BindingDB logo
myBDB logout

BDBM50317701 ((2R,4S)-4-(4-chlorophenoxy)pyrrolidin-2-yl)(4-cyclobutyl-1,4-diazepan-1-yl)methanone::CHEMBL1095847

SMILES: Clc1ccc(O[C@@H]2CN[C@H](C2)C(=O)N2CCCN(CC2)C2CCC2)cc1

InChI Key: InChIKey=OQKSKCQEXCCVNW-QINVSXPYNA-N

Data: 2 KI  2 IC50  1 Kd

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 = 50317701   
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
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50317701
PNG
(((2R,4S)-4-(4-chlorophenoxy)pyrrolidin-2-yl)(4-cyc...)
Show SMILES Clc1ccc(O[C@@H]2CN[C@H](C2)C(=O)N2CCCN(CC2)C2CCC2)cc1
Show InChI InChI=1/C20H28ClN3O2/c21-15-5-7-17(8-6-15)26-18-13-19(22-14-18)20(25)24-10-2-9-23(11-12-24)16-3-1-4-16/h5-8,16,18-19,22H,1-4,9-14H2/t18-,19+/s2
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
2n/an/an/an/an/an/an/an/a



Bioprojet-Biotech

Curated by ChEMBL


Assay Description
Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor by Competitive binding assay


Bioorg Med Chem Lett 21: 5378-83 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.006
BindingDB Entry DOI: 10.7270/Q2VX0GXK
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50317701
PNG
(((2R,4S)-4-(4-chlorophenoxy)pyrrolidin-2-yl)(4-cyc...)
Show SMILES Clc1ccc(O[C@@H]2CN[C@H](C2)C(=O)N2CCCN(CC2)C2CCC2)cc1
Show InChI InChI=1/C20H28ClN3O2/c21-15-5-7-17(8-6-15)26-18-13-19(22-14-18)20(25)24-10-2-9-23(11-12-24)16-3-1-4-16/h5-8,16,18-19,22H,1-4,9-14H2/t18-,19+/s2
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
2n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development LLC

Curated by ChEMBL


Assay Description
Binding affinity to human histamine H3 receptor


Bioorg Med Chem Lett 20: 2755-60 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.071
BindingDB Entry DOI: 10.7270/Q2Z60P7S
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))
BDBM50317701
PNG
(((2R,4S)-4-(4-chlorophenoxy)pyrrolidin-2-yl)(4-cyc...)
Show SMILES Clc1ccc(O[C@@H]2CN[C@H](C2)C(=O)N2CCCN(CC2)C2CCC2)cc1
Show InChI InChI=1/C20H28ClN3O2/c21-15-5-7-17(8-6-15)26-18-13-19(22-14-18)20(25)24-10-2-9-23(11-12-24)16-3-1-4-16/h5-8,16,18-19,22H,1-4,9-14H2/t18-,19+/s2
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/an/a 5.01n/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development LLC

Curated by ChEMBL


Assay Description
Antagonist activity at rat H3 receptor expressed in human SK-N-MC cells assessed as inhibition of forskolin-induced cAMP accumulation after 6 hrs


Bioorg Med Chem Lett 20: 2755-60 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.071
BindingDB Entry DOI: 10.7270/Q2Z60P7S
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50317701
PNG
(((2R,4S)-4-(4-chlorophenoxy)pyrrolidin-2-yl)(4-cyc...)
Show SMILES Clc1ccc(O[C@@H]2CN[C@H](C2)C(=O)N2CCCN(CC2)C2CCC2)cc1
Show InChI InChI=1/C20H28ClN3O2/c21-15-5-7-17(8-6-15)26-18-13-19(22-14-18)20(25)24-10-2-9-23(11-12-24)16-3-1-4-16/h5-8,16,18-19,22H,1-4,9-14H2/t18-,19+/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 2.00E+3n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development LLC

Curated by ChEMBL


Assay Description
Displacement of labeled dofetilide human ERG


Bioorg Med Chem Lett 20: 2755-60 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.071
BindingDB Entry DOI: 10.7270/Q2Z60P7S
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50317701
PNG
(((2R,4S)-4-(4-chlorophenoxy)pyrrolidin-2-yl)(4-cyc...)
Show SMILES Clc1ccc(O[C@@H]2CN[C@H](C2)C(=O)N2CCCN(CC2)C2CCC2)cc1
Show InChI InChI=1/C20H28ClN3O2/c21-15-5-7-17(8-6-15)26-18-13-19(22-14-18)20(25)24-10-2-9-23(11-12-24)16-3-1-4-16/h5-8,16,18-19,22H,1-4,9-14H2/t18-,19+/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 2.00E+3n/an/an/an/an/an/a



Bioprojet-Biotech

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay


Bioorg Med Chem Lett 21: 5378-83 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.006
BindingDB Entry DOI: 10.7270/Q2VX0GXK
More data for this
Ligand-Target Pair