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BDBM50301832 2-(3-methyl-1,2-dioxaspiro[4.5]decan-3-yl)-N-(2-(trifluoromethoxy)benzyl)acetamide::CHEMBL568242

SMILES: CC1(CC(=O)NCc2ccccc2OC(F)(F)F)CC2(CCCCC2)OO1

InChI Key: InChIKey=QDHOZPCLAACLAH-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 = 50301832   
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))
BDBM50301832
PNG
(2-(3-methyl-1,2-dioxaspiro[4.5]decan-3-yl)-N-(2-(t...)
Show SMILES CC1(CC(=O)NCc2ccccc2OC(F)(F)F)CC2(CCCCC2)OO1
Show InChI InChI=1S/C19H24F3NO4/c1-17(13-18(27-26-17)9-5-2-6-10-18)11-16(24)23-12-14-7-3-4-8-15(14)25-19(20,21)22/h3-4,7-8H,2,5-6,9-13H2,1H3,(H,23,24)
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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))
BDBM50301832
PNG
(2-(3-methyl-1,2-dioxaspiro[4.5]decan-3-yl)-N-(2-(t...)
Show SMILES CC1(CC(=O)NCc2ccccc2OC(F)(F)F)CC2(CCCCC2)OO1
Show InChI InChI=1S/C19H24F3NO4/c1-17(13-18(27-26-17)9-5-2-6-10-18)11-16(24)23-12-14-7-3-4-8-15(14)25-19(20,21)22/h3-4,7-8H,2,5-6,9-13H2,1H3,(H,23,24)
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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 2D6 (2D6)


(Homo sapiens (Human))
BDBM50301832
PNG
(2-(3-methyl-1,2-dioxaspiro[4.5]decan-3-yl)-N-(2-(t...)
Show SMILES CC1(CC(=O)NCc2ccccc2OC(F)(F)F)CC2(CCCCC2)OO1
Show InChI InChI=1S/C19H24F3NO4/c1-17(13-18(27-26-17)9-5-2-6-10-18)11-16(24)23-12-14-7-3-4-8-15(14)25-19(20,21)22/h3-4,7-8H,2,5-6,9-13H2,1H3,(H,23,24)
PDB

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PC cid
PC sid
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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 3A


(Homo sapiens (Human))
BDBM50301832
PNG
(2-(3-methyl-1,2-dioxaspiro[4.5]decan-3-yl)-N-(2-(t...)
Show SMILES CC1(CC(=O)NCc2ccccc2OC(F)(F)F)CC2(CCCCC2)OO1
Show InChI InChI=1S/C19H24F3NO4/c1-17(13-18(27-26-17)9-5-2-6-10-18)11-16(24)23-12-14-7-3-4-8-15(14)25-19(20,21)22/h3-4,7-8H,2,5-6,9-13H2,1H3,(H,23,24)
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n/an/a 4.20E+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 2C19


(Homo sapiens (Human))
BDBM50301832
PNG
(2-(3-methyl-1,2-dioxaspiro[4.5]decan-3-yl)-N-(2-(t...)
Show SMILES CC1(CC(=O)NCc2ccccc2OC(F)(F)F)CC2(CCCCC2)OO1
Show InChI InChI=1S/C19H24F3NO4/c1-17(13-18(27-26-17)9-5-2-6-10-18)11-16(24)23-12-14-7-3-4-8-15(14)25-19(20,21)22/h3-4,7-8H,2,5-6,9-13H2,1H3,(H,23,24)
PDB
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Reactome pathway
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Article
PubMed
n/an/a 3.70E+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