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BDBM50398821 CHEMBL2177537

SMILES: C1NC[C@H]2C[C@@H]1CC(=C2)c1cccnc1

InChI Key: InChIKey=RCSZDVCUNQPLHO-WDEREUQCSA-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 = 50398821   
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))
BDBM50398821
PNG
(CHEMBL2177537)
Show SMILES C1NC[C@H]2C[C@@H]1CC(=C2)c1cccnc1 |r,c:8|
Show InChI InChI=1S/C13H16N2/c1-2-12(9-14-3-1)13-5-10-4-11(6-13)8-15-7-10/h1-3,5,9-11,15H,4,6-8H2/t10-,11+/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.100n/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))
BDBM50398821
PNG
(CHEMBL2177537)
Show SMILES C1NC[C@H]2C[C@@H]1CC(=C2)c1cccnc1 |r,c:8|
Show InChI InChI=1S/C13H16N2/c1-2-12(9-14-3-1)13-5-10-4-11(6-13)8-15-7-10/h1-3,5,9-11,15H,4,6-8H2/t10-,11+/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
1.30n/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))
BDBM50398821
PNG
(CHEMBL2177537)
Show SMILES C1NC[C@H]2C[C@@H]1CC(=C2)c1cccnc1 |r,c:8|
Show InChI InChI=1S/C13H16N2/c1-2-12(9-14-3-1)13-5-10-4-11(6-13)8-15-7-10/h1-3,5,9-11,15H,4,6-8H2/t10-,11+/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 2.30n/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))
BDBM50398821
PNG
(CHEMBL2177537)
Show SMILES C1NC[C@H]2C[C@@H]1CC(=C2)c1cccnc1 |r,c:8|
Show InChI InChI=1S/C13H16N2/c1-2-12(9-14-3-1)13-5-10-4-11(6-13)8-15-7-10/h1-3,5,9-11,15H,4,6-8H2/t10-,11+/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 50n/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
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM50398821
PNG
(CHEMBL2177537)
Show SMILES C1NC[C@H]2C[C@@H]1CC(=C2)c1cccnc1 |r,c:8|
Show InChI InChI=1S/C13H16N2/c1-2-12(9-14-3-1)13-5-10-4-11(6-13)8-15-7-10/h1-3,5,9-11,15H,4,6-8H2/t10-,11+/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 35n/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