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BDBM50268380 (+/-)-4-oxo-N-((tans)-2-phenylcyclopropyl)spiro[chroman-2,4'-piperidine]-1'-carboxamide::4-oxo-N-((tans)-2-phenylcyclopropyl)spiro[chroman-2,4'-piperidine]-1'-carboxamide::4-oxo-N-((trans)-2-phenylcyclopropyl)spiro[chroman-2,4'-piperidine]-1'-carboxamide::CHEMBL496189

SMILES: O=C(N[C@H]1C[C@@H]1c1ccccc1)N1CCC2(CC1)CC(=O)c1ccccc1O2

InChI Key: InChIKey=SWEAYHBSAXRXDZ-MOPGFXCFSA-N

Data: 15 IC50

PDB links: 1 PDB ID matches this monomer.

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 15 hits for monomerid = 50268380   
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
Voltage-gated sodium channel subunit Nav1.5


(Homo sapiens (Human))
BDBM50268380
PNG
((+/-)-4-oxo-N-((tans)-2-phenylcyclopropyl)spiro[ch...)
Show SMILES O=C(N[C@H]1C[C@@H]1c1ccccc1)N1CCC2(CC1)CC(=O)c1ccccc1O2
Show InChI InChI=1S/C23H24N2O3/c26-20-15-23(28-21-9-5-4-8-17(20)21)10-12-25(13-11-23)22(27)24-19-14-18(19)16-6-2-1-3-7-16/h1-9,18-19H,10-15H2,(H,24,27)/t18-,19+/m1/s1
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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 Voltage-gated sodium channel subunit alpha Nav1.5


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

More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50268380
PNG
((+/-)-4-oxo-N-((tans)-2-phenylcyclopropyl)spiro[ch...)
Show SMILES O=C(N[C@H]1C[C@@H]1c1ccccc1)N1CCC2(CC1)CC(=O)c1ccccc1O2
Show InChI InChI=1S/C23H24N2O3/c26-20-15-23(28-21-9-5-4-8-17(20)21)10-12-25(13-11-23)22(27)24-19-14-18(19)16-6-2-1-3-7-16/h1-9,18-19H,10-15H2,(H,24,27)/t18-,19+/m1/s1
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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)

More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50268380
PNG
((+/-)-4-oxo-N-((tans)-2-phenylcyclopropyl)spiro[ch...)
Show SMILES O=C(N[C@H]1C[C@@H]1c1ccccc1)N1CCC2(CC1)CC(=O)c1ccccc1O2
Show InChI InChI=1S/C23H24N2O3/c26-20-15-23(28-21-9-5-4-8-17(20)21)10-12-25(13-11-23)22(27)24-19-14-18(19)16-6-2-1-3-7-16/h1-9,18-19H,10-15H2,(H,24,27)/t18-,19+/m1/s1
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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 CYP2D6


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

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50268380
PNG
((+/-)-4-oxo-N-((tans)-2-phenylcyclopropyl)spiro[ch...)
Show SMILES O=C(N[C@H]1C[C@@H]1c1ccccc1)N1CCC2(CC1)CC(=O)c1ccccc1O2
Show InChI InChI=1S/C23H24N2O3/c26-20-15-23(28-21-9-5-4-8-17(20)21)10-12-25(13-11-23)22(27)24-19-14-18(19)16-6-2-1-3-7-16/h1-9,18-19H,10-15H2,(H,24,27)/t18-,19+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


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

More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50268380
PNG
((+/-)-4-oxo-N-((tans)-2-phenylcyclopropyl)spiro[ch...)
Show SMILES O=C(N[C@H]1C[C@@H]1c1ccccc1)N1CCC2(CC1)CC(=O)c1ccccc1O2
Show InChI InChI=1S/C23H24N2O3/c26-20-15-23(28-21-9-5-4-8-17(20)21)10-12-25(13-11-23)22(27)24-19-14-18(19)16-6-2-1-3-7-16/h1-9,18-19H,10-15H2,(H,24,27)/t18-,19+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


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

More data for this
Ligand-Target Pair
Epoxide hydrolase 2


(Rattus norvegicus)
BDBM50268380
PNG
((+/-)-4-oxo-N-((tans)-2-phenylcyclopropyl)spiro[ch...)
Show SMILES O=C(N[C@H]1C[C@@H]1c1ccccc1)N1CCC2(CC1)CC(=O)c1ccccc1O2
Show InChI InChI=1S/C23H24N2O3/c26-20-15-23(28-21-9-5-4-8-17(20)21)10-12-25(13-11-23)22(27)24-19-14-18(19)16-6-2-1-3-7-16/h1-9,18-19H,10-15H2,(H,24,27)/t18-,19+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of rat soluble epoxide hydrolase


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

More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50268380
PNG
((+/-)-4-oxo-N-((tans)-2-phenylcyclopropyl)spiro[ch...)
Show SMILES O=C(N[C@H]1C[C@@H]1c1ccccc1)N1CCC2(CC1)CC(=O)c1ccccc1O2
Show InChI InChI=1S/C23H24N2O3/c26-20-15-23(28-21-9-5-4-8-17(20)21)10-12-25(13-11-23)22(27)24-19-14-18(19)16-6-2-1-3-7-16/h1-9,18-19H,10-15H2,(H,24,27)/t18-,19+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human soluble epoxide hydrolase in HEK293 cells assessed as DHET production


