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Compile Data Set for Download or QSAR

Found 10 hits Enz. Inhib. hit(s) with all data for entry = 50046579   
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)-Homo sapiens (human))
BDBM50422013
PNG
(LOBELINE | Lobeline Hydrochloride)
Show SMILES CN1[C@@H](C[C@H](O)c2ccccc2)CCC[C@H]1CC(=O)c1ccccc1
Show InChI InChI=1S/C22H27NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-21,24H,8,13-16H2,1H3/t19-,20+,21+/m1/s1
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5n/an/an/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Binding affinity to alpha4beta2 (unknown origin)


Eur J Med Chem 102: 425-44 (2015)


Article DOI: 10.1016/j.ejmech.2015.07.024
BindingDB Entry DOI: 10.7270/Q2765H4R
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human)-Homo sapiens (human))
BDBM50422013
PNG
(LOBELINE | Lobeline Hydrochloride)
Show SMILES CN1[C@@H](C[C@H](O)c2ccccc2)CCC[C@H]1CC(=O)c1ccccc1
Show InChI InChI=1S/C22H27NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-21,24H,8,13-16H2,1H3/t19-,20+,21+/m1/s1
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5n/an/an/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Binding affinity to alpha4beta2 (unknown origin)


Eur J Med Chem 102: 425-44 (2015)


Article DOI: 10.1016/j.ejmech.2015.07.024
BindingDB Entry DOI: 10.7270/Q2765H4R
More data for this
Ligand-Target Pair
Acetylcholine Binding protein


(Lymnaea stagnalis)
BDBM50120210
PNG
(CHEMBL3616577)
Show SMILES C(CN1CCCN(CC1)c1cccnc1)Cc1ccccc1
Show InChI InChI=1S/C19H25N3/c1-2-7-18(8-3-1)9-5-12-21-13-6-14-22(16-15-21)19-10-4-11-20-17-19/h1-4,7-8,10-11,17H,5-6,9,12-16H2
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n/an/an/a 20n/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Binding affinity to Lymnaea stagnalis AChBP after 300 seconds by SPR biosensor analysis


Eur J Med Chem 102: 425-44 (2015)


Article DOI: 10.1016/j.ejmech.2015.07.024
BindingDB Entry DOI: 10.7270/Q2765H4R
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
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/an/a 320n/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Binding affinity to Lymnaea stagnalis AChBP after 300 seconds by SPR biosensor analysis


Eur J Med Chem 102: 425-44 (2015)


Article DOI: 10.1016/j.ejmech.2015.07.024
BindingDB Entry DOI: 10.7270/Q2765H4R
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholine Binding protein


(Lymnaea stagnalis)
BDBM50120209
PNG
(CHEMBL3616575)
Show SMILES C(N1CCCN(CC1)c1cccnc1)c1ccccc1
Show InChI InChI=1S/C17H21N3/c1-2-6-16(7-3-1)15-19-10-5-11-20(13-12-19)17-8-4-9-18-14-17/h1-4,6-9,14H,5,10-13,15H2
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n/an/an/a 158n/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Binding affinity to Lymnaea stagnalis AChBP after 300 seconds by SPR biosensor analysis


Eur J Med Chem 102: 425-44 (2015)


Article DOI: 10.1016/j.ejmech.2015.07.024
BindingDB Entry DOI: 10.7270/Q2765H4R
More data for this
Ligand-Target Pair
Acetylcholine Binding protein


(Lymnaea stagnalis)
BDBM50120210
PNG
(CHEMBL3616577)
Show SMILES C(CN1CCCN(CC1)c1cccnc1)Cc1ccccc1
Show InChI InChI=1S/C19H25N3/c1-2-7-18(8-3-1)9-5-12-21-13-6-14-22(16-15-21)19-10-4-11-20-17-19/h1-4,7-8,10-11,17H,5-6,9,12-16H2
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PubMed
n/an/an/a 20n/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Binding affinity to Lymnaea stagnalis AChBP after 300 seconds by SPR biosensor analysis


Eur J Med Chem 102: 425-44 (2015)


Article DOI: 10.1016/j.ejmech.2015.07.024
BindingDB Entry DOI: 10.7270/Q2765H4R
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
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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KEGG
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Article
PubMed
n/an/an/a 316n/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Binding affinity to Lymnaea stagnalis AChBP after 300 seconds by SPR biosensor analysis


Eur J Med Chem 102: 425-44 (2015)


Article DOI: 10.1016/j.ejmech.2015.07.024
BindingDB Entry DOI: 10.7270/Q2765H4R
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholine Binding protein


(Lymnaea stagnalis)
BDBM50120209
PNG
(CHEMBL3616575)
Show SMILES C(N1CCCN(CC1)c1cccnc1)c1ccccc1
Show InChI InChI=1S/C17H21N3/c1-2-6-16(7-3-1)15-19-10-5-11-20(13-12-19)17-8-4-9-18-14-17/h1-4,6-9,14H,5,10-13,15H2
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PubMed
n/an/an/a 160n/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Binding affinity to Lymnaea stagnalis AChBP after 300 seconds by SPR biosensor analysis


Eur J Med Chem 102: 425-44 (2015)


Article DOI: 10.1016/j.ejmech.2015.07.024
BindingDB Entry DOI: 10.7270/Q2765H4R
More data for this
Ligand-Target Pair
Acetylcholine Binding protein


(Lymnaea stagnalis)
BDBM50422013
PNG
(LOBELINE | Lobeline Hydrochloride)
Show SMILES CN1[C@@H](C[C@H](O)c2ccccc2)CCC[C@H]1CC(=O)c1ccccc1
Show InChI InChI=1S/C22H27NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-21,24H,8,13-16H2,1H3/t19-,20+,21+/m1/s1
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PubMed
n/an/an/a 630n/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Binding affinity to Lymnaea stagnalis AChBP after 300 seconds by SPR biosensor analysis


Eur J Med Chem 102: 425-44 (2015)


Article DOI: 10.1016/j.ejmech.2015.07.024
BindingDB Entry DOI: 10.7270/Q2765H4R
More data for this
Ligand-Target Pair
Acetylcholine Binding protein


(Lymnaea stagnalis)
BDBM50422013
PNG
(LOBELINE | Lobeline Hydrochloride)
Show SMILES CN1[C@@H](C[C@H](O)c2ccccc2)CCC[C@H]1CC(=O)c1ccccc1
Show InChI InChI=1S/C22H27NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-21,24H,8,13-16H2,1H3/t19-,20+,21+/m1/s1
PDB

UniProtKB/SwissProt

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PubMed
n/an/an/a 631n/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Binding affinity to Lymnaea stagnalis AChBP after 300 seconds by SPR biosensor analysis


Eur J Med Chem 102: 425-44 (2015)


Article DOI: 10.1016/j.ejmech.2015.07.024
BindingDB Entry DOI: 10.7270/Q2765H4R
More data for this
Ligand-Target Pair