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BDBM50398838 CHEMBL2177545

SMILES: C1NCC2CC1CC(=C2)c1cncc(Oc2ccccc2)c1

InChI Key: InChIKey=GTVWKLSULFFQST-UHFFFAOYSA-N

Data: 2 KI  3 EC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 5 hits for monomerid = 50398838   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/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))
BDBM50398838
PNG
(CHEMBL2177545)
Show SMILES C1NCC2CC1CC(=C2)c1cncc(Oc2ccccc2)c1 |c:8,TLB:9:7:0.1.2:4|
Show InChI InChI=1S/C19H20N2O/c1-2-4-18(5-3-1)22-19-9-17(12-21-13-19)16-7-14-6-15(8-16)11-20-10-14/h1-5,7,9,12-15,20H,6,8,10-11H2
PDB

UniProtKB/SwissProt

antibodypedia
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GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.700n/an/an/an/an/an/an/an/a



Targacept, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]nicotine from human alpha4beta2 nAChR expressed in human SH-EP1 cells


J Med Chem 55: 9929-45 (2012)


Article DOI: 10.1021/jm3011299
BindingDB Entry DOI: 10.7270/Q2474C0B
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Homo sapiens (Human))
BDBM50398838
PNG
(CHEMBL2177545)
Show SMILES C1NCC2CC1CC(=C2)c1cncc(Oc2ccccc2)c1 |c:8,TLB:9:7:0.1.2:4|
Show InChI InChI=1S/C19H20N2O/c1-2-4-18(5-3-1)22-19-9-17(12-21-13-19)16-7-14-6-15(8-16)11-20-10-14/h1-5,7,9,12-15,20H,6,8,10-11H2
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
22n/an/an/an/an/an/an/an/a



Targacept, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from human alpha7 nAChR expressed in human HEK/RIC3 cells


J Med Chem 55: 9929-45 (2012)


Article DOI: 10.1021/jm3011299
BindingDB Entry DOI: 10.7270/Q2474C0B
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM50398838
PNG
(CHEMBL2177545)
Show SMILES C1NCC2CC1CC(=C2)c1cncc(Oc2ccccc2)c1 |c:8,TLB:9:7:0.1.2:4|
Show InChI InChI=1S/C19H20N2O/c1-2-4-18(5-3-1)22-19-9-17(12-21-13-19)16-7-14-6-15(8-16)11-20-10-14/h1-5,7,9,12-15,20H,6,8,10-11H2
PDB

UniProtKB/SwissProt

antibodypedia
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n/an/an/an/a 654n/an/an/an/a



Targacept, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human alpha4beta2 nAChR low sensitivity form expressed in human SH-EP1 cells assessed as increase in calcium flux by FLIPR


J Med Chem 55: 9929-45 (2012)


Article DOI: 10.1021/jm3011299
BindingDB Entry DOI: 10.7270/Q2474C0B
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM50398838
PNG
(CHEMBL2177545)
Show SMILES C1NCC2CC1CC(=C2)c1cncc(Oc2ccccc2)c1 |c:8,TLB:9:7:0.1.2:4|
Show InChI InChI=1S/C19H20N2O/c1-2-4-18(5-3-1)22-19-9-17(12-21-13-19)16-7-14-6-15(8-16)11-20-10-14/h1-5,7,9,12-15,20H,6,8,10-11H2
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
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CHEMBL
PC cid
PC sid
UniChem
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PubMed
n/an/an/an/a 62n/an/an/an/a



Targacept, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human alpha4beta2 nAChR high sensitivity form expressed in human SH-EP1 cells assessed as increase in calcium flux by FLIPR


J Med Chem 55: 9929-45 (2012)


Article DOI: 10.1021/jm3011299
BindingDB Entry DOI: 10.7270/Q2474C0B
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM50398838
PNG
(CHEMBL2177545)
Show SMILES C1NCC2CC1CC(=C2)c1cncc(Oc2ccccc2)c1 |c:8,TLB:9:7:0.1.2:4|
Show InChI InChI=1S/C19H20N2O/c1-2-4-18(5-3-1)22-19-9-17(12-21-13-19)16-7-14-6-15(8-16)11-20-10-14/h1-5,7,9,12-15,20H,6,8,10-11H2
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 590n/an/an/an/a



Targacept, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human alpha4beta2 nAChR expressed in human SH-EP1 cells by whole cell voltage clamp based electrophysiology method


J Med Chem 55: 9929-45 (2012)


Article DOI: 10.1021/jm3011299
BindingDB Entry DOI: 10.7270/Q2474C0B
More data for this
Ligand-Target Pair