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

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epoxide hydrolase 1


(Homo sapiens (Human))
BDBM50268380
PNG
((+/-)-4-oxo-N-((tans)-2-phenylcyclopropyl)spiro[ch...)
Show SMILES O=C(N[C@H]1C[C@@H]1c1ccccc1)N1CCC2(CC1)CC(=O)c1ccccc1O2
Show InChI InChI=1S/C23H24N2O3/c26-20-15-23(28-21-9-5-4-8-17(20)21)10-12-25(13-11-23)22(27)24-19-14-18(19)16-6-2-1-3-7-16/h1-9,18-19H,10-15H2,(H,24,27)/t18-,19+/m1/s1
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n/an/a>1.00E+5n/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)

More data for this
Ligand-Target Pair
Epoxide hydrolase 1


(Homo sapiens (Human))
BDBM50268380
PNG
((+/-)-4-oxo-N-((tans)-2-phenylcyclopropyl)spiro[ch...)
Show SMILES O=C(N[C@H]1C[C@@H]1c1ccccc1)N1CCC2(CC1)CC(=O)c1ccccc1O2
Show InChI InChI=1S/C23H24N2O3/c26-20-15-23(28-21-9-5-4-8-17(20)21)10-12-25(13-11-23)22(27)24-19-14-18(19)16-6-2-1-3-7-16/h1-9,18-19H,10-15H2,(H,24,27)/t18-,19+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human microsomal epoxide hydrolase


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

More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50268380
PNG
((+/-)-4-oxo-N-((tans)-2-phenylcyclopropyl)spiro[ch...)
Show SMILES O=C(N[C@H]1C[C@@H]1c1ccccc1)N1CCC2(CC1)CC(=O)c1ccccc1O2
Show InChI InChI=1S/C23H24N2O3/c26-20-15-23(28-21-9-5-4-8-17(20)21)10-12-25(13-11-23)22(27)24-19-14-18(19)16-6-2-1-3-7-16/h1-9,18-19H,10-15H2,(H,24,27)/t18-,19+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


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

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50268380
PNG
((+/-)-4-oxo-N-((tans)-2-phenylcyclopropyl)spiro[ch...)
Show SMILES O=C(N[C@H]1C[C@@H]1c1ccccc1)N1CCC2(CC1)CC(=O)c1ccccc1O2
Show InChI InChI=1S/C23H24N2O3/c26-20-15-23(28-21-9-5-4-8-17(20)21)10-12-25(13-11-23)22(27)24-19-14-18(19)16-6-2-1-3-7-16/h1-9,18-19H,10-15H2,(H,24,27)/t18-,19+/m1/s1
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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)

More data for this
Ligand-Target Pair
Voltage-gated sodium channel subunit Nav1.5


(Homo sapiens (Human))
BDBM50268380
PNG
((+/-)-4-oxo-N-((tans)-2-phenylcyclopropyl)spiro[ch...)
Show SMILES O=C(N[C@H]1C[C@@H]1c1ccccc1)N1CCC2(CC1)CC(=O)c1ccccc1O2
Show InChI InChI=1S/C23H24N2O3/c26-20-15-23(28-21-9-5-4-8-17(20)21)10-12-25(13-11-23)22(27)24-19-14-18(19)16-6-2-1-3-7-16/h1-9,18-19H,10-15H2,(H,24,27)/t18-,19+/m1/s1
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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 Voltage-gated sodium channel subunit alpha Nav1.5


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

More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50268380
PNG
((+/-)-4-oxo-N-((tans)-2-phenylcyclopropyl)spiro[ch...)
Show SMILES O=C(N[C@H]1C[C@@H]1c1ccccc1)N1CCC2(CC1)CC(=O)c1ccccc1O2
Show InChI InChI=1S/C23H24N2O3/c26-20-15-23(28-21-9-5-4-8-17(20)21)10-12-25(13-11-23)22(27)24-19-14-18(19)16-6-2-1-3-7-16/h1-9,18-19H,10-15H2,(H,24,27)/t18-,19+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human soluble epoxide hydrolase


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

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epoxide hydrolase 2


(Rattus norvegicus)
BDBM50268380
PNG
((+/-)-4-oxo-N-((tans)-2-phenylcyclopropyl)spiro[ch...)
Show SMILES O=C(N[C@H]1C[C@@H]1c1ccccc1)N1CCC2(CC1)CC(=O)c1ccccc1O2
Show InChI InChI=1S/C23H24N2O3/c26-20-15-23(28-21-9-5-4-8-17(20)21)10-12-25(13-11-23)22(27)24-19-14-18(19)16-6-2-1-3-7-16/h1-9,18-19H,10-15H2,(H,24,27)/t18-,19+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of rat soluble epoxide hydrolase


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

More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50268380
PNG
((+/-)-4-oxo-N-((tans)-2-phenylcyclopropyl)spiro[ch...)
Show SMILES O=C(N[C@H]1C[C@@H]1c1ccccc1)N1CCC2(CC1)CC(=O)c1ccccc1O2
Show InChI InChI=1S/C23H24N2O3/c26-20-15-23(28-21-9-5-4-8-17(20)21)10-12-25(13-11-23)22(27)24-19-14-18(19)16-6-2-1-3-7-16/h1-9,18-19H,10-15H2,(H,24,27)/t18-,19+/m1/s1
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n/an/a 3n/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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)