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BDBM50325064 1-((1-benzyl-1H-tetrazol-5-yl)(4-(methylsulfonyl)phenyl)methyl)-4-cyclobutyl-1,4-diazepane::CHEMBL1223157

SMILES: CS(=O)(=O)c1ccc(cc1)C(N1CCCN(CC1)C1CCC1)c1nnnn1Cc1ccccc1

InChI Key: InChIKey=BQJFEWXRGPPWBS-UHFFFAOYSA-N

Data: 4 IC50

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 4 hits for monomerid = 50325064   
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))
BDBM50325064
PNG
(1-((1-benzyl-1H-tetrazol-5-yl)(4-(methylsulfonyl)p...)
Show SMILES CS(=O)(=O)c1ccc(cc1)C(N1CCCN(CC1)C1CCC1)c1nnnn1Cc1ccccc1
Show InChI InChI=1S/C25H32N6O2S/c1-34(32,33)23-13-11-21(12-14-23)24(30-16-6-15-29(17-18-30)22-9-5-10-22)25-26-27-28-31(25)19-20-7-3-2-4-8-20/h2-4,7-8,11-14,22,24H,5-6,9-10,15-19H2,1H3
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PC cid
PC sid
UniChem
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n/an/a 1.60n/an/an/an/an/an/a



Evotec (UK) Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human histamine H3 receptor


Bioorg Med Chem Lett 20: 5165-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.009
BindingDB Entry DOI: 10.7270/Q2TQ61RV
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50325064
PNG
(1-((1-benzyl-1H-tetrazol-5-yl)(4-(methylsulfonyl)p...)
Show SMILES CS(=O)(=O)c1ccc(cc1)C(N1CCCN(CC1)C1CCC1)c1nnnn1Cc1ccccc1
Show InChI InChI=1S/C25H32N6O2S/c1-34(32,33)23-13-11-21(12-14-23)24(30-16-6-15-29(17-18-30)22-9-5-10-22)25-26-27-28-31(25)19-20-7-3-2-4-8-20/h2-4,7-8,11-14,22,24H,5-6,9-10,15-19H2,1H3
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a>5.00E+4n/an/an/an/an/an/a



Evotec (UK) Ltd

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


Bioorg Med Chem Lett 20: 5165-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.009
BindingDB Entry DOI: 10.7270/Q2TQ61RV
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50325064
PNG
(1-((1-benzyl-1H-tetrazol-5-yl)(4-(methylsulfonyl)p...)
Show SMILES CS(=O)(=O)c1ccc(cc1)C(N1CCCN(CC1)C1CCC1)c1nnnn1Cc1ccccc1
Show InChI InChI=1S/C25H32N6O2S/c1-34(32,33)23-13-11-21(12-14-23)24(30-16-6-15-29(17-18-30)22-9-5-10-22)25-26-27-28-31(25)19-20-7-3-2-4-8-20/h2-4,7-8,11-14,22,24H,5-6,9-10,15-19H2,1H3
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>5.00E+4n/an/an/an/an/an/a



Evotec (UK) Ltd

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


Bioorg Med Chem Lett 20: 5165-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.009
BindingDB Entry DOI: 10.7270/Q2TQ61RV
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))
BDBM50325064
PNG
(1-((1-benzyl-1H-tetrazol-5-yl)(4-(methylsulfonyl)p...)
Show SMILES CS(=O)(=O)c1ccc(cc1)C(N1CCCN(CC1)C1CCC1)c1nnnn1Cc1ccccc1
Show InChI InChI=1S/C25H32N6O2S/c1-34(32,33)23-13-11-21(12-14-23)24(30-16-6-15-29(17-18-30)22-9-5-10-22)25-26-27-28-31(25)19-20-7-3-2-4-8-20/h2-4,7-8,11-14,22,24H,5-6,9-10,15-19H2,1H3
Reactome pathway
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 17n/an/an/an/an/an/a



Evotec (UK) Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at rat histamine H3 receptor


Bioorg Med Chem Lett 20: 5165-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.009
BindingDB Entry DOI: 10.7270/Q2TQ61RV
More data for this
Ligand-Target Pair