BindingDB logo
myBDB logout

BDBM50301848 CHEMBL584886::N-((2,3-dihydrobenzofuran-6-yl)methyl)-2-(3-methyl-1,2-dioxaspiro[4.5]decan-3-yl)acetamide

SMILES: CC1(CC(=O)NCc2ccc3CCOc3c2)CC2(CCCCC2)OO1

InChI Key: InChIKey=ZFHIOYANRKWHPJ-UHFFFAOYSA-N

Data: 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 5 hits for monomerid = 50301848   
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))
BDBM50301848
PNG
(CHEMBL584886 | N-((2,3-dihydrobenzofuran-6-yl)meth...)
Show SMILES CC1(CC(=O)NCc2ccc3CCOc3c2)CC2(CCCCC2)OO1
Show InChI InChI=1S/C20H27NO4/c1-19(14-20(25-24-19)8-3-2-4-9-20)12-18(22)21-13-15-5-6-16-7-10-23-17(16)11-15/h5-6,11H,2-4,7-10,12-14H2,1H3,(H,21,22)
PDB
MMDB

Reactome pathway
KEGG

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>5.00E+3n/an/an/an/an/an/a



Institute Infectious Diseases Initiative

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2


Bioorg Med Chem Lett 19: 5657-60 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.024
BindingDB Entry DOI: 10.7270/Q22R3RRX
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50301848
PNG
(CHEMBL584886 | N-((2,3-dihydrobenzofuran-6-yl)meth...)
Show SMILES CC1(CC(=O)NCc2ccc3CCOc3c2)CC2(CCCCC2)OO1
Show InChI InChI=1S/C20H27NO4/c1-19(14-20(25-24-19)8-3-2-4-9-20)12-18(22)21-13-15-5-6-16-7-10-23-17(16)11-15/h5-6,11H,2-4,7-10,12-14H2,1H3,(H,21,22)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>5.00E+3n/an/an/an/an/an/a



Institute Infectious Diseases Initiative

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C9


Bioorg Med Chem Lett 19: 5657-60 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.024
BindingDB Entry DOI: 10.7270/Q22R3RRX
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50301848
PNG
(CHEMBL584886 | N-((2,3-dihydrobenzofuran-6-yl)meth...)
Show SMILES CC1(CC(=O)NCc2ccc3CCOc3c2)CC2(CCCCC2)OO1
Show InChI InChI=1S/C20H27NO4/c1-19(14-20(25-24-19)8-3-2-4-9-20)12-18(22)21-13-15-5-6-16-7-10-23-17(16)11-15/h5-6,11H,2-4,7-10,12-14H2,1H3,(H,21,22)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.60E+3n/an/an/an/an/an/a



Institute Infectious Diseases Initiative

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4


Bioorg Med Chem Lett 19: 5657-60 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.024
BindingDB Entry DOI: 10.7270/Q22R3RRX
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM50301848
PNG
(CHEMBL584886 | N-((2,3-dihydrobenzofuran-6-yl)meth...)
Show SMILES CC1(CC(=O)NCc2ccc3CCOc3c2)CC2(CCCCC2)OO1
Show InChI InChI=1S/C20H27NO4/c1-19(14-20(25-24-19)8-3-2-4-9-20)12-18(22)21-13-15-5-6-16-7-10-23-17(16)11-15/h5-6,11H,2-4,7-10,12-14H2,1H3,(H,21,22)
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>5.00E+3n/an/an/an/an/an/a



Institute Infectious Diseases Initiative

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6


Bioorg Med Chem Lett 19: 5657-60 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.024
BindingDB Entry DOI: 10.7270/Q22R3RRX
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50301848
PNG
(CHEMBL584886 | N-((2,3-dihydrobenzofuran-6-yl)meth...)
Show SMILES CC1(CC(=O)NCc2ccc3CCOc3c2)CC2(CCCCC2)OO1
Show InChI InChI=1S/C20H27NO4/c1-19(14-20(25-24-19)8-3-2-4-9-20)12-18(22)21-13-15-5-6-16-7-10-23-17(16)11-15/h5-6,11H,2-4,7-10,12-14H2,1H3,(H,21,22)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.90E+3n/an/an/an/an/an/a



Institute Infectious Diseases Initiative

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C19


Bioorg Med Chem Lett 19: 5657-60 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.024
BindingDB Entry DOI: 10.7270/Q22R3RRX
More data for this
Ligand-Target Pair