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BDBM50379619 CHEMBL2013052

SMILES: CC(C)C(=O)N1CCC(CC1)Oc1ccc2OC3(CCN(CC3)C3CCC3)CCc2c1

InChI Key: InChIKey=ZVASRANJKNGBRB-UHFFFAOYSA-N

Data: 2 KI  5 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 = 50379619   
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))
BDBM50379619
PNG
(CHEMBL2013052)
Show SMILES CC(C)C(=O)N1CCC(CC1)Oc1ccc2OC3(CCN(CC3)C3CCC3)CCc2c1
Show InChI InChI=1S/C26H38N2O3/c1-19(2)25(29)28-14-9-22(10-15-28)30-23-6-7-24-20(18-23)8-11-26(31-24)12-16-27(17-13-26)21-4-3-5-21/h6-7,18-19,21-22H,3-5,8-17H2,1-2H3
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2n/an/an/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


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


Bioorg Med Chem Lett 22: 2151-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.139
BindingDB Entry DOI: 10.7270/Q2736RX9
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))
BDBM50379619
PNG
(CHEMBL2013052)
Show SMILES CC(C)C(=O)N1CCC(CC1)Oc1ccc2OC3(CCN(CC3)C3CCC3)CCc2c1
Show InChI InChI=1S/C26H38N2O3/c1-19(2)25(29)28-14-9-22(10-15-28)30-23-6-7-24-20(18-23)8-11-26(31-24)12-16-27(17-13-26)21-4-3-5-21/h6-7,18-19,21-22H,3-5,8-17H2,1-2H3
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6n/an/an/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]N-alpha-methylhistamine from rat cloned histamine H3 receptor expressed in CHO cells


Bioorg Med Chem Lett 22: 2151-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.139
BindingDB Entry DOI: 10.7270/Q2736RX9
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50379619
PNG
(CHEMBL2013052)
Show SMILES CC(C)C(=O)N1CCC(CC1)Oc1ccc2OC3(CCN(CC3)C3CCC3)CCc2c1
Show InChI InChI=1S/C26H38N2O3/c1-19(2)25(29)28-14-9-22(10-15-28)30-23-6-7-24-20(18-23)8-11-26(31-24)12-16-27(17-13-26)21-4-3-5-21/h6-7,18-19,21-22H,3-5,8-17H2,1-2H3
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n/an/a>3.00E+4n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19


Bioorg Med Chem Lett 22: 2151-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.139
BindingDB Entry DOI: 10.7270/Q2736RX9
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50379619
PNG
(CHEMBL2013052)
Show SMILES CC(C)C(=O)N1CCC(CC1)Oc1ccc2OC3(CCN(CC3)C3CCC3)CCc2c1
Show InChI InChI=1S/C26H38N2O3/c1-19(2)25(29)28-14-9-22(10-15-28)30-23-6-7-24-20(18-23)8-11-26(31-24)12-16-27(17-13-26)21-4-3-5-21/h6-7,18-19,21-22H,3-5,8-17H2,1-2H3
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n/an/a>3.00E+4n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


Bioorg Med Chem Lett 22: 2151-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.139
BindingDB Entry DOI: 10.7270/Q2736RX9
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50379619
PNG
(CHEMBL2013052)
Show SMILES CC(C)C(=O)N1CCC(CC1)Oc1ccc2OC3(CCN(CC3)C3CCC3)CCc2c1
Show InChI InChI=1S/C26H38N2O3/c1-19(2)25(29)28-14-9-22(10-15-28)30-23-6-7-24-20(18-23)8-11-26(31-24)12-16-27(17-13-26)21-4-3-5-21/h6-7,18-19,21-22H,3-5,8-17H2,1-2H3
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n/an/a>3.00E+4n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


Bioorg Med Chem Lett 22: 2151-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.139
BindingDB Entry DOI: 10.7270/Q2736RX9
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50379619
PNG
(CHEMBL2013052)
Show SMILES CC(C)C(=O)N1CCC(CC1)Oc1ccc2OC3(CCN(CC3)C3CCC3)CCc2c1
Show InChI InChI=1S/C26H38N2O3/c1-19(2)25(29)28-14-9-22(10-15-28)30-23-6-7-24-20(18-23)8-11-26(31-24)12-16-27(17-13-26)21-4-3-5-21/h6-7,18-19,21-22H,3-5,8-17H2,1-2H3
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n/an/a>3.00E+4n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2


Bioorg Med Chem Lett 22: 2151-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.139
BindingDB Entry DOI: 10.7270/Q2736RX9
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50379619
PNG
(CHEMBL2013052)
Show SMILES CC(C)C(=O)N1CCC(CC1)Oc1ccc2OC3(CCN(CC3)C3CCC3)CCc2c1
Show InChI InChI=1S/C26H38N2O3/c1-19(2)25(29)28-14-9-22(10-15-28)30-23-6-7-24-20(18-23)8-11-26(31-24)12-16-27(17-13-26)21-4-3-5-21/h6-7,18-19,21-22H,3-5,8-17H2,1-2H3
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n/an/a>3.00E+4n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


Bioorg Med Chem Lett 22: 2151-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.139
BindingDB Entry DOI: 10.7270/Q2736RX9
More data for this
Ligand-Target Pair