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BDBM50268383 4'-hydroxy-N-((trans)-2-phenylcyclopropyl)-3',4'-dihydrospiro[piperidine-4,2'-pyrano[3,2-b]pyridine]-1-carboxamide::CHEMBL523565

SMILES: OC1CC2(CCN(CC2)C(=O)N[C@H]2C[C@@H]2c2ccccc2)Oc2cccnc12

InChI Key: InChIKey=PTFJFPDNCOEVNS-ICZPMDSNNA-N

Data: 8 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 8 hits for monomerid = 50268383   
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
EBifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50268383
PNG
(4'-hydroxy-N-((trans)-2-phenylcyclopropyl)-3',4'-d...)
Show SMILES OC1CC2(CCN(CC2)C(=O)N[C@H]2C[C@@H]2c2ccccc2)Oc2cccnc12
Show InChI InChI=1/C22H25N3O3/c26-18-14-22(28-19-7-4-10-23-20(18)19)8-11-25(12-9-22)21(27)24-17-13-16(17)15-5-2-1-3-6-15/h1-7,10,16-18,26H,8-9,11-14H2,(H,24,27)/t16-,17+,18?/s2
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n/an/a 8n/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
Sodium channel protein type 5 subunit alpha


(Homo sapiens (Human))
BDBM50268383
PNG
(4'-hydroxy-N-((trans)-2-phenylcyclopropyl)-3',4'-d...)
Show SMILES OC1CC2(CCN(CC2)C(=O)N[C@H]2C[C@@H]2c2ccccc2)Oc2cccnc12
Show InChI InChI=1/C22H25N3O3/c26-18-14-22(28-19-7-4-10-23-20(18)19)8-11-25(12-9-22)21(27)24-17-13-16(17)15-5-2-1-3-6-15/h1-7,10,16-18,26H,8-9,11-14H2,(H,24,27)/t16-,17+,18?/s2
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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)


Article DOI: 10.1016/j.bmcl.2009.05.036
BindingDB Entry DOI: 10.7270/Q20C4VP7
More data for this
Ligand-Target Pair
Epoxide hydrolase 1


(Homo sapiens (Human))
BDBM50268383
PNG
(4'-hydroxy-N-((trans)-2-phenylcyclopropyl)-3',4'-d...)
Show SMILES OC1CC2(CCN(CC2)C(=O)N[C@H]2C[C@@H]2c2ccccc2)Oc2cccnc12
Show InChI InChI=1/C22H25N3O3/c26-18-14-22(28-19-7-4-10-23-20(18)19)8-11-25(12-9-22)21(27)24-17-13-16(17)15-5-2-1-3-6-15/h1-7,10,16-18,26H,8-9,11-14H2,(H,24,27)/t16-,17+,18?/s2
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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)


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))
BDBM50268383
PNG
(4'-hydroxy-N-((trans)-2-phenylcyclopropyl)-3',4'-d...)
Show SMILES OC1CC2(CCN(CC2)C(=O)N[C@H]2C[C@@H]2c2ccccc2)Oc2cccnc12
Show InChI InChI=1/C22H25N3O3/c26-18-14-22(28-19-7-4-10-23-20(18)19)8-11-25(12-9-22)21(27)24-17-13-16(17)15-5-2-1-3-6-15/h1-7,10,16-18,26H,8-9,11-14H2,(H,24,27)/t16-,17+,18?/s2
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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)


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))
BDBM50268383
PNG
(4'-hydroxy-N-((trans)-2-phenylcyclopropyl)-3',4'-d...)
Show SMILES OC1CC2(CCN(CC2)C(=O)N[C@H]2C[C@@H]2c2ccccc2)Oc2cccnc12
Show InChI InChI=1/C22H25N3O3/c26-18-14-22(28-19-7-4-10-23-20(18)19)8-11-25(12-9-22)21(27)24-17-13-16(17)15-5-2-1-3-6-15/h1-7,10,16-18,26H,8-9,11-14H2,(H,24,27)/t16-,17+,18?/s2
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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
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50268383
PNG
(4'-hydroxy-N-((trans)-2-phenylcyclopropyl)-3',4'-d...)
Show SMILES OC1CC2(CCN(CC2)C(=O)N[C@H]2C[C@@H]2c2ccccc2)Oc2cccnc12
Show InChI InChI=1/C22H25N3O3/c26-18-14-22(28-19-7-4-10-23-20(18)19)8-11-25(12-9-22)21(27)24-17-13-16(17)15-5-2-1-3-6-15/h1-7,10,16-18,26H,8-9,11-14H2,(H,24,27)/t16-,17+,18?/s2
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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
EBifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50268383
PNG
(4'-hydroxy-N-((trans)-2-phenylcyclopropyl)-3',4'-d...)
Show SMILES OC1CC2(CCN(CC2)C(=O)N[C@H]2C[C@@H]2c2ccccc2)Oc2cccnc12
Show InChI InChI=1/C22H25N3O3/c26-18-14-22(28-19-7-4-10-23-20(18)19)8-11-25(12-9-22)21(27)24-17-13-16(17)15-5-2-1-3-6-15/h1-7,10,16-18,26H,8-9,11-14H2,(H,24,27)/t16-,17+,18?/s2
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n/an/a 8n/an/an/an/an/an/a



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)


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)
BDBM50268383
PNG
(4'-hydroxy-N-((trans)-2-phenylcyclopropyl)-3',4'-d...)
Show SMILES OC1CC2(CCN(CC2)C(=O)N[C@H]2C[C@@H]2c2ccccc2)Oc2cccnc12
Show InChI InChI=1/C22H25N3O3/c26-18-14-22(28-19-7-4-10-23-20(18)19)8-11-25(12-9-22)21(27)24-17-13-16(17)15-5-2-1-3-6-15/h1-7,10,16-18,26H,8-9,11-14H2,(H,24,27)/t16-,17+,18?/s2
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n/an/a 31n/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