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BDBM50088438 1-(pyridin-3-yl)-1,4-diazepane::1-Pyridin-3-yl-[1,4]diazepane::CHEMBL71085::NS3531, 1

SMILES: C1CNCCN(C1)c1cccnc1

InChI Key: InChIKey=JBOVXXZNZSULJJ-UHFFFAOYSA-N

Data: 3 KI  2 IC50  1 EC50

PDB links: 1 PDB ID matches this monomer.

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 6 hits for monomerid = 50088438   
Target
(Institution)
LigandTarget
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


(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
PDB

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Article
PubMed
0.720n/an/an/an/an/an/an/an/a



University of Copenhagen



Assay Description
Binding affinities for alpha 4 beta 2 nAChR were determined in tissue suspension of rat cortical membranes using 1 nM [3H]cytisine. Binding affiniti...


J Biol Chem 287: 4248-59 (2012)

More data for this
Ligand-Target Pair
Acetylcholine Binding protein


(Lymnaea stagnalis)
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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Article
PubMed
3.10n/an/an/an/an/an/an/an/a



University of Copenhagen



Assay Description
Binding affinities for alpha 4 beta 2 nAChR were determined in tissue suspension of rat cortical membranes using 1 nM [3H]cytisine. Binding affiniti...


J Biol Chem 287: 4248-59 (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Neuronal acetylcholine receptor


(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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Article
PubMed
136n/an/an/an/an/an/an/an/a



University of Copenhagen



Assay Description
Binding affinities for alpha 4 beta 2 nAChR were determined in tissue suspension of rat cortical membranes using 1 nM [3H]cytisine. Binding affiniti...


J Biol Chem 287: 4248-59 (2012)

More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4


(Homo sapiens (human))
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
PDB

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KEGG

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Article
PubMed
n/an/a 1.91n/an/an/an/an/an/a



University of Turin

Curated by ChEMBL


Assay Description
Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in HEK293 cells


J Med Chem 52: 2311-6 (2009)

More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4


(Homo sapiens (human))
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
PDB

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Article
PubMed
n/an/an/an/a 229n/an/an/an/a



University of Turin

Curated by ChEMBL


Assay Description
Agonist activity at human alpha4beta2 nAChR expressed in HEK293 cells assessed as intracellular calcium level by FLIPR assay


J Med Chem 52: 2311-6 (2009)

More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(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
PDB

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KEGG

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PC sid
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AffyNet 
Article
PubMed
n/an/a 19n/an/an/an/an/an/a



University of Hawai'i at Hilo

Curated by ChEMBL


Assay Description
Displacement of [3H]-alpha-bungarotoxin from alpha7 nicotine acetylcholine receptor in Wistar rat cerebral cortex after 2 hrs by liquid scintillation...


Bioorg Med Chem 23: 4375-89 (2015)

More data for this
Ligand-Target Pair