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BDBM50346209 5-(3-cyclobutyl-2,3,4,5-tetrahydro-1H-benzo[d]azepin-7-yloxy)-N-methylpyrazine-2-carboxamide::CHEMBL1783890

SMILES: CNC(=O)c1cnc(Oc2ccc3CCN(CCc3c2)C2CCC2)cn1

InChI Key: InChIKey=DGWKVXVCPCPOAK-UHFFFAOYSA-N

Data: 6 KI  1 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 7 hits for monomerid = 50346209   
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))
BDBM50346209
PNG
(5-(3-cyclobutyl-2,3,4,5-tetrahydro-1H-benzo[d]azep...)
Show SMILES CNC(=O)c1cnc(Oc2ccc3CCN(CCc3c2)C2CCC2)cn1
Show InChI InChI=1S/C20H24N4O2/c1-21-20(25)18-12-23-19(13-22-18)26-17-6-5-14-7-9-24(16-3-2-4-16)10-8-15(14)11-17/h5-6,11-13,16H,2-4,7-10H2,1H3,(H,21,25)
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0.200n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to human histamine H3 receptor


J Med Chem 54: 26-53 (2011)


Article DOI: 10.1021/jm100064d
BindingDB Entry DOI: 10.7270/Q2VQ33RV
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50346209
PNG
(5-(3-cyclobutyl-2,3,4,5-tetrahydro-1H-benzo[d]azep...)
Show SMILES CNC(=O)c1cnc(Oc2ccc3CCN(CCc3c2)C2CCC2)cn1
Show InChI InChI=1S/C20H24N4O2/c1-21-20(25)18-12-23-19(13-22-18)26-17-6-5-14-7-9-24(16-3-2-4-16)10-8-15(14)11-17/h5-6,11-13,16H,2-4,7-10H2,1H3,(H,21,25)
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0.210n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells


Eur J Med Chem 44: 4413-25 (2009)


Article DOI: 10.1016/j.ejmech.2009.06.007
BindingDB Entry DOI: 10.7270/Q28S4Q7C
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))
BDBM50346209
PNG
(5-(3-cyclobutyl-2,3,4,5-tetrahydro-1H-benzo[d]azep...)
Show SMILES CNC(=O)c1cnc(Oc2ccc3CCN(CCc3c2)C2CCC2)cn1
Show InChI InChI=1S/C20H24N4O2/c1-21-20(25)18-12-23-19(13-22-18)26-17-6-5-14-7-9-24(16-3-2-4-16)10-8-15(14)11-17/h5-6,11-13,16H,2-4,7-10H2,1H3,(H,21,25)
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0.832n/an/an/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Displacement of [3H]-R-alpha-ethylhistamine from histamine H3 receptor in rat cerebral cortical tissue membranes after 45 mins by liquid scintillatio...


Bioorg Med Chem Lett 23: 6890-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.090
BindingDB Entry DOI: 10.7270/Q2PZ5B83
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))
BDBM50346209
PNG
(5-(3-cyclobutyl-2,3,4,5-tetrahydro-1H-benzo[d]azep...)
Show SMILES CNC(=O)c1cnc(Oc2ccc3CCN(CCc3c2)C2CCC2)cn1
Show InChI InChI=1S/C20H24N4O2/c1-21-20(25)18-12-23-19(13-22-18)26-17-6-5-14-7-9-24(16-3-2-4-16)10-8-15(14)11-17/h5-6,11-13,16H,2-4,7-10H2,1H3,(H,21,25)
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1.10n/an/an/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Displacement of [3H]-R-alpha-ethylhistamine from rat histamine H3 receptor expressed in HEK293 cells after 45 mins by liquid scintillation spectromet...


Bioorg Med Chem Lett 23: 6890-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.090
BindingDB Entry DOI: 10.7270/Q2PZ5B83
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50346209
PNG
(5-(3-cyclobutyl-2,3,4,5-tetrahydro-1H-benzo[d]azep...)
Show SMILES CNC(=O)c1cnc(Oc2ccc3CCN(CCc3c2)C2CCC2)cn1
Show InChI InChI=1S/C20H24N4O2/c1-21-20(25)18-12-23-19(13-22-18)26-17-6-5-14-7-9-24(16-3-2-4-16)10-8-15(14)11-17/h5-6,11-13,16H,2-4,7-10H2,1H3,(H,21,25)
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1.59E+3n/an/an/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Binding affinity to human histamine H1 receptor


Bioorg Med Chem Lett 23: 6890-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.090
BindingDB Entry DOI: 10.7270/Q2PZ5B83
More data for this
Ligand-Target Pair
Histamine H2 Receptor


(Homo sapiens (Human))
BDBM50346209
PNG
(5-(3-cyclobutyl-2,3,4,5-tetrahydro-1H-benzo[d]azep...)
Show SMILES CNC(=O)c1cnc(Oc2ccc3CCN(CCc3c2)C2CCC2)cn1
Show InChI InChI=1S/C20H24N4O2/c1-21-20(25)18-12-23-19(13-22-18)26-17-6-5-14-7-9-24(16-3-2-4-16)10-8-15(14)11-17/h5-6,11-13,16H,2-4,7-10H2,1H3,(H,21,25)
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>3.16E+3n/an/an/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Binding affinity to human histamine H2 receptor


Bioorg Med Chem Lett 23: 6890-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.090
BindingDB Entry DOI: 10.7270/Q2PZ5B83
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50346209
PNG
(5-(3-cyclobutyl-2,3,4,5-tetrahydro-1H-benzo[d]azep...)
Show SMILES CNC(=O)c1cnc(Oc2ccc3CCN(CCc3c2)C2CCC2)cn1
Show InChI InChI=1S/C20H24N4O2/c1-21-20(25)18-12-23-19(13-22-18)26-17-6-5-14-7-9-24(16-3-2-4-16)10-8-15(14)11-17/h5-6,11-13,16H,2-4,7-10H2,1H3,(H,21,25)
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n/an/a 0.631n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inverse agonist activity at human histamine H3 receptor by GTPgammaS binding assay


J Med Chem 54: 26-53 (2011)


Article DOI: 10.1021/jm100064d
BindingDB Entry DOI: 10.7270/Q2VQ33RV
More data for this
Ligand-Target Pair