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SMILES: COc1ccccc1CCNCC(=O)N1CCc2ccccc2C1C1CCCCC1

InChI Key: InChIKey=VMAAYDDUTWTYFJ-UHFFFAOYSA-N

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 = 50037205   
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
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50037205
PNG
(CHEMBL3356239)
Show SMILES COc1ccccc1CCNCC(=O)N1CCc2ccccc2C1C1CCCCC1
Show InChI InChI=1S/C26H34N2O2/c1-30-24-14-8-6-10-21(24)15-17-27-19-25(29)28-18-16-20-9-5-7-13-23(20)26(28)22-11-3-2-4-12-22/h5-10,13-14,22,26-27H,2-4,11-12,15-19H2,1H3
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n/an/a 8.30E+3n/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in CHO cells by Rb efflux assay


Bioorg Med Chem 22: 6899-907 (2014)


Article DOI: 10.1016/j.bmc.2014.10.020
BindingDB Entry DOI: 10.7270/Q28C9XVP
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))
BDBM50037205
PNG
(CHEMBL3356239)
Show SMILES COc1ccccc1CCNCC(=O)N1CCc2ccccc2C1C1CCCCC1
Show InChI InChI=1S/C26H34N2O2/c1-30-24-14-8-6-10-21(24)15-17-27-19-25(29)28-18-16-20-9-5-7-13-23(20)26(28)22-11-3-2-4-12-22/h5-10,13-14,22,26-27H,2-4,11-12,15-19H2,1H3
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n/an/a 2.60E+4n/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP1A2 after 15 mins


Bioorg Med Chem 22: 6899-907 (2014)


Article DOI: 10.1016/j.bmc.2014.10.020
BindingDB Entry DOI: 10.7270/Q28C9XVP
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM50037205
PNG
(CHEMBL3356239)
Show SMILES COc1ccccc1CCNCC(=O)N1CCc2ccccc2C1C1CCCCC1
Show InChI InChI=1S/C26H34N2O2/c1-30-24-14-8-6-10-21(24)15-17-27-19-25(29)28-18-16-20-9-5-7-13-23(20)26(28)22-11-3-2-4-12-22/h5-10,13-14,22,26-27H,2-4,11-12,15-19H2,1H3
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n/an/a 370n/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2D6 after 30 mins


Bioorg Med Chem 22: 6899-907 (2014)


Article DOI: 10.1016/j.bmc.2014.10.020
BindingDB Entry DOI: 10.7270/Q28C9XVP
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50037205
PNG
(CHEMBL3356239)
Show SMILES COc1ccccc1CCNCC(=O)N1CCc2ccccc2C1C1CCCCC1
Show InChI InChI=1S/C26H34N2O2/c1-30-24-14-8-6-10-21(24)15-17-27-19-25(29)28-18-16-20-9-5-7-13-23(20)26(28)22-11-3-2-4-12-22/h5-10,13-14,22,26-27H,2-4,11-12,15-19H2,1H3
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n/an/a 3.00E+3n/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2C19 after 30 mins


Bioorg Med Chem 22: 6899-907 (2014)


Article DOI: 10.1016/j.bmc.2014.10.020
BindingDB Entry DOI: 10.7270/Q28C9XVP
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50037205
PNG
(CHEMBL3356239)
Show SMILES COc1ccccc1CCNCC(=O)N1CCc2ccccc2C1C1CCCCC1
Show InChI InChI=1S/C26H34N2O2/c1-30-24-14-8-6-10-21(24)15-17-27-19-25(29)28-18-16-20-9-5-7-13-23(20)26(28)22-11-3-2-4-12-22/h5-10,13-14,22,26-27H,2-4,11-12,15-19H2,1H3
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n/an/a 4.80E+3n/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2C9 after 45 mins


Bioorg Med Chem 22: 6899-907 (2014)


Article DOI: 10.1016/j.bmc.2014.10.020
BindingDB Entry DOI: 10.7270/Q28C9XVP
More data for this
Ligand-Target Pair