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BDBM50041430 CHEMBL3357391

SMILES: CN(C)CCn1c(CC(C)(C)C)nc2cc(ccc12)S(=O)(=O)C1CN(CCO)C1

InChI Key: InChIKey=OAYGNQGEUIFBFA-UHFFFAOYSA-N

Data: 4 IC50  2 EC50

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 6 hits for monomerid = 50041430   
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
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50041430
PNG
(CHEMBL3357391)
Show SMILES CN(C)CCn1c(CC(C)(C)C)nc2cc(ccc12)S(=O)(=O)C1CN(CCO)C1
Show InChI InChI=1S/C21H34N4O3S/c1-21(2,3)13-20-22-18-12-16(6-7-19(18)25(20)9-8-23(4)5)29(27,28)17-14-24(15-17)10-11-26/h6-7,12,17,26H,8-11,13-15H2,1-5H3
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n/an/a>3.00E+3n/an/an/an/an/an/a



RaQualia Pharma Inc

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2


Bioorg Med Chem Lett 25: 236-40 (2014)


Article DOI: 10.1016/j.bmcl.2014.11.062
BindingDB Entry DOI: 10.7270/Q2GM88XM
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50041430
PNG
(CHEMBL3357391)
Show SMILES CN(C)CCn1c(CC(C)(C)C)nc2cc(ccc12)S(=O)(=O)C1CN(CCO)C1
Show InChI InChI=1S/C21H34N4O3S/c1-21(2,3)13-20-22-18-12-16(6-7-19(18)25(20)9-8-23(4)5)29(27,28)17-14-24(15-17)10-11-26/h6-7,12,17,26H,8-11,13-15H2,1-5H3
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n/an/a>3.00E+3n/an/an/an/an/an/a



RaQualia Pharma Inc

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C9


Bioorg Med Chem Lett 25: 236-40 (2014)


Article DOI: 10.1016/j.bmcl.2014.11.062
BindingDB Entry DOI: 10.7270/Q2GM88XM
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50041430
PNG
(CHEMBL3357391)
Show SMILES CN(C)CCn1c(CC(C)(C)C)nc2cc(ccc12)S(=O)(=O)C1CN(CCO)C1
Show InChI InChI=1S/C21H34N4O3S/c1-21(2,3)13-20-22-18-12-16(6-7-19(18)25(20)9-8-23(4)5)29(27,28)17-14-24(15-17)10-11-26/h6-7,12,17,26H,8-11,13-15H2,1-5H3
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n/an/an/an/a>2.50E+4n/an/an/an/a



RaQualia Pharma Inc

Curated by ChEMBL


Assay Description
Agonist activity at human CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production


Bioorg Med Chem Lett 25: 236-40 (2014)


Article DOI: 10.1016/j.bmcl.2014.11.062
BindingDB Entry DOI: 10.7270/Q2GM88XM
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50041430
PNG
(CHEMBL3357391)
Show SMILES CN(C)CCn1c(CC(C)(C)C)nc2cc(ccc12)S(=O)(=O)C1CN(CCO)C1
Show InChI InChI=1S/C21H34N4O3S/c1-21(2,3)13-20-22-18-12-16(6-7-19(18)25(20)9-8-23(4)5)29(27,28)17-14-24(15-17)10-11-26/h6-7,12,17,26H,8-11,13-15H2,1-5H3
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n/an/a>3.00E+3n/an/an/an/an/an/a



RaQualia Pharma Inc

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4


Bioorg Med Chem Lett 25: 236-40 (2014)


Article DOI: 10.1016/j.bmcl.2014.11.062
BindingDB Entry DOI: 10.7270/Q2GM88XM
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50041430
PNG
(CHEMBL3357391)
Show SMILES CN(C)CCn1c(CC(C)(C)C)nc2cc(ccc12)S(=O)(=O)C1CN(CCO)C1
Show InChI InChI=1S/C21H34N4O3S/c1-21(2,3)13-20-22-18-12-16(6-7-19(18)25(20)9-8-23(4)5)29(27,28)17-14-24(15-17)10-11-26/h6-7,12,17,26H,8-11,13-15H2,1-5H3
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n/an/an/an/a 19n/an/an/an/a



RaQualia Pharma Inc

Curated by ChEMBL


Assay Description
Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production


Bioorg Med Chem Lett 25: 236-40 (2014)


Article DOI: 10.1016/j.bmcl.2014.11.062
BindingDB Entry DOI: 10.7270/Q2GM88XM
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50041430
PNG
(CHEMBL3357391)
Show SMILES CN(C)CCn1c(CC(C)(C)C)nc2cc(ccc12)S(=O)(=O)C1CN(CCO)C1
Show InChI InChI=1S/C21H34N4O3S/c1-21(2,3)13-20-22-18-12-16(6-7-19(18)25(20)9-8-23(4)5)29(27,28)17-14-24(15-17)10-11-26/h6-7,12,17,26H,8-11,13-15H2,1-5H3
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>3.00E+3n/an/an/an/an/an/a



RaQualia Pharma Inc

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6


Bioorg Med Chem Lett 25: 236-40 (2014)


Article DOI: 10.1016/j.bmcl.2014.11.062
BindingDB Entry DOI: 10.7270/Q2GM88XM
More data for this
Ligand-Target Pair