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BDBM50301841 CHEMBL578588::N-(4-(dimethylamino)benzyl)-2-(3-methyl-1,2-dioxaspiro[4.5]decan-3-yl)acetamide

SMILES: CN(C)c1ccc(CNC(=O)CC2(C)CC3(CCCCC3)OO2)cc1

InChI Key: InChIKey=BJXGGWYWXKQKIC-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 = 50301841   
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))
BDBM50301841
PNG
(CHEMBL578588 | N-(4-(dimethylamino)benzyl)-2-(3-me...)
Show SMILES CN(C)c1ccc(CNC(=O)CC2(C)CC3(CCCCC3)OO2)cc1
Show InChI InChI=1S/C20H30N2O3/c1-19(15-20(25-24-19)11-5-4-6-12-20)13-18(23)21-14-16-7-9-17(10-8-16)22(2)3/h7-10H,4-6,11-15H2,1-3H3,(H,21,23)
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PubMed
n/an/a 3.80E+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))
BDBM50301841
PNG
(CHEMBL578588 | N-(4-(dimethylamino)benzyl)-2-(3-me...)
Show SMILES CN(C)c1ccc(CNC(=O)CC2(C)CC3(CCCCC3)OO2)cc1
Show InChI InChI=1S/C20H30N2O3/c1-19(15-20(25-24-19)11-5-4-6-12-20)13-18(23)21-14-16-7-9-17(10-8-16)22(2)3/h7-10H,4-6,11-15H2,1-3H3,(H,21,23)
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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))
BDBM50301841
PNG
(CHEMBL578588 | N-(4-(dimethylamino)benzyl)-2-(3-me...)
Show SMILES CN(C)c1ccc(CNC(=O)CC2(C)CC3(CCCCC3)OO2)cc1
Show InChI InChI=1S/C20H30N2O3/c1-19(15-20(25-24-19)11-5-4-6-12-20)13-18(23)21-14-16-7-9-17(10-8-16)22(2)3/h7-10H,4-6,11-15H2,1-3H3,(H,21,23)
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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 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))
BDBM50301841
PNG
(CHEMBL578588 | N-(4-(dimethylamino)benzyl)-2-(3-me...)
Show SMILES CN(C)c1ccc(CNC(=O)CC2(C)CC3(CCCCC3)OO2)cc1
Show InChI InChI=1S/C20H30N2O3/c1-19(15-20(25-24-19)11-5-4-6-12-20)13-18(23)21-14-16-7-9-17(10-8-16)22(2)3/h7-10H,4-6,11-15H2,1-3H3,(H,21,23)
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n/an/a 4.80E+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))
BDBM50301841
PNG
(CHEMBL578588 | N-(4-(dimethylamino)benzyl)-2-(3-me...)
Show SMILES CN(C)c1ccc(CNC(=O)CC2(C)CC3(CCCCC3)OO2)cc1
Show InChI InChI=1S/C20H30N2O3/c1-19(15-20(25-24-19)11-5-4-6-12-20)13-18(23)21-14-16-7-9-17(10-8-16)22(2)3/h7-10H,4-6,11-15H2,1-3H3,(H,21,23)
PDB
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Reactome pathway
KEGG

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Article
PubMed
n/an/a 2.30E+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