BDBM50088454 1-(6-Bromo-pyridin-3-yl)-[1,4]diazepane::1-(6-bromopyridin-3-yl)-1,4-diazepane::CHEMBL306387::NS3920, 4

SMILES: Brc1ccc(cn1)N1CCCNCC1

InChI Key: InChIKey=JRNYLCIPPWHNEJ-UHFFFAOYSA-N

Data: 3 KI  2 IC50  1 EC50

PDB links: 2 PDB IDs match 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 = 50088454   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Neuronal acetylcholine receptor (Rattus norvegicus (Rat))	BDBM50088454 (1-(6-Bromo-pyridin-3-yl)-[1,4]diazepane | 1-(6-bro...) Show SMILES Brc1ccc(cn1)N1CCCNCC1 Show InChI InChI=1S/C10H14BrN3/c11-10-3-2-9(8-13-10)14-6-1-4-12-5-7-14/h2-3,8,12H,1,4-7H2	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	0.320	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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) Article DOI: 10.1074/jbc.M111.292243 BindingDB Entry DOI: 10.7270/Q2J964Z5
					More data for this Ligand-Target Pair
Acetylcholine Binding protein (Lymnaea stagnalis)	BDBM50088454 (1-(6-Bromo-pyridin-3-yl)-[1,4]diazepane | 1-(6-bro...) Show SMILES Brc1ccc(cn1)N1CCCNCC1 Show InChI InChI=1S/C10H14BrN3/c11-10-3-2-9(8-13-10)14-6-1-4-12-5-7-14/h2-3,8,12H,1,4-7H2	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	1.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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) Article DOI: 10.1074/jbc.M111.292243 BindingDB Entry DOI: 10.7270/Q2J964Z5
					More data for this Ligand-Target Pair				3D Structure (crystal)
Neuronal acetylcholine receptor (Rattus norvegicus (Rat))	BDBM50088454 (1-(6-Bromo-pyridin-3-yl)-[1,4]diazepane | 1-(6-bro...) Show SMILES Brc1ccc(cn1)N1CCCNCC1 Show InChI InChI=1S/C10H14BrN3/c11-10-3-2-9(8-13-10)14-6-1-4-12-5-7-14/h2-3,8,12H,1,4-7H2	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	190	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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) Article DOI: 10.1074/jbc.M111.292243 BindingDB Entry DOI: 10.7270/Q2J964Z5
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4 (Homo sapiens (Human))	BDBM50088454 (1-(6-Bromo-pyridin-3-yl)-[1,4]diazepane | 1-(6-bro...) Show SMILES Brc1ccc(cn1)N1CCCNCC1 Show InChI InChI=1S/C10H14BrN3/c11-10-3-2-9(8-13-10)14-6-1-4-12-5-7-14/h2-3,8,12H,1,4-7H2	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/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) Article DOI: 10.1021/jm801060h BindingDB Entry DOI: 10.7270/Q2XK8GS0
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4 (Homo sapiens (Human))	BDBM50088454 (1-(6-Bromo-pyridin-3-yl)-[1,4]diazepane | 1-(6-bro...) Show SMILES Brc1ccc(cn1)N1CCCNCC1 Show InChI InChI=1S/C10H14BrN3/c11-10-3-2-9(8-13-10)14-6-1-4-12-5-7-14/h2-3,8,12H,1,4-7H2	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	64.6	n/a	n/a	n/a	n/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) Article DOI: 10.1021/jm801060h BindingDB Entry DOI: 10.7270/Q2XK8GS0
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit (Rattus norvegicus (Rat))	BDBM50088454 (1-(6-Bromo-pyridin-3-yl)-[1,4]diazepane | 1-(6-bro...) Show SMILES Brc1ccc(cn1)N1CCCNCC1 Show InChI InChI=1S/C10H14BrN3/c11-10-3-2-9(8-13-10)14-6-1-4-12-5-7-14/h2-3,8,12H,1,4-7H2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
NeuroSearch A/S Curated by ChEMBL					Assay Description In vitro binding affinity for Nicotinic acetylcholine receptor alpha4-beta2 (alpha4 beta-2 subtype of nAChRs) in rat cerebral cortical membrane using...				J Med Chem 43: 2217-26 (2000) BindingDB Entry DOI: 10.7270/Q2NC62DS
					More data for this Ligand-Target Pair