,2,5-8H2
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72n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from rat alpha4beta4 nAChR by liquid scintillation counting


Eur J Med Chem 124: 689-697 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.016
BindingDB Entry DOI: 10.7270/Q2H41TDB
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50400739
PNG
(CHEMBL2203550)
Show SMILES Clc1cncc(OCc2cc(OC[C@@H]3CCN3)no2)c1 |r|
Show InChI InChI=1S/C13H14ClN3O3/c14-9-3-11(6-15-5-9)18-8-12-4-13(17-20-12)19-7-10-1-2-16-10/h3-6,10,16H,1-2,7-8H2/t10-/m0/s1
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103n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]pentazocine from sigma 1 receptor in rat brain membrane after 2.5 hrs by microbeta scintillation counting analysis


ACS Med Chem Lett 3: 1054-1058 (2012)


Article DOI: 10.1021/ml3002715
BindingDB Entry DOI: 10.7270/Q25M66WS
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-3/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50210338
PNG
(CHEMBL3926480)
Show SMILES [H][C@]1(CCOC)C[C@]1([H])c1cncc(c1)N1C[C@]2([H])C[C@@]1([H])CN2 |r|
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141n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from rat alpha3beta2 nAChR by liquid scintillation counting


Eur J Med Chem 124: 689-697 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.016
BindingDB Entry DOI: 10.7270/Q2H41TDB
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-4 subunit


(Rattus norvegicus (Rat))
BDBM50210334
PNG
(CHEMBL3948977)
Show SMILES [H][C@]1(CCOC)C[C@]1([H])c1cncc(c1)N1CCCNCC1 |r|
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151n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from rat alpha4beta4 nAChR by liquid scintillation counting


Eur J Med Chem 124: 689-697 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.016
BindingDB Entry DOI: 10.7270/Q2H41TDB
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-4 subunit


(Rattus norvegicus (Rat))
BDBM50210335
PNG
(CHEMBL3898434)
Show SMILES [H][C@@]1(CCOC)C[C@@]1([H])c1cncc(c1)N1CCCNCC1 |r|
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168n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from rat alpha4beta4 nAChR by liquid scintillation counting


Eur J Med Chem 124: 689-697 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.016
BindingDB Entry DOI: 10.7270/Q2H41TDB
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50400741
PNG
(CHEMBL2165447)
Show SMILES C(Oc1cc(COc2ccccc2)on1)[C@@H]1CCN1 |r|
Show InChI InChI=1S/C14H16N2O3/c1-2-4-12(5-3-1)17-10-13-8-14(16-19-13)18-9-11-6-7-15-11/h1-5,8,11,15H,6-7,9-10H2/t11-/m0/s1
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191n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]nisoxetine from human recombinant NET after 1.5 hrs by microbeta scintillation counting analysis


ACS Med Chem Lett 3: 1054-1058 (2012)


Article DOI: 10.1021/ml3002715
BindingDB Entry DOI: 10.7270/Q25M66WS
More data for this
Ligand-Target Pair
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