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BDBM50268442 (+/-)-4-oxo-N-(1,2,3,4-tetrahydronaphthalen-2-yl)spiro[chroman-2,4'-piperidine]-1'-carboxamide::CHEMBL495601

SMILES: O=C(NC1CCc2ccccc2C1)N1CCC2(CC1)CC(=O)c1ccccc1O2

InChI Key: InChIKey=RSJUYPGFGAQOLP-UHFFFAOYNA-N

Data: 7 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 7 hits for monomerid = 50268442   
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
Epoxide hydrolase 1


(Homo sapiens (Human))
BDBM50268442
PNG
((+/-)-4-oxo-N-(1,2,3,4-tetrahydronaphthalen-2-yl)s...)
Show SMILES O=C(NC1CCc2ccccc2C1)N1CCC2(CC1)CC(=O)c1ccccc1O2
Show InChI InChI=1/C24H26N2O3/c27-21-16-24(29-22-8-4-3-7-20(21)22)11-13-26(14-12-24)23(28)25-19-10-9-17-5-1-2-6-18(17)15-19/h1-8,19H,9-16H2,(H,25,28)
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PC sid
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Article
PubMed
n/an/a 2.60E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human microsomal epoxide hydrolase


Bioorg Med Chem Lett 19: 3398-404 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.036
BindingDB Entry DOI: 10.7270/Q20C4VP7
More data for this
Ligand-Target Pair
Epoxide hydrolase 2


(Rattus norvegicus)
BDBM50268442
PNG
((+/-)-4-oxo-N-(1,2,3,4-tetrahydronaphthalen-2-yl)s...)
Show SMILES O=C(NC1CCc2ccccc2C1)N1CCC2(CC1)CC(=O)c1ccccc1O2
Show InChI InChI=1/C24H26N2O3/c27-21-16-24(29-22-8-4-3-7-20(21)22)11-13-26(14-12-24)23(28)25-19-10-9-17-5-1-2-6-18(17)15-19/h1-8,19H,9-16H2,(H,25,28)
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PubMed
n/an/a 39n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of rat soluble epoxide hydrolase


Bioorg Med Chem Lett 19: 3398-404 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.036
BindingDB Entry DOI: 10.7270/Q20C4VP7
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50268442
PNG
((+/-)-4-oxo-N-(1,2,3,4-tetrahydronaphthalen-2-yl)s...)
Show SMILES O=C(NC1CCc2ccccc2C1)N1CCC2(CC1)CC(=O)c1ccccc1O2
Show InChI InChI=1/C24H26N2O3/c27-21-16-24(29-22-8-4-3-7-20(21)22)11-13-26(14-12-24)23(28)25-19-10-9-17-5-1-2-6-18(17)15-19/h1-8,19H,9-16H2,(H,25,28)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


Bioorg Med Chem Lett 19: 3398-404 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.036
BindingDB Entry DOI: 10.7270/Q20C4VP7
More data for this
Ligand-Target Pair
EBifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50268442
PNG
((+/-)-4-oxo-N-(1,2,3,4-tetrahydronaphthalen-2-yl)s...)
Show SMILES O=C(NC1CCc2ccccc2C1)N1CCC2(CC1)CC(=O)c1ccccc1O2
Show InChI InChI=1/C24H26N2O3/c27-21-16-24(29-22-8-4-3-7-20(21)22)11-13-26(14-12-24)23(28)25-19-10-9-17-5-1-2-6-18(17)15-19/h1-8,19H,9-16H2,(H,25,28)
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n/an/a 5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human soluble epoxide hydrolase


Bioorg Med Chem Lett 19: 3398-404 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.036
BindingDB Entry DOI: 10.7270/Q20C4VP7
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50268442
PNG
((+/-)-4-oxo-N-(1,2,3,4-tetrahydronaphthalen-2-yl)s...)
Show SMILES O=C(NC1CCc2ccccc2C1)N1CCC2(CC1)CC(=O)c1ccccc1O2
Show InChI InChI=1/C24H26N2O3/c27-21-16-24(29-22-8-4-3-7-20(21)22)11-13-26(14-12-24)23(28)25-19-10-9-17-5-1-2-6-18(17)15-19/h1-8,19H,9-16H2,(H,25,28)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


Bioorg Med Chem Lett 19: 3398-404 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.036
BindingDB Entry DOI: 10.7270/Q20C4VP7
More data for this
Ligand-Target Pair
Sodium channel protein type 5 subunit alpha


(Homo sapiens (Human))
BDBM50268442
PNG
((+/-)-4-oxo-N-(1,2,3,4-tetrahydronaphthalen-2-yl)s...)
Show SMILES O=C(NC1CCc2ccccc2C1)N1CCC2(CC1)CC(=O)c1ccccc1O2
Show InChI InChI=1/C24H26N2O3/c27-21-16-24(29-22-8-4-3-7-20(21)22)11-13-26(14-12-24)23(28)25-19-10-9-17-5-1-2-6-18(17)15-19/h1-8,19H,9-16H2,(H,25,28)
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n/an/a 1.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Voltage-gated sodium channel subunit alpha Nav1.5


Bioorg Med Chem Lett 19: 3398-404 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.036
BindingDB Entry DOI: 10.7270/Q20C4VP7
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50268442
PNG
((+/-)-4-oxo-N-(1,2,3,4-tetrahydronaphthalen-2-yl)s...)
Show SMILES O=C(NC1CCc2ccccc2C1)N1CCC2(CC1)CC(=O)c1ccccc1O2
Show InChI InChI=1/C24H26N2O3/c27-21-16-24(29-22-8-4-3-7-20(21)22)11-13-26(14-12-24)23(28)25-19-10-9-17-5-1-2-6-18(17)15-19/h1-8,19H,9-16H2,(H,25,28)
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


Bioorg Med Chem Lett 19: 3398-404 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.036
BindingDB Entry DOI: 10.7270/Q20C4VP7
More data for this
Ligand-Target Pair